{"commit":"98610b9f13924563a769536f7a1e5801af7ec068","subject":"add purge to hsqcphpr_1Hcoupled.4.cw","message":"add purge to hsqcphpr_1Hcoupled.4.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hsqcphpr_1Hcoupled.4.cw","new_file":"hsqcphpr_1Hcoupled.4.cw","new_contents":"; 13C HSQC with 1H coupling during t1 for measurement of CCR\n; Jan 2017\n;\n; with off-resonance presat\n; ZZ\/crusher periods, clean-up gradient pairs\n; (90,-180) phase correction\n; use baseopt\n;\n;hsqcphpr\n;avance-version (07\/04\/04)\n;HSQC\n;2D H-1\/X correlation via double inept transfer\n;phase sensitive\n;with decoupling during acquisition\n;\n;G. Bodenhausen & D.J. Ruben, Chem. Phys. Lett. 69, 185 (1980)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"d2=p2\"\n\"p4=p3*2\"\n\"p22=p21*2\"\n\"d4=1s\/(cnst2*4)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf2\"\n\"d0=4u\"\n\n\"DELTA=d4-p16-d16-larger(p1,p3)-0.6366*p1\"\n\"DELTA1=d4-p19-d16-p10-p1-4u-0.6366*p1\"\n\"DELTA2=d4-p19-d16-p10-p1-12u\"\n\"acqt0=0\"\n\ndefine delay vdMin\n\"vdMin = 2*p19 + 2*d16\"\n\n; calculate offset for WFB\n\"spoff1=cnst21-o1\"\n\naqseq 312\n\n1 ze\n vdMin\n d11 pl12:f2\n2 d11 do:f2\n ; purge before d1\n 20u pl6:f1\n (2mp ph1):f1\n (3mp ph2):f1\n\n ; off-resonance presat\n 30u pl9:f1\n 30u fq=cnst21(bf hz):f1\n d1 cw:f1 ph1\n 30u do:f1\n 30u fq=0:f1\n\n ; purge equilibrium 13C\n 30u UNBLKGRAD\n 4u pl1:f1 pl2:f2\n (p3 ph1):f2\n p16:gp0\n d16\n\n ; begin main sequence\n (p1 ph1)\n p16:gp1\n d16\n DELTA\n (center (p2 ph1) (p4 ph1):f2 )\n DELTA\n p16:gp1\n d16\n (p1 ph2)\n\n ; zz purge\n p16:gp2\n d16\n\n ; 13C t1\n (p3 ph11):f2\n d0\n \"TAU = vd*0.5 - p19 - d16\"\n TAU\n p19:gp5\n d16\n (p4 ph1):f2\n 4u\n p19:gp5\n d16\n TAU\n (p3 ph12):f2\n\n ; zz purge\n p16:gp3\n d16\n\n ; final inept\n (p1 ph1)\n p19:gp4\n d16\n DELTA1\n (p10:sp1 ph3):f1\n 4u pl1:f1\n (center (p2 ph1) (p4 ph1):f2 )\n 4u\n (p10:sp1 ph3):f1\n DELTA2\n p19:gp4\n d16\n 4u BLKGRAD\n 4u pl12:f2\n\n go=2 ph31 cpd2:f2\n d11 do:f2 mc #0 to 2\n F1QF(ivd)\n F2PH(ip11, id0)\n\nexit\n\n\nph1=0\nph2=1\nph3=2\nph11=0 2\nph12=0 0 2 2\nph31=0 2 2 0\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p10 : f1 channel - 90 degree selective pulse [1000 usec]\n;sp1 : f1 channel - 90 degree WFB (p10)\n;d0 : incremented delay (2D)\n;d1 : relaxation delay; 1-5 * T1\n;d4 : 1\/(4J)XH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;cnst2: = J(XH)\n;cnst21: off-resonance presaturation frequency (bf hz)\n;inf1: 1\/SW(X) = DW(X)\n;in0: 1\/SW(X) = DW(X)\n;nd0: 1\n;NS: 2 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n;for z-only gradients:\n;gpz0: 46 %\n;gpz1: 13 %\n;gpz2: 17 %\n;gpz3: 33 %\n;gpz4: 29 %\n\n;gradients\n;p16: 1000u\n;p19: 300u\n\n;use gradient files:\n;gpnam0: SMSQ10.100\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SINE.10\n","old_contents":"; 13C HSQC with 1H coupling during t1 for measurement of CCR\n; Jan 2017\n;\n; with off-resonance presat\n; ZZ\/crusher periods, clean-up gradient pairs\n; (90,-180) phase correction\n; use baseopt\n;\n;hsqcphpr\n;avance-version (07\/04\/04)\n;HSQC\n;2D H-1\/X correlation via double inept transfer\n;phase sensitive\n;with decoupling during acquisition\n;\n;G. Bodenhausen & D.J. Ruben, Chem. Phys. Lett. 69, 185 (1980)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"d2=p2\"\n\"p4=p3*2\"\n\"p22=p21*2\"\n\"d4=1s\/(cnst2*4)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf2\"\n\"d0=4u\"\n\n\"DELTA=d4-p16-d16-larger(p1,p3)-0.6366*p1\"\n\"DELTA1=d4-p19-d16-p10-p1-4u-0.6366*p1\"\n\"DELTA2=d4-p19-d16-p10-p1-12u\"\n\"acqt0=0\"\n\ndefine delay vdMin\n\"vdMin = 2*p19 + 2*d16\"\n\n; calculate offset for WFB\n\"spoff1=cnst21-o1\"\n\naqseq 312\n\n1 ze\n vdMin\n d11 pl12:f2\n2 d11 do:f2\n3 d12\n\n ; off-resonance presat\n 30u pl9:f1\n 30u fq=cnst21(bf hz):f1\n d1 cw:f1 ph1\n 30u do:f1\n 30u fq=0:f1\n\n ; purge equilibrium 13C\n 30u UNBLKGRAD\n 4u pl1:f1 pl2:f2\n (p3 ph1):f2\n p16:gp0\n d16\n\n ; begin main sequence\n (p1 ph1)\n p16:gp1\n d16\n DELTA\n (center (p2 ph1) (p4 ph1):f2 )\n DELTA\n p16:gp1\n d16\n (p1 ph2)\n\n ; zz purge\n p16:gp2\n d16\n\n ; 13C t1\n (p3 ph11):f2\n d0\n \"TAU = vd*0.5 - p19 - d16\"\n TAU\n p19:gp5\n d16\n (p4 ph1):f2\n 4u\n p19:gp5\n d16\n TAU\n (p3 ph12):f2\n\n ; zz purge\n p16:gp3\n d16\n\n ; final inept\n (p1 ph1)\n p19:gp4\n d16\n DELTA1\n (p10:sp1 ph3):f1\n 4u pl1:f1\n (center (p2 ph1) (p4 ph1):f2 )\n 4u\n (p10:sp1 ph3):f1\n DELTA2\n p19:gp4\n d16\n 4u BLKGRAD\n 4u pl12:f2\n\n go=2 ph31 cpd2:f2\n d11 do:f2 mc #0 to 2\n F1QF(ivd)\n F2PH(ip11, id0)\n\nexit\n\n\nph1=0\nph2=1\nph3=2\nph11=0 2\nph12=0 0 2 2\nph31=0 2 2 0\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p10 : f1 channel - 90 degree selective pulse [1000 usec]\n;sp1 : f1 channel - 90 degree WFB (p10)\n;d0 : incremented delay (2D)\n;d1 : relaxation delay; 1-5 * T1\n;d4 : 1\/(4J)XH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;cnst2: = J(XH)\n;cnst21: off-resonance presaturation frequency (bf hz)\n;inf1: 1\/SW(X) = DW(X)\n;in0: 1\/SW(X) = DW(X)\n;nd0: 1\n;NS: 2 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n;for z-only gradients:\n;gpz0: 46 %\n;gpz1: 13 %\n;gpz2: 17 %\n;gpz3: 33 %\n;gpz4: 29 %\n\n;gradients\n;p16: 1000u\n;p19: 300u\n\n;use gradient files:\n;gpnam0: SMSQ10.100\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SINE.10\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"fe69d25ec8726d846e8ded01da2ae7b315985504","subject":"tidying up sfhzdqcf3.cw sequence","message":"tidying up sfhzdqcf3.cw sequence\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"sfhzdqcf3.cw","new_file":"sfhzdqcf3.cw","new_contents":";SOFAST-H(Z\/D)QC\n; Waudby, Ouvry, Davis & Christodoulou (submitted, 2019)\n; for simultaneous collection of SOFAST-HZQC and SOFAST-HDQC spectra\n;\n;run as pseudo-3D (td1 = 2)\n;process using nmrPipe scripts supplied\n\nprosol relations=\n\n#include \n#include \n#include \n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d21=1s\/(cnst4*2)\"\n\n\"in0=inf2\"\n\"td1=2\"\n\"l0=1\"\n\"acqt0=de\"\n\n# ifdef ONE_D\n\"d0=0.1u\"\n#else\n\"d0=in0\/2-p21*4\/3.1415\"\n# endif \/*ONE_D*\/\n\n\"DELTA1=d21-p16-d16-p39*cnst39\"\n\"DELTA2=p39*cnst39-de-4u\"\n\"DELTA3=DELTA1-p40*0.5\"\n\n# ifdef OFFRES_PRESAT\n \"TAU=d1-10m-60u-d12*2-d13\"\n# else\n \"TAU=d1-10m\"\n# endif \/*OFFRES_PRESAT*\/\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\naqseq 312\n\n1 ze \n d11 pl26:f3\n2 10m do:f3\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n TAU cw:f1 ph29\n d13 do:f1\n d12 pl1:f1\n 30u fq=0:f1\n# else\n TAU\n# endif \/*OFFRES_PRESAT*\/\n\n d12 pl3:f3\n 50u UNBLKGRAD\n\n ; purge Nz\n (p21 ph1):f3\n p16:gp2\n d16\n\n ; begin main sequence\n (p39:sp23 ph11):f1\n p16:gp1\n d16\n\n if \"l0 %2 == 1\"\n {\n ; 1H 180 before d0\n (lalign (DELTA3 p40:sp24 ph1) (DELTA1 p21 ph12 d0 p21 ph1 DELTA1):f3 )\n }\n else\n {\n ; 1H 180 after d0\n (ralign (p40:sp24 ph1 DELTA3 ) (DELTA1 p21 ph12 d0 p21 ph1 DELTA1):f3 )\n }\n\n DELTA2\n p16:gp1\n d16 pl26:f3\n 4u BLKGRAD\n\n go=2 ph31 cpd3:f3 \n 10m do:f3 mc #0 to 2 \n F1QF(ip12)\n F2EA(rp12 & iu0, id0)\n\nexit \n \nph1=0 \nph2=0 \nph11=0 \nph12=0 2 \nph31=0 2\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl26: f3 channel - power level for CPD\/BB decoupling (low power)\n;sp23: f1 channel - shaped pulse 120 degree (Pc9_4_120.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Reburp.1000)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (2657us at 700 MHz)\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Reburp.1000 (1935us at 700 MHz)\n;d0 : incremented delay (2D) = in0\/2-p21*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(2J)NH\n;o1 : recommended to place on H(N) = cnst19\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm) [8.2 ppm]\n;cnst21: frequency (in Hz) for off-resonance presaturation\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n;NS: 2 * n\n;DS: 16\n;aq: <= 100 msec (with low power cpd, max. 50% duty cycle)\n;td1: 2\n;td2: number of experiments\n;FnMODE[1]: QF\n;FnMODE[2]: Echo-AntiEcho\n;cpd3: decoupling according to sequence defined by cpdprg3: garp4.p62\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n; use pulse of >= 350 usec\n\n;Options:\n; -DOFFRES_PRESATURATION : off-resonance presaturation during d1 (cnst21, pl9)\n; -DONE_D : for 1D measurement with minimal evolution time (td2=1, td1=2)\n\n;use gradient ratio:\tgp 1 : gp 2\n;\t\t\t 11 : 7\n;\n;for z-only gradients:\n;gpz1: 11%\n;gpz2: 7%\n;\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n","old_contents":";SOFAST-H(Z\/D)QC\n;run as pseudo-3D (td1 = 2), add and subtract to obtain Z\/D components\n;TODO check which is Z and D!\n;\n;Added option for off-resonance presat (e.g. to suppress urea signal), 21\/6\/15\n;\n;With option for 1D (first row)\n;\n;sfhmqcf3gpph\n;avance-version (09\/11\/18)\n;SOFAST HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;P.Schanda and B. Brutscher, J. Am. Chem. Soc. 127, 8014 (2005)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d21=1s\/(cnst4*2)\"\n\n\n\"in0=inf2\"\n\n# ifdef ONE_D\n\"d0=0.1u\"\n#else\n\"d0=in0\/2-p21*4\/3.1415\"\n# endif \/*ONE_D*\/\n\n\n\"DELTA1=d21-p16-d16-p39*cnst39\"\n\"DELTA2=p39*cnst39-de-4u\"\n\"DELTA3=DELTA1-p40*0.5\"\n\"acqt0=de\"\n\n\n# ifdef OFFRES_PRESAT\n \"TAU=d1-10m-60u-d12*2-d13\"\n# else\n \"TAU=d1-10m\"\n# endif \/*OFFRES_PRESAT*\/\n\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\n\n\"td1=2\"\n\"l0=1\"\n\naqseq 312\n\n\n\n1 ze \n d11 pl26:f3\n2 10m do:f3\n\n# ifdef OFFRES_PRESAT\n\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n TAU cw:f1 ph29\n d13 do:f1\n d12 pl1:f1\n 30u fq=0:f1\n\n# else\n\n TAU\n\n# endif \/*OFFRES_PRESAT*\/\n\n3 d12 pl3:f3\n 50u UNBLKGRAD\n\n ; purge Nz\n (p21 ph1):f3\n p16:gp2\n d16\n\n ; begin main sequence\n (p39:sp23 ph11):f1\n p16:gp1\n d16\n\n if \"l0 %2 == 1\"\n {\n (lalign (DELTA3 p40:sp24 ph1) (DELTA1 p21 ph12 d0 p21 ph1 DELTA1):f3 )\n }\n else\n {\n (ralign (p40:sp24 ph1 DELTA3 ) (DELTA1 p21 ph12 d0 p21 ph1 DELTA1):f3 )\n }\n\n DELTA2\n p16:gp1\n d16 pl26:f3\n 4u BLKGRAD\n\n go=2 ph31 cpd3:f3 \n 10m do:f3 mc #0 to 2 \n F1QF(ip12)\n F2EA(rp12 & iu0, id0)\n\nexit \n \n\nph1=0 \nph2=0 \nph11=0 \nph12=0 2 \nph31=0 2\n\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB decoupling (low power)\n;sp23: f1 channel - shaped pulse 120 degree \n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n; (or Q5.1000 (90o) (2.0ms at 600.13 MHz) )\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) = in0\/2-p21*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(2J)NH\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_90.1000: 0.514\n; Pc9_4_120.1000: 0.529\n; Q5.1000: -0.07\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/ SW(N) = 2 * DW(N)\n;nd0: 1\n;NS: 2 * n\n;DS: 16\n;aq: <= 50 msec\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEC\n;cpd3: decoupling according to sequence defined by cpdprg3: garp4.p62\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n; use pulse of >= 350 usec\n\n\n;use gradient ratio:\tgp 1 : gp 2\n;\t\t\t 11 : 7\n\n\n;for z-only gradients:\n;gpz1: 11%\n;gpz2: 7%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n;$Id: sfhmqcf3gpph,v 1.1.2.8 2009\/11\/18 11:19:58 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"271653e914d6e4514f111e4def2e8e4fe9ab0e57","subject":"b_trosyetf3gpsi.3.3d.cw - correct sw","message":"b_trosyetf3gpsi.3.3d.cw - correct sw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"b_trosyetf3gpsi.3.3d.cw","new_file":"b_trosyetf3gpsi.3.3d.cw","new_contents":";b_trosyetf3gpsi.3\n;pseudo-3D for kinetics\n;\n;avance-version (15\/03\/12)\n;best-TROSY\n;2D H-1\/X correlation via TROSY\n; using sensitivity improvement\n;phase sensitive using Echo\/Antiecho \n;using f3 - channel\n;using shaped pulses for inversion and refocussing on f3\n;uncompensated version d25=d26\n;with additional 180degree pulse on N-15\n;(use parameterset B_TROSYETF3GPSI)\n;\n;Z. Solyom, M. Schwarten, L. Geist, R. Konrat D. Willbold &\n; Bernhard Brutscher, J. Biomol. NMR 55, 311-321 (2013)\n;A. Favier & B. Brutscher, J. Biomol. NMR 49, 9-15 (2011)\n;(E. Lescop, P. Schanda & B. Brutscher,\n; J. Magn. Reson. 187 163-169 (2007))\n;(T. Schulte-Herbrueggen & O.W. Sorensen, J. Magn. Reson. 144, \n; 123 - 128 (2000))\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\ndefine list EA3 = { 1.0000 0.8750 }\ndefine list EA5 = { 0.6667 1.0000 }\ndefine list EA7 = { 1.0000 0.6595 }\n\n\n\"d11=30m\"\n\n\"d25=2.7m\"\n\"d26=2.7m\"\n\n\"p19=500u\"\n\"p29=250u\"\n\n\n# ifdef CALC_SP\n\"p41=(bwfac25\/(cnst55*cnst51*bf1))*1000000\"\n\"spw25=plw1\/((p41*90.0)\/(p1*totrot25))*((p41*90.0)\/(p1*totrot25))*(integfac25*integfac25)\"\n\"spw27=plw1\/((p41*90.0)\/(p1*totrot27))*((p41*90.0)\/(p1*totrot27))*(integfac27*integfac27)\"\n\"spoal25=1\"\n\"spoal27=0\"\n\n\"p42=(bwfac26\/(cnst55*cnst52*bf1))*1000000\"\n\"spw26=plw1\/((p42*90.0)\/(p1*totrot26))*((p42*90.0)\/(p1*totrot26))*(integfac26*integfac26)\"\n\"spoal26=0.5\"\n\n\"p43=(bwfac28\/(cnst55*cnst53*bf1))*1000000\"\n\"spw28=plw1\/((p43*90.0)\/(p1*totrot28))*((p43*90.0)\/(p1*totrot28))*(integfac28*integfac28)\"\n\"spw29=plw1\/((p43*90.0)\/(p1*totrot29))*((p43*90.0)\/(p1*totrot29))*(integfac29*integfac29)\"\n\"spoal28=1\"\n\"spoal29=0\"\n# endif \/*CALC_SP*\/\n\n\n\"d0=3u\"\n\n\"in0=inf2\/2\"\n\n\n\"DELTA1=d26-p29-d16-larger(p56,p42)\/2-p41*cnst41\"\n\"DELTA6=d25-p29-d16-larger(p56,p42)\/2-p43*cnst43\"\n\"DELTA7=d26-p16-d16-larger(p57,p42)\/2\"\n\"DELTA8=de+4u\"\n\n# ifdef LABEL_CN\n\"DELTA=d0*2+p8+p21*4\/PI+de+4u\"\n# else\n\"DELTA=d0*2+p21*4\/PI+de+4u\"\n# endif \/*LABEL_CN*\/\n\n\n\"spoff13=bf2*(cnst26\/1000000)-o2\"\n\n\"spoff25=bf1*(cnst54\/1000000)-o1\"\n\"spoff26=bf1*(cnst54\/1000000)-o1\"\n\"spoff28=bf1*(cnst54\/1000000)-o1\"\n\"spoff27=bf1*(cnst54\/1000000)-o1\"\n\"spoff29=bf1*(cnst54\/1000000)-o1\"\n\n\"spoff39=0\"\n\"spoff40=0\"\n\n\n\"acqt0=0\"\nbaseopt_echo\n\naqseq 321\n\n1 d11 ze\n2 3m\n \n (p56:sp39 ph1):f3\n d1\n 50u UNBLKGRAD\n\n (p41:sp25 ph1)\n p29:gp1\n d16\n DELTA1\n (center (p42:sp26 ph1) (p56:sp39 ph1):f3 )\n DELTA1\n p29:gp1\n d16\n (p41:sp27 ph2):f1\n\n p29:gp2\n d16 pl3:f3\n\n (p21 ph5):f3\n d0\n\n# ifdef LABEL_CN\n (p8:sp13 ph1):f2\n# else\n# endif \/*LABEL_CN*\/\n\n d0\n (p56:sp39 ph1):f3\n DELTA\n\n p19:gp3*EA3\n d16\n\n (p43:sp29 ph6)\n p29:gp4\n d16\n DELTA6\n (center (p42:sp26 ph1) (p56:sp39 ph1):f3 )\n DELTA6\n p29:gp4\n d16\n (p43:sp28 ph1)\n\n p19:gp5*EA5\n d16 pl3:f3\n DELTA8\n\n (p21 ph2):f3\n p16:gp6\n d16\n DELTA7\n (center (p42:sp26 ph1) (p57:sp40 ph1):f3 )\n DELTA7\n p16:gp6\n d16 pl3:f3\n (p21 ph7:r):f3\n\n p19:gp7*EA7\n d16\n 4u BLKGRAD\n\n go=2 ph31\n 3m mc #0 to 2 \n F2EA(calgrad(EA3) & calgrad(EA5) & calgrad(EA7) & calph(ph6, +180) & calph(ph7, +180), caldel(d0, +in0) & calph(ph5, +180) & calph(ph31, +180))\n F1QF()\nexit\n\n\nph1=0\nph2=1 \nph3=2\nph4=3\nph5=0 2\nph6=3\nph7=2\nph31=0 2\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;sp13: f2 channel - shaped pulse 180 degree (Ca and C=O, adiabatic)\n;sp25: f1 channel - shaped pulse 90 degree (Pc9_4_90.1000)\n;sp26: f1 channel - shaped pulse 180 degree (Reburp.1000)\n;sp27: f1 channel - shaped pulse 90 degree (Pc9_4_90.1000)\n; for time reversed pulse\n;sp28: f1 channel - shaped pulse 90 degree (Eburp2.1000)\n;sp29: f1 channel - shaped pulse 90 degree (Eburp2tr.1000)\n; for time reversed pulse\n;sp39: f3 channel - shaped pulse 180 degree (Bip720,50,20.1)\n;sp40: f3 channel - shaped pulse 180 degree (Reburp.1000)\n;sp26: f1 channel - shaped pulse 180 degree (Reburp.1000)\n;sp28: f1 channel - shaped pulse 90 degree (Eburp2.1000)\n;sp29: f1 channel - shaped pulse 90 degree (Eburp2tr.1000)\n; for time reversed pulse\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p16: homospoil\/gradient pulse [1 msec]\n;p19: gradient pulse 2 [500 usec]\n;p21: f3 channel - 90 degree high power pulse\n;p29: gradient pulse 3 [250 usec]\n;p41: f1 channel - 90 degree shaped pulse for excitation\n; Pc9_4_90.1000 (2.2ms at 600.13 MHz)\n;p42: f1 channel - 180 degree shaped pulse for refocussing\n; Reburp.1000 (1.4ms at 600.13 MHz)\n;p43: f1 channel - 90 degree shaped pulse for excitation\n; Eburp2.1000\/Eburp2tr.1000 (1.7ms at 600.13 MHz)\n;p56: f3 channel - 180 degree shaped pulse for inversion\n; Bip720,50,20.1 (500us at 600.13 MHz)\n;p57: f3 channel - 180 degree shaped pulse for refocussing\n; Reburp.1000 (1.6ms at 600.13 MHz)\n;p42: f1 channel - 180 degree shaped pulse for refocussing\n; Reburp.1000 (2.0ms at 600.13 MHz)\n;p43: f1 channel - 90 degree shaped pulse for excitation\n; Eburp2.1000\/Eburp2tr.1000 (1.92ms at 600.13 MHz)\n;p56: f3 channel - 180 degree shaped pulse for inversion\n;p57: f3 channel - 180 degree shaped pulse for refocussing\n;d0 : incremented delay (F1) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d11: delay for disk I\/O [30 msec]\n;d16: delay for homospoil\/gradient recovery\n;d25: 1\/(4J'(NH) [2.7 msec]\n;d26: 1\/(4J(NH) [2.7 msec]\n;cnst26: Call chemical shift (offset, in ppm) [101 ppm]\n;cnst41: compensation of chemical shift evolution during p41\n; Pc9_4_90.1000: 0.529\n;cnst43: compensation of chemical shift evolution during p43\n; Eburp2.1000: 0.69\n;cnst51: scaling factor for p41 to compensate for transition region\n; Pc9_4_90.1000: 1.172\n;cnst52: scaling factor for p42 to compensate for transition region\n; Reburp.1000: 1.426\n;cnst53: scaling factor for p43 to compensate for transition region\n; Eburp2.1000: 1.000\n;cnst54: H(N) chemical shift (offset, in ppm)\n;cnst55: H(N) bandwidth (in ppm)\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/(2 * SW(N)) = DW(N)\n;nd0: 2\n;ns: 2 * n\n;ds: >= 16\n;td1: number of experiments\n;FnMODE: echo-antiecho\n\n\n;for z-only gradients:\n;gpz1: 2%\n;gpz2: 21%\n;gpz3: -80%\n;gpz4: 5%\n;gpz5: 30%\n;gpz6: 45%\n;gpz7: 30.13%\n\n;use gradient files: \n;gpnam1: SMSQ10.32\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.32\n;gpnam5: SMSQ10.100\n;gpnam6: SMSQ10.100\n;gpnam7: SMSQ10.100\n\n\n\n ;preprocessor-flags-start\n;CALC_SP: for calculation of all bandselective Proton pulses based on cnst54 and cnst55\n; option -DCALC_SP (eda: ZGOPTNS)\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with \n; option -DLABEL_CN (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\t\t\t\t\t\t\t\t\t\t \n\n\t\t\t\t\t\t\t\t\t\t \n;Processing\n\n;PHC0(F1): 45.0\n\n\n\t\t\t\t\t\t\t\t\t\t \n;$Id: b_trosyetf3gpsi.3,v 1.1.2.2 2015\/03\/12 17:07:08 ber Exp $\n","old_contents":";b_trosyetf3gpsi.3\n;pseudo-3D for kinetics\n;\n;avance-version (15\/03\/12)\n;best-TROSY\n;2D H-1\/X correlation via TROSY\n; using sensitivity improvement\n;phase sensitive using Echo\/Antiecho \n;using f3 - channel\n;using shaped pulses for inversion and refocussing on f3\n;uncompensated version d25=d26\n;with additional 180degree pulse on N-15\n;(use parameterset B_TROSYETF3GPSI)\n;\n;Z. Solyom, M. Schwarten, L. Geist, R. Konrat D. Willbold &\n; Bernhard Brutscher, J. Biomol. NMR 55, 311-321 (2013)\n;A. Favier & B. Brutscher, J. Biomol. NMR 49, 9-15 (2011)\n;(E. Lescop, P. Schanda & B. Brutscher,\n; J. Magn. Reson. 187 163-169 (2007))\n;(T. Schulte-Herbrueggen & O.W. Sorensen, J. Magn. Reson. 144, \n; 123 - 128 (2000))\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\ndefine list EA3 = { 1.0000 0.8750 }\ndefine list EA5 = { 0.6667 1.0000 }\ndefine list EA7 = { 1.0000 0.6595 }\n\n\n\"d11=30m\"\n\n\"d25=2.7m\"\n\"d26=2.7m\"\n\n\"p19=500u\"\n\"p29=250u\"\n\n\n# ifdef CALC_SP\n\"p41=(bwfac25\/(cnst55*cnst51*bf1))*1000000\"\n\"spw25=plw1\/((p41*90.0)\/(p1*totrot25))*((p41*90.0)\/(p1*totrot25))*(integfac25*integfac25)\"\n\"spw27=plw1\/((p41*90.0)\/(p1*totrot27))*((p41*90.0)\/(p1*totrot27))*(integfac27*integfac27)\"\n\"spoal25=1\"\n\"spoal27=0\"\n\n\"p42=(bwfac26\/(cnst55*cnst52*bf1))*1000000\"\n\"spw26=plw1\/((p42*90.0)\/(p1*totrot26))*((p42*90.0)\/(p1*totrot26))*(integfac26*integfac26)\"\n\"spoal26=0.5\"\n\n\"p43=(bwfac28\/(cnst55*cnst53*bf1))*1000000\"\n\"spw28=plw1\/((p43*90.0)\/(p1*totrot28))*((p43*90.0)\/(p1*totrot28))*(integfac28*integfac28)\"\n\"spw29=plw1\/((p43*90.0)\/(p1*totrot29))*((p43*90.0)\/(p1*totrot29))*(integfac29*integfac29)\"\n\"spoal28=1\"\n\"spoal29=0\"\n# endif \/*CALC_SP*\/\n\n\n\"d0=3u\"\n\n\"in0=inf1\/2\"\n\n\n\"DELTA1=d26-p29-d16-larger(p56,p42)\/2-p41*cnst41\"\n\"DELTA6=d25-p29-d16-larger(p56,p42)\/2-p43*cnst43\"\n\"DELTA7=d26-p16-d16-larger(p57,p42)\/2\"\n\"DELTA8=de+4u\"\n\n# ifdef LABEL_CN\n\"DELTA=d0*2+p8+p21*4\/PI+de+4u\"\n# else\n\"DELTA=d0*2+p21*4\/PI+de+4u\"\n# endif \/*LABEL_CN*\/\n\n\n\"spoff13=bf2*(cnst26\/1000000)-o2\"\n\n\"spoff25=bf1*(cnst54\/1000000)-o1\"\n\"spoff26=bf1*(cnst54\/1000000)-o1\"\n\"spoff28=bf1*(cnst54\/1000000)-o1\"\n\"spoff27=bf1*(cnst54\/1000000)-o1\"\n\"spoff29=bf1*(cnst54\/1000000)-o1\"\n\n\"spoff39=0\"\n\"spoff40=0\"\n\n\n\"acqt0=0\"\nbaseopt_echo\n\naqseq 321\n\n1 d11 ze\n2 3m\n \n (p56:sp39 ph1):f3\n d1\n 50u UNBLKGRAD\n\n (p41:sp25 ph1)\n p29:gp1\n d16\n DELTA1\n (center (p42:sp26 ph1) (p56:sp39 ph1):f3 )\n DELTA1\n p29:gp1\n d16\n (p41:sp27 ph2):f1\n\n p29:gp2\n d16 pl3:f3\n\n (p21 ph5):f3\n d0\n\n# ifdef LABEL_CN\n (p8:sp13 ph1):f2\n# else\n# endif \/*LABEL_CN*\/\n\n d0\n (p56:sp39 ph1):f3\n DELTA\n\n p19:gp3*EA3\n d16\n\n (p43:sp29 ph6)\n p29:gp4\n d16\n DELTA6\n (center (p42:sp26 ph1) (p56:sp39 ph1):f3 )\n DELTA6\n p29:gp4\n d16\n (p43:sp28 ph1)\n\n p19:gp5*EA5\n d16 pl3:f3\n DELTA8\n\n (p21 ph2):f3\n p16:gp6\n d16\n DELTA7\n (center (p42:sp26 ph1) (p57:sp40 ph1):f3 )\n DELTA7\n p16:gp6\n d16 pl3:f3\n (p21 ph7:r):f3\n\n p19:gp7*EA7\n d16\n 4u BLKGRAD\n\n go=2 ph31\n 3m mc #0 to 2 \n F2EA(calgrad(EA3) & calgrad(EA5) & calgrad(EA7) & calph(ph6, +180) & calph(ph7, +180), caldel(d0, +in0) & calph(ph5, +180) & calph(ph31, +180))\n F1QF()\nexit\n\n\nph1=0\nph2=1 \nph3=2\nph4=3\nph5=0 2\nph6=3\nph7=2\nph31=0 2\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;sp13: f2 channel - shaped pulse 180 degree (Ca and C=O, adiabatic)\n;sp25: f1 channel - shaped pulse 90 degree (Pc9_4_90.1000)\n;sp26: f1 channel - shaped pulse 180 degree (Reburp.1000)\n;sp27: f1 channel - shaped pulse 90 degree (Pc9_4_90.1000)\n; for time reversed pulse\n;sp28: f1 channel - shaped pulse 90 degree (Eburp2.1000)\n;sp29: f1 channel - shaped pulse 90 degree (Eburp2tr.1000)\n; for time reversed pulse\n;sp39: f3 channel - shaped pulse 180 degree (Bip720,50,20.1)\n;sp40: f3 channel - shaped pulse 180 degree (Reburp.1000)\n;sp26: f1 channel - shaped pulse 180 degree (Reburp.1000)\n;sp28: f1 channel - shaped pulse 90 degree (Eburp2.1000)\n;sp29: f1 channel - shaped pulse 90 degree (Eburp2tr.1000)\n; for time reversed pulse\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p16: homospoil\/gradient pulse [1 msec]\n;p19: gradient pulse 2 [500 usec]\n;p21: f3 channel - 90 degree high power pulse\n;p29: gradient pulse 3 [250 usec]\n;p41: f1 channel - 90 degree shaped pulse for excitation\n; Pc9_4_90.1000 (2.2ms at 600.13 MHz)\n;p42: f1 channel - 180 degree shaped pulse for refocussing\n; Reburp.1000 (1.4ms at 600.13 MHz)\n;p43: f1 channel - 90 degree shaped pulse for excitation\n; Eburp2.1000\/Eburp2tr.1000 (1.7ms at 600.13 MHz)\n;p56: f3 channel - 180 degree shaped pulse for inversion\n; Bip720,50,20.1 (500us at 600.13 MHz)\n;p57: f3 channel - 180 degree shaped pulse for refocussing\n; Reburp.1000 (1.6ms at 600.13 MHz)\n;p42: f1 channel - 180 degree shaped pulse for refocussing\n; Reburp.1000 (2.0ms at 600.13 MHz)\n;p43: f1 channel - 90 degree shaped pulse for excitation\n; Eburp2.1000\/Eburp2tr.1000 (1.92ms at 600.13 MHz)\n;p56: f3 channel - 180 degree shaped pulse for inversion\n;p57: f3 channel - 180 degree shaped pulse for refocussing\n;d0 : incremented delay (F1) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d11: delay for disk I\/O [30 msec]\n;d16: delay for homospoil\/gradient recovery\n;d25: 1\/(4J'(NH) [2.7 msec]\n;d26: 1\/(4J(NH) [2.7 msec]\n;cnst26: Call chemical shift (offset, in ppm) [101 ppm]\n;cnst41: compensation of chemical shift evolution during p41\n; Pc9_4_90.1000: 0.529\n;cnst43: compensation of chemical shift evolution during p43\n; Eburp2.1000: 0.69\n;cnst51: scaling factor for p41 to compensate for transition region\n; Pc9_4_90.1000: 1.172\n;cnst52: scaling factor for p42 to compensate for transition region\n; Reburp.1000: 1.426\n;cnst53: scaling factor for p43 to compensate for transition region\n; Eburp2.1000: 1.000\n;cnst54: H(N) chemical shift (offset, in ppm)\n;cnst55: H(N) bandwidth (in ppm)\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/(2 * SW(N)) = DW(N)\n;nd0: 2\n;ns: 2 * n\n;ds: >= 16\n;td1: number of experiments\n;FnMODE: echo-antiecho\n\n\n;for z-only gradients:\n;gpz1: 2%\n;gpz2: 21%\n;gpz3: -80%\n;gpz4: 5%\n;gpz5: 30%\n;gpz6: 45%\n;gpz7: 30.13%\n\n;use gradient files: \n;gpnam1: SMSQ10.32\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.32\n;gpnam5: SMSQ10.100\n;gpnam6: SMSQ10.100\n;gpnam7: SMSQ10.100\n\n\n\n ;preprocessor-flags-start\n;CALC_SP: for calculation of all bandselective Proton pulses based on cnst54 and cnst55\n; option -DCALC_SP (eda: ZGOPTNS)\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with \n; option -DLABEL_CN (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\t\t\t\t\t\t\t\t\t\t \n\n\t\t\t\t\t\t\t\t\t\t \n;Processing\n\n;PHC0(F1): 45.0\n\n\n\t\t\t\t\t\t\t\t\t\t \n;$Id: b_trosyetf3gpsi.3,v 1.1.2.2 2015\/03\/12 17:07:08 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"4f7e00a14bf205041f40793e3f4014e92c37ca0d","subject":"updating comments for sfhmqcf3gpph.cw","message":"updating comments for sfhmqcf3gpph.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"sfhmqcf3gpph.cw","new_file":"sfhmqcf3gpph.cw","new_contents":";Added option for off-resonance presat (e.g. to suppress urea signal), 21\/6\/15\n;\n;With option for 1D (first row)\n;\n;sfhmqcf3gpph\n;avance-version (09\/11\/18)\n;SOFAST HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;P.Schanda and B. Brutscher, J. Am. Chem. Soc. 127, 8014 (2005)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\"cnst4=92\"\n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d21=1s\/(cnst4*2)\"\n\n\n\"in0=inf1\"\n\n# ifndef ONE_D\n\n\"d0=in0\/2-p21*4\/3.1415\"\n\n# endif \/*ONE_D*\/\n\n\n\"DELTA1=d21-p16-d16-p39*cnst39\"\n\"DELTA2=p39*cnst39-de-4u\"\n\"acqt0=de\"\n\n\n# ifdef OFFRES_PRESAT\n \"TAU=d1-10m-60u-d12*2-d13\"\n# else\n \"TAU=d1-10m\"\n# endif \/*OFFRES_PRESAT*\/\n\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\n\n1 ze \n d11 pl26:f3\n2 10m do:f3\n\n# ifdef OFFRES_PRESAT\n\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n TAU cw:f1 ph29\n d13 do:f1\n d12 pl1:f1\n 30u fq=0:f1\n\n# else\n\n TAU\n\n# endif \/*OFFRES_PRESAT*\/\n\n3 d12 pl3:f3\n 50u UNBLKGRAD\n\n p16:gp2\n d16\n\n (p39:sp23 ph1):f1\n p16:gp1\n d16\n\n# ifndef ONE_D\n\n# ifdef LABEL_CN\n (center (p40:sp24 ph2):f1 (p8:sp13 ph1):f2 (DELTA1 p21 ph3 d0 p21 ph4 DELTA1):f3 )\n# else\n (center (p40:sp24 ph2):f1 (DELTA1 p21 ph3 d0 p21 ph4 DELTA1):f3 )\n# endif \/*LABEL_CN*\/\n\n# else\n\n (center (p40:sp24 ph2):f1 (DELTA1 p21 ph3 6u p21 ph4 DELTA1):f3 )\n\n# endif \/*ONE_D*\/\n\n DELTA2\n p16:gp1\n d16 pl26:f3\n 4u BLKGRAD\n go=2 ph31 cpd3:f3 \n 10m do:f3 mc #0 to 2 \n F1PH(ip3, id0)\nexit \n \n\nph1=0 \nph2=0 \nph3=0 2\nph4=0 0 2 2 \nph29=0\nph31=0 2 2 0\n\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB decoupling (low power)\n;sp13: f2 channel - shaped pulse 180 degree (adiabatic)\n;sp23: f1 channel - shaped pulse 120 degree (Pc9_4_120.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Reburp.1000)\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (2325 us at 800 MHz)\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Reburp.1000 (1700 us at 800 MHz)\n;d0 : incremented delay (2D) = in0\/2-p21*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(2J)NH\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm) [8.2 ppm]\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/ SW(N) = 2 * DW(N)\n;nd0: 1\n;NS: 2 * n\n;DS: 16\n;aq: <= 50 msec\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEC\n;cpd3: decoupling according to sequence defined by cpdprg3: garp4.p62\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n; use pulse of >= 350 usec\n\n\n;use gradient ratio:\tgp 1 : gp 2\n;\t\t\t 11 : 7\n\n\n;for z-only gradients:\n;gpz1: 11%\n;gpz2: 7%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with\n; option -DLABEL_CN (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n","old_contents":";Added option for off-resonance presat (e.g. to suppress urea signal), 21\/6\/15\n;\n;With option for 1D (first row)\n;\n;sfhmqcf3gpph\n;avance-version (09\/11\/18)\n;SOFAST HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;P.Schanda and B. Brutscher, J. Am. Chem. Soc. 127, 8014 (2005)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\"cnst4=92\"\n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d21=1s\/(cnst4*2)\"\n\n\n\"in0=inf1\"\n\n# ifndef ONE_D\n\n\"d0=in0\/2-p21*4\/3.1415\"\n\n# endif \/*ONE_D*\/\n\n\n\"DELTA1=d21-p16-d16-p39*cnst39\"\n\"DELTA2=p39*cnst39-de-4u\"\n\"acqt0=de\"\n\n\n# ifdef OFFRES_PRESAT\n \"TAU=d1-10m-60u-d12*2-d13\"\n# else\n \"TAU=d1-10m\"\n# endif \/*OFFRES_PRESAT*\/\n\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\n\n1 ze \n d11 pl26:f3\n2 10m do:f3\n\n# ifdef OFFRES_PRESAT\n\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n TAU cw:f1 ph29\n d13 do:f1\n d12 pl1:f1\n 30u fq=0:f1\n\n# else\n\n TAU\n\n# endif \/*OFFRES_PRESAT*\/\n\n3 d12 pl3:f3\n 50u UNBLKGRAD\n\n p16:gp2\n d16\n\n (p39:sp23 ph1):f1\n p16:gp1\n d16\n\n# ifndef ONE_D\n\n# ifdef LABEL_CN\n (center (p40:sp24 ph2):f1 (p8:sp13 ph1):f2 (DELTA1 p21 ph3 d0 p21 ph4 DELTA1):f3 )\n# else\n (center (p40:sp24 ph2):f1 (DELTA1 p21 ph3 d0 p21 ph4 DELTA1):f3 )\n# endif \/*LABEL_CN*\/\n\n# else\n\n (center (p40:sp24 ph2):f1 (DELTA1 p21 ph3 6u p21 ph4 DELTA1):f3 )\n\n# endif \/*ONE_D*\/\n\n DELTA2\n p16:gp1\n d16 pl26:f3\n 4u BLKGRAD\n go=2 ph31 cpd3:f3 \n 10m do:f3 mc #0 to 2 \n F1PH(ip3, id0)\nexit \n \n\nph1=0 \nph2=0 \nph3=0 2\nph4=0 0 2 2 \nph29=0\nph31=0 2 2 0\n\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB decoupling (low power)\n;sp13: f2 channel - shaped pulse 180 degree (adiabatic)\n;sp23: f1 channel - shaped pulse 120 degree \n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n; (or Q5.1000 (90o) (2.0ms at 600.13 MHz) )\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) = in0\/2-p21*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(2J)NH\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n; Q5.1000: -0.07\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/ SW(N) = 2 * DW(N)\n;nd0: 1\n;NS: 2 * n\n;DS: 16\n;aq: <= 50 msec\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEC\n;cpd3: decoupling according to sequence defined by cpdprg3: garp4.p62\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n; use pulse of >= 350 usec\n\n\n;use gradient ratio:\tgp 1 : gp 2\n;\t\t\t 11 : 7\n\n\n;for z-only gradients:\n;gpz1: 11%\n;gpz2: 7%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with\n; option -DLABEL_CN (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n;$Id: sfhmqcf3gpph,v 1.1.2.8 2009\/11\/18 11:19:58 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"fc137cb19af69b5142f8842d04b21242f3aa81b2","subject":"updating comments for sfhzdqc_ch3.cw","message":"updating comments for sfhzdqc_ch3.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"sfhzdqc_ch3.cw","new_file":"sfhzdqc_ch3.cw","new_contents":";methyl-SOFAST-H(Z\/D)QC\n;with multiplet filter\n;run as 2D with td = 6 * actual td\n;aqmod QF - sw WILL be correctly calculated\n;\n;Chris Waudby, 9\/10\/18\n;\n;Added option for off-resonance presat (e.g. to suppress urea signal), 21\/6\/15\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d21=1s\/(cnst2*2)\"\n\"d22=1s\/(cnst2*8)\" \n\"p4=p3*2\"\n\n\"in0=inf1\"\n\"d0=in0\/2\"\n\n\n\"DELTA1=d21-p16-d16*2-p39*cnst39\"\n\"DELTA2=d21-p16-d16*2-4u-de\"\n\"DELTA3=d22+d16-p40*0.5\"\n\"DELTA4=d22-p3*1.6366\"\n\"acqt0=de\"\n\n\n# ifdef OFFRES_PRESAT\n \"TAU=d1-10m-60u-d12*2-d13\"\n# else\n \"TAU=d1-10m\"\n# endif \/*OFFRES_PRESAT*\/\n\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\n\n\"l0=0\"\n\n\n1 ze \n d11 pl12:f2\n2 10m do:f2\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n TAU cw:f1 ph29\n d13 do:f1\n d12 pl1:f1\n 30u fq=0:f1\n# else\n TAU\n# endif \/*OFFRES_PRESAT*\/\n\n3 d12 pl2:f2\n 50u UNBLKGRAD\n\n ; purge Cz\n (p3 ph1):f2\n p16:gp2\n d16\n\n ; begin main sequence\n (p39:sp23 ph13):f1\n p16:gp1\n d16\n DELTA1\n\n if \"l0 % 4 == 0\"\n {\n (lalign (DELTA3 p40:sp24 ph1) (d16 p3 ph11 DELTA4 p4 ph1 d0 DELTA4 p3 ph12 d16):f2)\n }\n if \"l0 % 4 == 1\"\n {\n (lalign (DELTA3 p40:sp24 ph1) (d16 p3 ph21 DELTA4 d0 p4 ph1 DELTA4 p3 ph22 d16):f2)\n }\n if \"l0 % 4 == 2\"\n {\n (lalign (DELTA3 d0 p40:sp24 ph1) (d16 p3 ph11 DELTA4 d0 p4 ph1 DELTA4 p3 ph12 d16):f2)\n }\n if \"l0 % 4 == 3\"\n {\n (lalign (DELTA3 d0 p40:sp24 ph1) (d16 p3 ph21 DELTA4 p4 ph1 d0 DELTA4 p3 ph22 d16):f2)\n }\n\n DELTA2\n p16:gp1\n d16 pl12:f2\n 4u BLKGRAD\n\n go=2 ph31 cpd2:f2\n 10m do:f2 mc #0 to 2 \n F1I(ip11*2 & ip21*2, 3, iu0, 4)\n F1QF(id0)\n\nexit \n \n\nph1=0 \nph11=(6) 0 ;2 4\nph21=(6) 3 ;5 1\nph12=0 2\nph22=2 0\nph13=0 0 2 2\nph29=0\nph31=0 2 2 0\n\n\n;pl2 : f2 channel - power level for pulse (default)\n;pl12: f2 channel - power level for CPD\/BB decoupling (low power)\n;sp23: f1 channel - shaped pulse 120 degree (Pc9_4_120.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Reburp.1000)\n;p16: homospoil\/gradient pulse [1 msec]\n;p3: f2 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o)\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 \n;d0 : incremented delay (2D) \n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH) [125 Hz for methyls]\n;cnst19: H(met) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n;inf1: 1\/SW(C) = 2 * DW(C)\n;in0: 1\/ SW(C) = 2 * DW(C)\n;nd0: 1\n;NS: 2 * n\n;DS: 16\n;aq: <= 50 msec\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEC\n;cpd2: decoupling according to sequence defined by cpdprg2: garp4\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;use gradient ratio:\tgp 1 : gp 2\n;\t\t\t 11 : 7\n\n\n;for z-only gradients:\n;gpz1: 11%\n;gpz2: 7%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n","old_contents":";methyl-SOFAST-H(Z\/D)QC\n;with multiplet filter\n;run as 2D with td = 6 * actual td\n;aqmod QF - sw WILL be correctly calculated\n;\n;Chris Waudby, 9\/10\/18\n;\n;Added option for off-resonance presat (e.g. to suppress urea signal), 21\/6\/15\n;\n;sfhmqcf3gpph\n;avance-version (09\/11\/18)\n;SOFAST HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;P.Schanda and B. Brutscher, J. Am. Chem. Soc. 127, 8014 (2005)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d21=1s\/(cnst2*2)\"\n\"d22=1s\/(cnst2*8)\" \n\"p4=p3*2\"\n\n\"in0=inf1\"\n\"d0=in0\/2\"\n\n\n\"DELTA1=d21-p16-d16*2-p39*cnst39\"\n\"DELTA2=d21-p16-d16*2-4u-de\"\n\"DELTA3=d22+d16-p40*0.5\"\n\"DELTA4=d22-p3*1.6366\"\n\"acqt0=de\"\n\n\n# ifdef OFFRES_PRESAT\n \"TAU=d1-10m-60u-d12*2-d13\"\n# else\n \"TAU=d1-10m\"\n# endif \/*OFFRES_PRESAT*\/\n\n\n;\"spoff23=bf1*(cnst19\/1000000)-o1\"\n;\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\n\n\"l0=0\"\n\n\n1 ze \n d11 pl12:f2\n2 10m do:f2\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n TAU cw:f1 ph29\n d13 do:f1\n d12 pl1:f1\n 30u fq=0:f1\n# else\n TAU\n# endif \/*OFFRES_PRESAT*\/\n\n3 d12 pl2:f2\n 50u UNBLKGRAD\n\n ; purge Cz\n (p3 ph1):f2\n p16:gp2\n d16\n\n ; begin main sequence\n (p39:sp23 ph13):f1\n p16:gp1\n d16\n DELTA1\n\n if \"l0 % 4 == 0\"\n {\n (lalign (DELTA3 p40:sp24 ph1) (d16 p3 ph11 DELTA4 p4 ph1 d0 DELTA4 p3 ph12 d16):f2)\n }\n if \"l0 % 4 == 1\"\n {\n (lalign (DELTA3 p40:sp24 ph1) (d16 p3 ph21 DELTA4 d0 p4 ph1 DELTA4 p3 ph22 d16):f2)\n }\n if \"l0 % 4 == 2\"\n {\n (lalign (DELTA3 d0 p40:sp24 ph1) (d16 p3 ph11 DELTA4 d0 p4 ph1 DELTA4 p3 ph12 d16):f2)\n }\n if \"l0 % 4 == 3\"\n {\n (lalign (DELTA3 d0 p40:sp24 ph1) (d16 p3 ph21 DELTA4 p4 ph1 d0 DELTA4 p3 ph22 d16):f2)\n }\n\n DELTA2\n p16:gp1\n d16 pl12:f2\n 4u BLKGRAD\n\n go=2 ph31 cpd2:f2\n 10m do:f2 mc #0 to 2 \n F1I(ip11*2 & ip21*2, 3, iu0, 4)\n F1QF(id0)\n\nexit \n \n\nph1=0 \nph11=(6) 0 ;2 4\nph21=(6) 3 ;5 1\nph12=0 2\nph22=2 0\nph13=0 0 2 2\nph29=0\nph31=0 2 2 0\n\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB decoupling (low power)\n;sp23: f1 channel - shaped pulse 120 degree \n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n; (or Q5.1000 (90o) (2.0ms at 600.13 MHz) )\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) = in0\/2-p21*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(2J)NH\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_90.1000: 0.514\n; Pc9_4_120.1000: 0.529\n; Q5.1000: -0.07\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/ SW(N) = 2 * DW(N)\n;nd0: 1\n;NS: 2 * n\n;DS: 16\n;aq: <= 50 msec\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEC\n;cpd3: decoupling according to sequence defined by cpdprg3: garp4.p62\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n; use pulse of >= 350 usec\n\n\n;use gradient ratio:\tgp 1 : gp 2\n;\t\t\t 11 : 7\n\n\n;for z-only gradients:\n;gpz1: 11%\n;gpz2: 7%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n;$Id: sfhmqcf3gpph,v 1.1.2.8 2009\/11\/18 11:19:58 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"542577043c6b614f8b5e8ecb08963f6fe311973d","subject":"testing b_hncocacbgp3d.2.nuws.cw","message":"testing b_hncocacbgp3d.2.nuws.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"b_hncocacbgp3d.2.nuws.cw","new_file":"b_hncocacbgp3d.2.nuws.cw","new_contents":";b_hncocacbgp3d.2.nuws.cw\n;with NUWS in 15N dimension (for highly folded spectra)\n;NB acquistion order 312 not 321\n;Chris Waudby Dec 2017\n;\n;avance-version (15\/03\/12)\n;best-HN(CO)CACB\n;3D sequence with\n; inverse correlation for triple resonance using multiple\n; inept transfer steps\n;\n; F1(H) -> F3(N) -> F2(C=O) -> F2(Ca -> Cb,t1)\n; -> F2(C=O) -> F3(N,t2) -> F1(H,t3)\n;\n;on\/off resonance Ca and C=O pulses using shaped pulse\n;using shaped pulses for inversion and refocussing on f3\n;phase sensitive (t1)\n;phase sensitive using Echo\/Antiecho (t2)\n;using semi constant time in t2\n;(use parameterset B_HNCOCACBGP3D)\n;\n;P. Schanda, H. v. Melckebeke & B. Brutscher, \n; J. Am. Chem. Soc. 128, 9042-9043 (2006)\n;E. Lescop, P. Schanda & B. Brutscher, \n; J. Magn. Reson. 187 163-169 (2007)\n;(S. Grzesiek & A. Bax, J. Magn. Reson. 96, 432 - 440 (1992))\n;(J. Schleucher, M. Sattler & C. Griesinger, \n; Angew. Chem. Int. Ed. 32, 1489-1491 (1993))\n;(L.E. Kay, G.Y. Xu & T. Yamazaki, J. Magn. Reson. A109, \n; 129-133 (1994))\n;\n;$CLASS=HighRes\n;$DIM=3D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\ndefine loopcounter dsFlag\n\"dsFlag=1\"\n\n\"d11=30m\"\n\n\"d22=4.5m\"\n\"d23=12m\"\n\"d26=2.7m\"\n\n# ifdef LABEL_CB\n\"d28=7.2m\"\n# else\n\"d28=3.6m\"\n# endif \/*LABEL_CB*\/\n\n\"p29=250u\"\n\n\n# ifdef CALC_SP\n\"p41=(bwfac25\/(cnst55*cnst51*bf1))*1000000\"\n\"spw25=plw1\/((p41*90.0)\/(p1*totrot25))*((p41*90.0)\/(p1*totrot25))*(integfac25*integfac25)\"\n\"spw27=plw1\/((p41*90.0)\/(p1*totrot27))*((p41*90.0)\/(p1*totrot27))*(integfac27*integfac27)\"\n\"spoal25=1\"\n\"spoal27=0\"\n\n\"p42=(bwfac26\/(cnst55*cnst52*bf1))*1000000\"\n\"spw26=plw1\/((p42*90.0)\/(p1*totrot26))*((p42*90.0)\/(p1*totrot26))*(integfac26*integfac26)\"\n\"spoal26=0.5\"\n\n\"p43=(bwfac28\/(cnst55*cnst53*bf1))*1000000\"\n\"spw28=plw1\/((p43*90.0)\/(p1*totrot28))*((p43*90.0)\/(p1*totrot28))*(integfac28*integfac28)\"\n\"spw29=plw1\/((p43*90.0)\/(p1*totrot29))*((p43*90.0)\/(p1*totrot29))*(integfac29*integfac29)\"\n\"spoal28=1\"\n\"spoal29=0\"\n# endif \/*CALC_SP*\/\n\n\n\"d0=3u\"\n\"d10=3u\"\n\"d29=3u\"\n\"d30=d23-p43-4u-p21*4\/PI\"\n\n\"in0=inf1\/2\"\n\"in10=inf2\/2\"\n\n\"FACTOR2=d30*10000000*2\/td2\"\n\"INCR2=FACTOR2\/10000000\"\n\n\"if ( INCR2 > in10 ) { in30 = in10; } else { in30 = INCR2; }\"\n\"if ( INCR2 > in10 ) { in29 = 0; } else { in29=in10-INCR2; }\"\n\n\n\"TAU=larger(p14,p44)\"\n\n\"DELTA=d0*2+larger(TAU,p56)-TAU\"\n\"DELTA1=d26-p29-d16-p41*cnst41-larger(p42,p56)\/2\"\n\"DELTA2=d23-d26-p44-p16-d16-p14-d29\"\n\"DELTA3=d26-p19-d16-p42\/2\"\n\"DELTA4=d26-p29-d16-p43*cnst43-larger(p42,p56)\/2\"\n\"DELTA5=p16+d16+de+8u\" \n\"DELTA6=d23-larger(p42,p57)\/2\"\n\"DELTA7=d23-larger(p42,p57)\/2-p44-d26\"\n\"DELTA8=d26-p14-d10\"\n\"DELTA9=d22-p14-4u\"\n\n\n\"spoff2=0\"\n\"spoff3=0\"\n\"spoff5=bf2*((cnst22-cnst21)\/1000000)\"\n\"spoff7=bf2*((cnst21-cnst23)\/1000000)\"\n\"spoff8=0\"\n\n\"spoff25=bf1*(cnst54\/1000000)-o1\"\n\"spoff26=bf1*(cnst54\/1000000)-o1\"\n\"spoff27=bf1*(cnst54\/1000000)-o1\"\n\"spoff28=bf1*(cnst54\/1000000)-o1\"\n\"spoff29=bf1*(cnst54\/1000000)-o1\"\n\"spoff30=0\"\n\n; number of complex points\n\"l3=td1\/2\"\n\"l6=td2\/2\"\n\naqseq 312\n\n\n\"acqt0=0\"\nbaseopt_echo\n\n\n1 d11 ze\n d11 pl26:f3 \n2 d11 do:f3\n3 d1 fq=cnst21(bf ppm):f2\n 50u UNBLKGRAD\n\n (p41:sp25 ph1)\n p29:gp3\n d16\n DELTA1\n (center (p42:sp26 ph1) (p56:sp39 ph1):f3 )\n DELTA1\n p29:gp3\n d16\n (p41:sp27 ph2):f1 \n\n p16:gp4\n d16 pl3:f3\n\n (p21 ph1):f3\n DELTA6\n (center (p14:sp3 ph1):f2 (p57:sp40 ph1):f3 )\n DELTA7\n (p44:sp30 ph1)\n d26 pl3:f3\n (p21 ph1):f3\n (p44:sp30 ph1)\n\n p16:gp5\n d16\n\n (p13:sp2 ph3):f2\n 4u\n (p14:sp5 ph1):f2\n DELTA9\n (p14:sp3 ph1):f2\n 4u\n (p14:sp5 ph1):f2\n DELTA9\n (p13:sp8 ph2):f2\n\n 4u\n 30u fq=cnst23(bf ppm):f2\n\n (p13:sp2 ph4):f2\n d28\n (p14:sp3 ph1):f2\n d28\n (p13:sp8 ph2):f2\n d0\n (center (p44:sp30 ph1) (p14:sp7 ph1):f2 (p56:sp39 ph7):f3 )\n d0\n 4u\n (p14:sp3 ph1):f2\n DELTA\n (center (p44:sp30 ph1) (p14:sp7 ph1):f2 )\n 4u\n (p13:sp2 ph9):f2\n d28\n (p14:sp3 ph1):f2\n d28\n (p13:sp8 ph10):f2\n\n 4u\n 30u fq=cnst21(bf ppm):f2\n\n (p13:sp2 ph2):f2\n DELTA9\n (p14:sp5 ph1):f2\n 4u\n (p14:sp3 ph1):f2\n DELTA9\n (p14:sp5 ph1):f2\n 4u\n (p13:sp8 ph1):f2\n\n p16:gp6\n d16 pl3:f3\n\n (p44:sp30 ph1)\n (p21 ph8):f3\n 2u\n (p56:sp39 ph1):f3\n d10\n (p14:sp5 ph1):f2\n DELTA8\n (p44:sp30 ph1)\n DELTA2\n p16:gp1*EA\n d16 \n (p14:sp3 ph1):f2 \n d29\n (p56:sp39 ph7):f3\n d30\n 2u pl3:f3\n (p43:sp28 ph1) \n (p21 ph5):f3\n p19:gp7\n d16\n DELTA3\n (center (p42:sp26 ph1) (p57:sp40 ph1):f3 )\n DELTA3\n p19:gp7\n d16 pl3:f3\n (p21 ph6):f3\n\n (p43:sp29 ph2)\n p29:gp8\n d16\n DELTA4\n (center (p42:sp26 ph1) (p56:sp39 ph1):f3 )\n DELTA4\n p29:gp8\n d16\n (p43:sp28 ph1)\n DELTA5\n (p42:sp26 ph1)\n 4u\n p16:gp2\n d16 pl26:f3\n 4u BLKGRAD\n go=2 ph31 cpd3:f3 \n\n; begin NUWS bit \n if \"dsFlag==0\" goto 10\n zd\n \"dsFlag=0\"\n10 4u\n\n; repeat acquisition block according to schedule in vclist\n lo to 2 times c\n\n; save data, reset scan counter\n 4u do:f3\n d11 wr #0 if #0 zd \n\n; 13C looping\n 1u dp9\n 1u dp10\n lo to 3 times 2\n 1u id0\n 1u ip9\n 1u ip9\n lo to 3 times l3\n\n; 15N looping (and NUWS incrementation)\n 4u ivc\n 1u rp9\n 1u rp10\n 1u rd0\n 1u igrad EA\n 1u ip6\n 1u ip6\n lo to 3 times 2\n 1u id10\n 1u id29\n 1u dd30\n 1u ip8\n 1u ip8\n 1u ip31\n 1u ip31\n lo to 3 times l6\n\n; d11 do:f3 mc #0 to 2 \n; F1PH(calph(ph9, -90) & calph(ph10, -90), caldel(d0, +in0) & calph(ph9, +180)) \n; F2EA(calgrad(EA) & calph(ph6, +180), caldel(d10, +in10) & caldel(d29, +in29) & caldel(d30, -in30) & calph(ph8, +180) & calph(ph31, +180))\n; TAU\nexit\n\n\nph1=0\nph2=1 \nph3=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph4=0\nph5=0 0 2 2\nph6=1 1 3 3\nph7=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph8=0\nph9=3 1\nph10=0 2 0 2 2 0 2 0\nph31=0 2 2 0 2 0 0 2 2 0 0 2 0 2 2 0\n\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB low power decoupling\n;sp2: f2 channel - shaped pulse 90 degree (on resonance)\n;sp3: f2 channel - shaped pulse 180 degree (on resonance)\n;sp5: f2 channel - shaped pulse 180 degree (Ca off resonance)\n;sp7: f2 channel - shaped pulse 180 degree (C=O off resonance)\n;sp8: f2 channel - shaped pulse 90 degree (on resonance)\n; for time reversed pulse\n;sp25: f1 channel - shaped pulse 90 degree (Pc9_4_90.1000)\n;sp26: f1 channel - shaped pulse 180 degree (Reburp.1000)\n;sp27: f1 channel - shaped pulse 90 degree (Pc9_4_90.1000)\n; for time reversed pulse\n;sp28: f1 channel - shaped pulse 90 degree (Eburp2.1000)\n;sp29: f1 channel - shaped pulse 90 degree (Eburp2tr.1000)\n; for time reversed pulse\n;sp30: f1 channel - shaped pulse 180 degree (Bip720,50,20.1)\n;sp39: f3 channel - shaped pulse 180 degree (Bip720,50,20.1)\n;sp40: f3 channel - shaped pulse 180 degree (Reburp.1000)\n;p13: f2 channel - 90 degree shaped pulse\n;p14: f2 channel - 180 degree shaped pulse\n;p16: homospoil\/gradient pulse [1 msec]\n;p19: gradient pulse 2 [500 usec]\n;p21: f3 channel - 90 degree high power pulse\n;p29: gradient pulse 3 [250 usec]\n;p41: f1 channel - 90 degree shaped pulse for excitation\n; Pc9_4_90.1000 (2.2ms at 600.13 MHz)\n;p42: f1 channel - 180 degree shaped pulse for refocussing\n; Reburp.1000 (1.4ms at 600.13 MHz)\n;p43: f1 channel - 90 degree shaped pulse for excitation\n; Eburp2.1000\/Eburp2tr.1000 (1.7ms at 600.13 MHz)\n;p44: f1 channel - 180 degree shaped pulse for refocussing\n; Bip720,50,20.1 (200us at 600.13 MHz)\n;p56: f3 channel - 180 degree shaped pulse for inversion\n; Bip720,50,20.1 (500us at 600.13 MHz)\n;p57: f3 channel - 180 degree shaped pulse for refocussing\n; Reburp.1000 (1.6ms at 600.13 MHz)\n;d0 : incremented delay (F1 in 3D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d10: incremented delay (F2 in 3D) [3 usec]\n;d11: delay for disk I\/O [30 msec]\n;d16: delay for homospoil\/gradient recovery\n;d22: 1\/(4J(COCa) [4.5 msec]\n;d23: 1\/(4J(NCO) [12 msec]\n;d26: 1\/(4J(NH) [2.7 msec]\n;d28: 1\/(4J(CaCb) [3.6 msec or 7.2 msec]\n;d29: incremented delay (F2 in 3D) [3 usec]\n;d30: decremented delay (F2 in 3D) = d23-p43-4u-p21*4\/PI\n;cnst21: CO chemical shift (offset, in ppm)\n;cnst22: Calpha chemical shift (offset, in ppm)\n;cnst23: Caliphatic chemical shift (offset, in ppm)\n;cnst41: compensation of chemical shift evolution during p41\n; Pc9_4_90.1000: 0.529\n;cnst43: compensation of chemical shift evolution during p43\n; Eburp2.1000: 0.5\n;cnst51: scaling factor for p41 to compensate for transition region\n; Pc9_4_90.1000: 1.172\n;cnst52: scaling factor for p42 to compensate for transition region\n; Reburp.1000: 1.426\n;cnst53: scaling factor for p43 to compensate for transition region\n; Eburp2.1000: 1.000\n;cnst54: H(N) chemical shift (offset, in ppm)\n;cnst55: H(N) bandwidth (in ppm)\n;o2p: Caliphatic chemical shift (cnst23)\n;inf1: 1\/SW(Cali) = 2 * DW(Cali)\n;inf2: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/(2 * SW(Cali)) = DW(Cali)\n;nd0: 2\n;in10: 1\/(2 * SW(N)) = DW(N)\n;nd10: 2\n;in29: = (1 - k2) * in10\n;in30: = k2 * in10\n;ns: 8 * n\n;ds: >= 16\n;aq: <= 50 msec\n;td1: number of experiments in F1\n;td2: number of experiments in F2\n;FnMODE: States-TPPI (or TPPI) in F1\n;FnMODE: echo-antiecho in F2\n;cpd3: decoupling according to sequence defined by cpdprg3: garp4.p62\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 80%\n;gpz2: 8.1%\n;gpz3: 11%\n;gpz4: 70%\n;gpz5: 40%\n;gpz6: 75%\n;gpz7: 29%\n;gpz8: 17%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.32\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n;gpnam6: SMSQ10.100\n;gpnam7: SMSQ10.50\n;gpnam8: SMSQ10.32\n\n\n\n ;preprocessor-flags-start\n;LABEL_CB: for Cb only start experiment with\n; option -DLABEL_CB (eda: ZGOPTNS)\n;CALC_SP: for calculation of all bandselective Proton pulses based on cnst54 and cnst55\n; option -DCALC_SP (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n\n;$Id: b_hncocacbgp3d.2,v 1.1.2.2 2015\/03\/12 17:07:07 ber Exp $\n","old_contents":";b_hncocacbgp3d.2.nuws.cw\n;with NUWS in 15N dimension (for highly folded spectra)\n;NB acquistion order 312 not 321\n;Chris Waudby Dec 2017\n;\n;avance-version (15\/03\/12)\n;best-HN(CO)CACB\n;3D sequence with\n; inverse correlation for triple resonance using multiple\n; inept transfer steps\n;\n; F1(H) -> F3(N) -> F2(C=O) -> F2(Ca -> Cb,t1)\n; -> F2(C=O) -> F3(N,t2) -> F1(H,t3)\n;\n;on\/off resonance Ca and C=O pulses using shaped pulse\n;using shaped pulses for inversion and refocussing on f3\n;phase sensitive (t1)\n;phase sensitive using Echo\/Antiecho (t2)\n;using semi constant time in t2\n;(use parameterset B_HNCOCACBGP3D)\n;\n;P. Schanda, H. v. Melckebeke & B. Brutscher, \n; J. Am. Chem. Soc. 128, 9042-9043 (2006)\n;E. Lescop, P. Schanda & B. Brutscher, \n; J. Magn. Reson. 187 163-169 (2007)\n;(S. Grzesiek & A. Bax, J. Magn. Reson. 96, 432 - 440 (1992))\n;(J. Schleucher, M. Sattler & C. Griesinger, \n; Angew. Chem. Int. Ed. 32, 1489-1491 (1993))\n;(L.E. Kay, G.Y. Xu & T. Yamazaki, J. Magn. Reson. A109, \n; 129-133 (1994))\n;\n;$CLASS=HighRes\n;$DIM=3D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\ndefine loopcounter dsFlag\n\"dsFlag=1\"\n\n\"d11=30m\"\n\n\"d22=4.5m\"\n\"d23=12m\"\n\"d26=2.7m\"\n\n# ifdef LABEL_CB\n\"d28=7.2m\"\n# else\n\"d28=3.6m\"\n# endif \/*LABEL_CB*\/\n\n\"p29=250u\"\n\n\n# ifdef CALC_SP\n\"p41=(bwfac25\/(cnst55*cnst51*bf1))*1000000\"\n\"spw25=plw1\/((p41*90.0)\/(p1*totrot25))*((p41*90.0)\/(p1*totrot25))*(integfac25*integfac25)\"\n\"spw27=plw1\/((p41*90.0)\/(p1*totrot27))*((p41*90.0)\/(p1*totrot27))*(integfac27*integfac27)\"\n\"spoal25=1\"\n\"spoal27=0\"\n\n\"p42=(bwfac26\/(cnst55*cnst52*bf1))*1000000\"\n\"spw26=plw1\/((p42*90.0)\/(p1*totrot26))*((p42*90.0)\/(p1*totrot26))*(integfac26*integfac26)\"\n\"spoal26=0.5\"\n\n\"p43=(bwfac28\/(cnst55*cnst53*bf1))*1000000\"\n\"spw28=plw1\/((p43*90.0)\/(p1*totrot28))*((p43*90.0)\/(p1*totrot28))*(integfac28*integfac28)\"\n\"spw29=plw1\/((p43*90.0)\/(p1*totrot29))*((p43*90.0)\/(p1*totrot29))*(integfac29*integfac29)\"\n\"spoal28=1\"\n\"spoal29=0\"\n# endif \/*CALC_SP*\/\n\n\n\"d0=3u\"\n\"d10=3u\"\n\"d29=3u\"\n\"d30=d23-p43-4u-p21*4\/PI\"\n\n\"in0=inf1\/2\"\n\"in10=inf2\/2\"\n\n\"FACTOR2=d30*10000000*2\/td2\"\n\"INCR2=FACTOR2\/10000000\"\n\n\"if ( INCR2 > in10 ) { in30 = in10; } else { in30 = INCR2; }\"\n\"if ( INCR2 > in10 ) { in29 = 0; } else { in29=in10-INCR2; }\"\n\n\n\"TAU=larger(p14,p44)\"\n\n\"DELTA=d0*2+larger(TAU,p56)-TAU\"\n\"DELTA1=d26-p29-d16-p41*cnst41-larger(p42,p56)\/2\"\n\"DELTA2=d23-d26-p44-p16-d16-p14-d29\"\n\"DELTA3=d26-p19-d16-p42\/2\"\n\"DELTA4=d26-p29-d16-p43*cnst43-larger(p42,p56)\/2\"\n\"DELTA5=p16+d16+de+8u\" \n\"DELTA6=d23-larger(p42,p57)\/2\"\n\"DELTA7=d23-larger(p42,p57)\/2-p44-d26\"\n\"DELTA8=d26-p14-d10\"\n\"DELTA9=d22-p14-4u\"\n\n\n\"spoff2=0\"\n\"spoff3=0\"\n\"spoff5=bf2*((cnst22-cnst21)\/1000000)\"\n\"spoff7=bf2*((cnst21-cnst23)\/1000000)\"\n\"spoff8=0\"\n\n\"spoff25=bf1*(cnst54\/1000000)-o1\"\n\"spoff26=bf1*(cnst54\/1000000)-o1\"\n\"spoff27=bf1*(cnst54\/1000000)-o1\"\n\"spoff28=bf1*(cnst54\/1000000)-o1\"\n\"spoff29=bf1*(cnst54\/1000000)-o1\"\n\"spoff30=0\"\n\n; number of complex points\n\"l3=td1\/2\"\n\"l6=td2\/2\"\n\naqseq 312\n\n\n\"acqt0=0\"\nbaseopt_echo\n\n\n1 d11 ze\n d11 pl26:f3 \n2 d11 do:f3\n3 d1 fq=cnst21(bf ppm):f2\n 50u UNBLKGRAD\n\n (p41:sp25 ph1)\n p29:gp3\n d16\n DELTA1\n (center (p42:sp26 ph1) (p56:sp39 ph1):f3 )\n DELTA1\n p29:gp3\n d16\n (p41:sp27 ph2):f1 \n\n p16:gp4\n d16 pl3:f3\n\n (p21 ph1):f3\n DELTA6\n (center (p14:sp3 ph1):f2 (p57:sp40 ph1):f3 )\n DELTA7\n (p44:sp30 ph1)\n d26 pl3:f3\n (p21 ph1):f3\n (p44:sp30 ph1)\n\n p16:gp5\n d16\n\n (p13:sp2 ph3):f2\n 4u\n (p14:sp5 ph1):f2\n DELTA9\n (p14:sp3 ph1):f2\n 4u\n (p14:sp5 ph1):f2\n DELTA9\n (p13:sp8 ph2):f2\n\n 4u\n 30u fq=cnst23(bf ppm):f2\n\n (p13:sp2 ph4):f2\n d28\n (p14:sp3 ph1):f2\n d28\n (p13:sp8 ph2):f2\n d0\n (center (p44:sp30 ph1) (p14:sp7 ph1):f2 (p56:sp39 ph7):f3 )\n d0\n 4u\n (p14:sp3 ph1):f2\n DELTA\n (center (p44:sp30 ph1) (p14:sp7 ph1):f2 )\n 4u\n (p13:sp2 ph9):f2\n d28\n (p14:sp3 ph1):f2\n d28\n (p13:sp8 ph10):f2\n\n 4u\n 30u fq=cnst21(bf ppm):f2\n\n (p13:sp2 ph2):f2\n DELTA9\n (p14:sp5 ph1):f2\n 4u\n (p14:sp3 ph1):f2\n DELTA9\n (p14:sp5 ph1):f2\n 4u\n (p13:sp8 ph1):f2\n\n p16:gp6\n d16 pl3:f3\n\n (p44:sp30 ph1)\n (p21 ph8):f3\n 2u\n (p56:sp39 ph1):f3\n d10\n (p14:sp5 ph1):f2\n DELTA8\n (p44:sp30 ph1)\n DELTA2\n p16:gp1*EA\n d16 \n (p14:sp3 ph1):f2 \n d29\n (p56:sp39 ph7):f3\n d30\n 2u pl3:f3\n (p43:sp28 ph1) \n (p21 ph5):f3\n p19:gp7\n d16\n DELTA3\n (center (p42:sp26 ph1) (p57:sp40 ph1):f3 )\n DELTA3\n p19:gp7\n d16 pl3:f3\n (p21 ph6):f3\n\n (p43:sp29 ph2)\n p29:gp8\n d16\n DELTA4\n (center (p42:sp26 ph1) (p56:sp39 ph1):f3 )\n DELTA4\n p29:gp8\n d16\n (p43:sp28 ph1)\n DELTA5\n (p42:sp26 ph1)\n 4u\n p16:gp2\n d16 pl26:f3\n 4u BLKGRAD\n go=2 ph31 cpd3:f3 \n\n; begin NUWS bit \n if \"dsFlag==0\" goto 10\n zd\n \"dsFlag=0\"\n10 4u\n\n; repeat acquisition block according to schedule in vclist\n lo to 2 times c\n\n; save data, reset scan counter\n 4u do:f3\n d11 wr #0 if #0 zd \n\n; 13C looping\n 4u dp9 dp10\n lo to 3 times 2\n 4u id0 ip9*2\n lo to 3 times l3\n\n; 15N looping (and NUWS incrementation)\n 4u ivc\n 4u rp9 rp10 rd0\n 4u igrad EA ip6*2\n lo to 3 times 2\n 4u id10 id29 dd30 ip8*2 ip31*2\n lo to 3 times l6\n\n; d11 do:f3 mc #0 to 2 \n; F1PH(calph(ph9, -90) & calph(ph10, -90), caldel(d0, +in0) & calph(ph9, +180)) \n; F2EA(calgrad(EA) & calph(ph6, +180), caldel(d10, +in10) & caldel(d29, +in29) & caldel(d30, -in30) & calph(ph8, +180) & calph(ph31, +180))\n; TAU\nexit\n\n\nph1=0\nph2=1 \nph3=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph4=0\nph5=0 0 2 2\nph6=1 1 3 3\nph7=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph8=0\nph9=3 1\nph10=0 2 0 2 2 0 2 0\nph31=0 2 2 0 2 0 0 2 2 0 0 2 0 2 2 0\n\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB low power decoupling\n;sp2: f2 channel - shaped pulse 90 degree (on resonance)\n;sp3: f2 channel - shaped pulse 180 degree (on resonance)\n;sp5: f2 channel - shaped pulse 180 degree (Ca off resonance)\n;sp7: f2 channel - shaped pulse 180 degree (C=O off resonance)\n;sp8: f2 channel - shaped pulse 90 degree (on resonance)\n; for time reversed pulse\n;sp25: f1 channel - shaped pulse 90 degree (Pc9_4_90.1000)\n;sp26: f1 channel - shaped pulse 180 degree (Reburp.1000)\n;sp27: f1 channel - shaped pulse 90 degree (Pc9_4_90.1000)\n; for time reversed pulse\n;sp28: f1 channel - shaped pulse 90 degree (Eburp2.1000)\n;sp29: f1 channel - shaped pulse 90 degree (Eburp2tr.1000)\n; for time reversed pulse\n;sp30: f1 channel - shaped pulse 180 degree (Bip720,50,20.1)\n;sp39: f3 channel - shaped pulse 180 degree (Bip720,50,20.1)\n;sp40: f3 channel - shaped pulse 180 degree (Reburp.1000)\n;p13: f2 channel - 90 degree shaped pulse\n;p14: f2 channel - 180 degree shaped pulse\n;p16: homospoil\/gradient pulse [1 msec]\n;p19: gradient pulse 2 [500 usec]\n;p21: f3 channel - 90 degree high power pulse\n;p29: gradient pulse 3 [250 usec]\n;p41: f1 channel - 90 degree shaped pulse for excitation\n; Pc9_4_90.1000 (2.2ms at 600.13 MHz)\n;p42: f1 channel - 180 degree shaped pulse for refocussing\n; Reburp.1000 (1.4ms at 600.13 MHz)\n;p43: f1 channel - 90 degree shaped pulse for excitation\n; Eburp2.1000\/Eburp2tr.1000 (1.7ms at 600.13 MHz)\n;p44: f1 channel - 180 degree shaped pulse for refocussing\n; Bip720,50,20.1 (200us at 600.13 MHz)\n;p56: f3 channel - 180 degree shaped pulse for inversion\n; Bip720,50,20.1 (500us at 600.13 MHz)\n;p57: f3 channel - 180 degree shaped pulse for refocussing\n; Reburp.1000 (1.6ms at 600.13 MHz)\n;d0 : incremented delay (F1 in 3D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d10: incremented delay (F2 in 3D) [3 usec]\n;d11: delay for disk I\/O [30 msec]\n;d16: delay for homospoil\/gradient recovery\n;d22: 1\/(4J(COCa) [4.5 msec]\n;d23: 1\/(4J(NCO) [12 msec]\n;d26: 1\/(4J(NH) [2.7 msec]\n;d28: 1\/(4J(CaCb) [3.6 msec or 7.2 msec]\n;d29: incremented delay (F2 in 3D) [3 usec]\n;d30: decremented delay (F2 in 3D) = d23-p43-4u-p21*4\/PI\n;cnst21: CO chemical shift (offset, in ppm)\n;cnst22: Calpha chemical shift (offset, in ppm)\n;cnst23: Caliphatic chemical shift (offset, in ppm)\n;cnst41: compensation of chemical shift evolution during p41\n; Pc9_4_90.1000: 0.529\n;cnst43: compensation of chemical shift evolution during p43\n; Eburp2.1000: 0.5\n;cnst51: scaling factor for p41 to compensate for transition region\n; Pc9_4_90.1000: 1.172\n;cnst52: scaling factor for p42 to compensate for transition region\n; Reburp.1000: 1.426\n;cnst53: scaling factor for p43 to compensate for transition region\n; Eburp2.1000: 1.000\n;cnst54: H(N) chemical shift (offset, in ppm)\n;cnst55: H(N) bandwidth (in ppm)\n;o2p: Caliphatic chemical shift (cnst23)\n;inf1: 1\/SW(Cali) = 2 * DW(Cali)\n;inf2: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/(2 * SW(Cali)) = DW(Cali)\n;nd0: 2\n;in10: 1\/(2 * SW(N)) = DW(N)\n;nd10: 2\n;in29: = (1 - k2) * in10\n;in30: = k2 * in10\n;ns: 8 * n\n;ds: >= 16\n;aq: <= 50 msec\n;td1: number of experiments in F1\n;td2: number of experiments in F2\n;FnMODE: States-TPPI (or TPPI) in F1\n;FnMODE: echo-antiecho in F2\n;cpd3: decoupling according to sequence defined by cpdprg3: garp4.p62\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 80%\n;gpz2: 8.1%\n;gpz3: 11%\n;gpz4: 70%\n;gpz5: 40%\n;gpz6: 75%\n;gpz7: 29%\n;gpz8: 17%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.32\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n;gpnam6: SMSQ10.100\n;gpnam7: SMSQ10.50\n;gpnam8: SMSQ10.32\n\n\n\n ;preprocessor-flags-start\n;LABEL_CB: for Cb only start experiment with\n; option -DLABEL_CB (eda: ZGOPTNS)\n;CALC_SP: for calculation of all bandselective Proton pulses based on cnst54 and cnst55\n; option -DCALC_SP (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n\n;$Id: b_hncocacbgp3d.2,v 1.1.2.2 2015\/03\/12 17:07:07 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"15260953831363600fc0492b7c0acc8fd30d4edc","subject":"add presat option and 13C purge","message":"add presat option and 13C purge\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hsqcctetgpsp.cw","new_file":"hsqcctetgpsp.cw","new_contents":";hsqcctetgpsp.cw\n;avance-version (15\/02\/27)\n;HSQC\n;2D H-1\/X correlation via double inept transfer\n;phase sensitive using Echo\/Antiecho-TPPI gradient selection\n;with decoupling during acquisition\n;constant time version\n;using trim pulses in inept transfer\n;using shaped pulses for inversion on f2 - channel\n;\n;(G.W. Vuister & A. Bax, J. Magn. Reson. 98, 428-435 (1992))\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\"d4=1s\/(cnst2*4)\"\n\"d11=30m\"\n\"d12=20u\"\n\n\n\"d0=3u\"\n\"d20=d23-p16-d16-p14*1.5-4u-d12\"\n\n\"in0=inf1\/2\"\n\n\"in20=in0\"\n\n\"td1=tdmax(td1,d20*2,in20)\"\n\n\n\"DELTA1=d4-larger(p2,p8)\/2-p16-de-8u\"\n\"DELTA2=d4-larger(p2,p8)\/2-4u-p16-d16\"\n\"DELTA3=d23-d0-p14\/2-larger(p14,p22)-4u\"\n\"DELTA4=d4-larger(p2,p8)\/2-p1*2\/PI-4u-p16-d16\"\n\n\n\"spoff3=0\"\n\"spoff5=bf2*(cnst21\/1000000)-o2\"\n\"spoff13=0\"\n\n\n\"acqt0=0\"\nbaseopt_echo\n\n\n1 ze \n d11 pl1:f1 pl12:f2 pl3:f3\n2 d11 do:f2\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst19(bf hz):f1\n 4u pl9:f1\n d1 cw:f1 ph1\n 4u do:f1\n 30u fq=0:f1\n# else\n d1\n# endif \/*OFFRES_PRESAT*\/\n\n ; purge 13C\n d12 pl1:f1 pl2:f2\n 50u UNBLKGRAD\n (p3 ph1):f2\n 4u\n p16:gp1\n d16*2 \n\n ; begin HSQC\n (p1 ph1)\n 4u\n p16:gp4\n d16\n DELTA2 pl0:f2\n (center (p2 ph1) (p8:sp13 ph6):f2 )\n DELTA2 pl2:f2 \n p16:gp4\n d16\n#ifdef NOZZ1\n (p1 ph2) (p3 ph3):f2\n#else\n (p1 ph2)\n ; zz filter\n 4u\n p16:gp3*-0.8\n d16\n (p3 ph3):f2\n#endif \/*NOZZ1*\/\n ; t1 evolution\n d0\n (center (p2 ph5) (p14:sp5 ph1):f2 (p22 ph1):f3 )\n 4u\n DELTA3 pl0:f2\n (p14:sp3 ph4):f2\n d20\n p16:gp1*EA*-1\n d16 pl0:f2\n (p14:sp5 ph1):f2 \n 4u\n d12 pl2:f2\n\n#ifdef NOZZ2\n (ralign (p1 ph1) (p3 ph4):f2 )\n#else\n (p3 ph4):f2\n ; zz filter\n 4u\n p16:gp3\n d16\n (p1 ph1)\n#endif \/*NOZZ2*\/\n ; back-transfer\n 4u\n p16:gp5\n d16\n DELTA4 pl0:f2\n (center (p2 ph1) (p8:sp13 ph1):f2 )\n 4u\n p16:gp2\n DELTA1 pl12:f2\n 4u BLKGRAD\n go=2 ph31 cpd2:f2 \n d11 do:f2 mc #0 to 2 \n F1EA(calgrad(EA), caldel(d0, +in0) & caldel(d20, -in20) & calph(ph3, +180) & calph(ph6, +180) & calph(ph31, +180))\nexit \n \n\nph1=0\nph2=1\nph3=0 2\nph4=0 0 0 0 2 2 2 2\nph5=0 0 2 2\nph6=0\nph31=0 2 0 2 2 0 2 0\n\n\n;pl0 : 0W\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;sp3 : f2 channel - shaped pulse 180 degree (on resonance)\n;sp5 : f2 channel - shaped pulse 180 degree (off resonance)\n;sp13: f2 channel - shaped pulse 180 degree (adiabatic)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p14: f2 channel - 180 degree shaped pulse\n;p16: homospoil\/gradient pulse\n;p22: f3 channel - 180 degree high power pulse\n;p28: f1 channel - trim pulse [1 msec]\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d4 : 1\/(4J)XH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d20 : = d23\n;d23: d23 = T : 13.3 or 26.6 msec\n; 2T (constant time period) = n\/J(CC)\n;cnst2: = J(XH)\n;cnst19: water frequency (in ppm)\n;cnst21: CO chemical shift (offset, in ppm)\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;in20: = in0\n;nd0: 2\n;ns: 4 * n\n;ds: 32\n;td1: number of experiments\n;FnMODE: echo-antiecho\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 80%\n;gpz2: 30.1% for C-13\n;gpz3: 55% (zz filters)\n;gpz4: 13% (180 refocusing)\n;gpz5: 10% (180 refocusing)\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n\n\n\n\n;$Id: hsqcctetgpsp,v 1.8.2.1 2015\/03\/03 11:21:23 ber Exp $\n","old_contents":";hsqcctetgpsp.cw\n;avance-version (15\/02\/27)\n;HSQC\n;2D H-1\/X correlation via double inept transfer\n;phase sensitive using Echo\/Antiecho-TPPI gradient selection\n;with decoupling during acquisition\n;constant time version\n;using trim pulses in inept transfer\n;using shaped pulses for inversion on f2 - channel\n;\n;(G.W. Vuister & A. Bax, J. Magn. Reson. 98, 428-435 (1992))\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\"d4=1s\/(cnst2*4)\"\n\"d11=30m\"\n\"d12=20u\"\n\n\n\"d0=3u\"\n\"d20=d23-p16-d16-p14*1.5-4u-d12\"\n\n\"in0=inf1\/2\"\n\n\"in20=in0\"\n\n\"td1=tdmax(td1,d20*2,in20)\"\n\n\n\"DELTA1=d4-larger(p2,p8)\/2-p16-de-8u\"\n\"DELTA2=d4-larger(p2,p8)\/2-4u-p16-d16\"\n\"DELTA3=d23-d0-p14\/2-larger(p14,p22)-4u\"\n\"DELTA4=d4-larger(p2,p8)\/2-p1*2\/PI-4u-p16-d16\"\n\n\n\"spoff3=0\"\n\"spoff5=bf2*(cnst21\/1000000)-o2\"\n\"spoff13=0\"\n\n\n\"acqt0=0\"\nbaseopt_echo\n\n\n1 ze \n d11 pl12:f2 pl3:f3\n2 d1 do:f2\n\n 4u UNBLKGRAD\n\n (p1 ph1)\n 4u\n p16:gp4\n d16\n DELTA2 pl0:f2\n (center (p2 ph1) (p8:sp13 ph6):f2 )\n DELTA2 pl2:f2 \n p16:gp4\n d16\n#ifdef NOZZ1\n (p1 ph2) (p3 ph3):f2\n#else\n (p1 ph2)\n ; zz filter\n 4u\n p16:gp3*-0.8\n d16\n (p3 ph3):f2\n#endif \/*NOZZ1*\/\n ; t1 evolution\n d0\n (center (p2 ph5) (p14:sp5 ph1):f2 (p22 ph1):f3 )\n 4u\n DELTA3 pl0:f2\n (p14:sp3 ph4):f2\n d20\n p16:gp1*EA*-1\n d16 pl0:f2\n (p14:sp5 ph1):f2 \n 4u\n d12 pl2:f2\n\n#ifdef NOZZ2\n (ralign (p1 ph1) (p3 ph4):f2 )\n#else\n (p3 ph4):f2\n ; zz filter\n 4u\n p16:gp3\n d16\n (p1 ph1)\n#endif \/*NOZZ2*\/\n ; back-transfer\n 4u\n p16:gp5\n d16\n DELTA4 pl0:f2\n (center (p2 ph1) (p8:sp13 ph1):f2 )\n 4u\n p16:gp2\n DELTA1 pl12:f2\n 4u BLKGRAD\n go=2 ph31 cpd2:f2 \n d1 do:f2 mc #0 to 2 \n F1EA(calgrad(EA), caldel(d0, +in0) & caldel(d20, -in20) & calph(ph3, +180) & calph(ph6, +180) & calph(ph31, +180))\nexit \n \n\nph1=0\nph2=1\nph3=0 2\nph4=0 0 0 0 2 2 2 2\nph5=0 0 2 2\nph6=0\nph31=0 2 0 2 2 0 2 0\n\n\n;pl0 : 0W\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;sp3 : f2 channel - shaped pulse 180 degree (on resonance)\n;sp5 : f2 channel - shaped pulse 180 degree (off resonance)\n;sp13: f2 channel - shaped pulse 180 degree (adiabatic)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p14: f2 channel - 180 degree shaped pulse\n;p16: homospoil\/gradient pulse\n;p22: f3 channel - 180 degree high power pulse\n;p28: f1 channel - trim pulse [1 msec]\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d4 : 1\/(4J)XH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d20 : = d23\n;d23: d23 = T : 13.3 or 26.6 msec\n; 2T (constant time period) = n\/J(CC)\n;cnst2: = J(XH)\n;cnst21: CO chemical shift (offset, in ppm)\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;in20: = in0\n;nd0: 2\n;ns: 4 * n\n;ds: 32\n;td1: number of experiments\n;FnMODE: echo-antiecho\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 80%\n;gpz2: 30.1% for C-13\n;gpz3: 55% (zz filters)\n;gpz4: 13% (180 refocusing)\n;gpz5: 10% (180 refocusing)\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n\n\n\n\n;$Id: hsqcctetgpsp,v 1.8.2.1 2015\/03\/03 11:21:23 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"7c6bb6ac3d133756a758ab49be3f4d27a6af2477","subject":"updating comments for b_trosy_hzdqc.cw","message":"updating comments for b_trosy_hzdqc.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"b_trosy_hzdqc.cw","new_file":"b_trosy_hzdqc.cw","new_contents":";BEST-TROSY-H(Z\/D)QC\n; Waudby, Ouvry, Davis & Christodoulou (J Biomol NMR, in press)\n;\n;options:\n; -DLABEL_CN = 13C decoupling\n; -DDQ = HDQC (otherwise runs HZQC)\n; -DONE_D = first-row\n; -DOFFRES_PRESAT = presat, pl9 on cnst21 (Hz bf)\n\nprosol relations=\n\n#include \n#include \n#include \n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d21=1s\/(cnst4*4)\"\n\n\"p22=p21*2\"\n\n\"in0=inf1\"\n# ifdef ONE_D\n\"d0=2u\"\n#else\n\"d0=in0\/2-p21*4\/3.1415\"\n# endif \/*ONE_D*\/\n\n\"d2=p39-p39*cnst39-0.3633*p21\"\n\"d3=0.5*p40-0.3633*p21\"\n\"DELTA1=d21-p39*cnst39-p40*0.5-p16-d16-4u\"\n\"DELTA2=d21-0.3633*p21-p16-d16-4u-0.5*p40\"\n\"DELTA3=d21-p40-p16-d16-4u\"\n\"DELTA4=d21-0.5*p40-p16-d16-4u-p21-de\"\n\"acqt0=de\"\n\n#ifdef LABEL_CN\n\"d10=DELTA3+d3+p21+d0*0.5-p8*0.5\"\n\"d9=DELTA3+d3+p21+d0*0.5-p8*0.5\"\n\"in10=in0*0.5\"\n\"in9=in0*0.5\"\n#endif\n\n# ifdef OFFRES_PRESAT\n \"TAU=d1-d11-60u-d12*2-d13-d12-50u-p21-2*p16-2*d16-12u\"\n# else\n \"TAU=d1-d11-d12-50u-p21-2*p16-2*d16-12u\"\n# endif \/*OFFRES_PRESAT*\/\n\n\n;\"spoff23=bf1*(cnst19\/1000000)-o1\"\n;\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\"spoff23=0\" ; for amides on-resonance (recommended)\n\"spoff24=0\"\n\n\"l0=1\" ; loop counter for shifting 1H 180 pulse between echo\/anti-echoes\n\n1 ze \n d11 \n2 d11 \n\n 4u UNBLKGRAD\n p16:gp3\n d16\n 4u BLKGRAD\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n TAU cw:f1 ph1\n d13 do:f1\n d12 pl1:f1\n 30u fq=0:f1\n# else\n TAU\n# endif \/*OFFRES_PRESAT*\/\n\n3 d12 pl3:f3\n 50u UNBLKGRAD\n\n ; purge Nz\n (p21 ph1):f3\n 4u\n p16:gp0\n d16\n\n ; begin main sequence\n if \"l0 %2 == 1\"\n {\n (p39:sp23 ph10) (d2 p21 ph11):f3\n }\n else\n {\n (p39:sp23 ph10) (d2 p21 ph21):f3\n }\n\n DELTA1\n 4u\n p16:gp1\n d16\n (center (p40:sp24 ph1) (p22 ph12):f3 )\n 4u\n p16:gp1\n d16\n\n if \"l0 %2 == 1\"\n {\n#ifdef LABEL_CN\n (ralign (p40:sp24 ph16 DELTA3) (DELTA2 p21 ph13 d0 p21 ph1 d3 DELTA3):f3 (p8:sp13 ph1 d10):f2 )\n#else\n (ralign (p40:sp24 ph16) (DELTA2 p21 ph13 d0 p21 ph1 d3):f3 )\n DELTA3\n#endif \/*LABEL_CN*\/\n }\n else\n {\n#ifdef LABEL_CN\n (DELTA3 p40:sp24 ph16) (DELTA3 d3 p21 ph23 d0 p21 ph1 DELTA2):f3 (d9 p8:sp13 ph1):f2\n#else\n DELTA3\n (p40:sp24 ph16) (d3 p21 ph23 d0 p21 ph1 DELTA2):f3 \n#endif \/*LABEL_CN*\/\n }\n 4u\n p16:gp2\n d16\n (center (p40:sp24 ph1) (p22 ph1):f3 )\n 4u\n p16:gp2\n d16\n DELTA4 BLKGRAD\n (p21 ph14):f3\n\n go=2 ph31 \n#ifdef LABEL_CN\n d11 mc #0 to 2 \n F1EA(iu0 & ip13*2 & ip14*2, id0 & id10 & id9 & ip10*2 & ip31*2)\n#else\n d11 mc #0 to 2 \n F1EA(iu0 & ip13*2 & ip14*2, id0 & ip10*2 & ip31*2)\n#endif \/*LABEL_CN*\/\n\nexit \n \nph1=0 \nph10=0\nph11=2 0 3 1 \nph21=2 0 1 3\nph12=0 \n#ifdef DQ\nph13=1 3 2 0\nph23=1 3 0 2\nph14=3\n#else \/* ZQ *\/\nph13=1 3 0 2\nph23=1 3 2 0\nph14=1\n#endif\nph16=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph31=0 2 3 1 2 0 1 3\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl26: f3 channel - power level for CPD\/BB decoupling (low power)\n;sp23: f1 channel - shaped pulse 90 degree (Pc9_4_90.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Reburp.1000)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p39: f1 channel - 90 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (1958us at 950 MHz)\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Reburp.1000 (1432us at 950 MHz)\n;d0 : incremented delay (2D) = in0\/2-p21*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(4J)NH\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm) [8.2 ppm]\n;cnst21: frequency (in Hz) for off-resonance presaturation\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_90.1000: 0.514\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: Echo-AntiEcho\n\n;use gradient ratio:\tgp 0 : gp 1 : gp 2\n;\t\t\t-16 : 11 : 7\n\n;for z-only gradients:\n;gpz0: -16%\n;gpz1: 11%\n;gpz2: 7%\n;gpz3: -23%\n\n;use gradient files: \n;gpnam0: SMSQ10.100\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n\n;Processing\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n\n","old_contents":";BEST-TROSY-H(Z\/D)QC\n; Waudby, Ouvry, Davis & Christodoulou (submitted, 2019)\n;\n;options:\n; -DLABEL_CN = 13C decoupling\n; -DDQ = HDQC (otherwise runs HZQC)\n; -DONE_D = first-row\n; -DOFFRES_PRESAT = presat, pl9 on cnst21 (Hz bf)\n\nprosol relations=\n\n#include \n#include \n#include \n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d21=1s\/(cnst4*4)\"\n\n\"p22=p21*2\"\n\n\"in0=inf1\"\n# ifdef ONE_D\n\"d0=2u\"\n#else\n\"d0=in0\/2-p21*4\/3.1415\"\n# endif \/*ONE_D*\/\n\n\"d2=p39-p39*cnst39-0.3633*p21\"\n\"d3=0.5*p40-0.3633*p21\"\n\"DELTA1=d21-p39*cnst39-p40*0.5-p16-d16-4u\"\n\"DELTA2=d21-0.3633*p21-p16-d16-4u-0.5*p40\"\n\"DELTA3=d21-p40-p16-d16-4u\"\n\"DELTA4=d21-0.5*p40-p16-d16-4u-p21-de\"\n\"acqt0=de\"\n\n#ifdef LABEL_CN\n\"d10=DELTA3+d3+p21+d0*0.5-p8*0.5\"\n\"d9=DELTA3+d3+p21+d0*0.5-p8*0.5\"\n\"in10=in0*0.5\"\n\"in9=in0*0.5\"\n#endif\n\n# ifdef OFFRES_PRESAT\n \"TAU=d1-d11-60u-d12*2-d13-d12-50u-p21-2*p16-2*d16-12u\"\n# else\n \"TAU=d1-d11-d12-50u-p21-2*p16-2*d16-12u\"\n# endif \/*OFFRES_PRESAT*\/\n\n\n;\"spoff23=bf1*(cnst19\/1000000)-o1\"\n;\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\"spoff23=0\" ; for amides on-resonance (recommended)\n\"spoff24=0\"\n\n\"l0=1\" ; loop counter for shifting 1H 180 pulse between echo\/anti-echoes\n\n1 ze \n d11 \n2 d11 \n\n 4u UNBLKGRAD\n p16:gp3\n d16\n 4u BLKGRAD\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n TAU cw:f1 ph1\n d13 do:f1\n d12 pl1:f1\n 30u fq=0:f1\n# else\n TAU\n# endif \/*OFFRES_PRESAT*\/\n\n3 d12 pl3:f3\n 50u UNBLKGRAD\n\n ; purge Nz\n (p21 ph1):f3\n 4u\n p16:gp0\n d16\n\n ; begin main sequence\n if \"l0 %2 == 1\"\n {\n (p39:sp23 ph10) (d2 p21 ph11):f3\n }\n else\n {\n (p39:sp23 ph10) (d2 p21 ph21):f3\n }\n\n DELTA1\n 4u\n p16:gp1\n d16\n (center (p40:sp24 ph1) (p22 ph12):f3 )\n 4u\n p16:gp1\n d16\n\n if \"l0 %2 == 1\"\n {\n#ifdef LABEL_CN\n (ralign (p40:sp24 ph16 DELTA3) (DELTA2 p21 ph13 d0 p21 ph1 d3 DELTA3):f3 (p8:sp13 ph1 d10):f2 )\n#else\n (ralign (p40:sp24 ph16) (DELTA2 p21 ph13 d0 p21 ph1 d3):f3 )\n DELTA3\n#endif \/*LABEL_CN*\/\n }\n else\n {\n#ifdef LABEL_CN\n (DELTA3 p40:sp24 ph16) (DELTA3 d3 p21 ph23 d0 p21 ph1 DELTA2):f3 (d9 p8:sp13 ph1):f2\n#else\n DELTA3\n (p40:sp24 ph16) (d3 p21 ph23 d0 p21 ph1 DELTA2):f3 \n#endif \/*LABEL_CN*\/\n }\n 4u\n p16:gp2\n d16\n (center (p40:sp24 ph1) (p22 ph1):f3 )\n 4u\n p16:gp2\n d16\n DELTA4 BLKGRAD\n (p21 ph14):f3\n\n go=2 ph31 \n#ifdef LABEL_CN\n d11 mc #0 to 2 \n F1EA(iu0 & ip13*2 & ip14*2, id0 & id10 & id9 & ip10*2 & ip31*2)\n#else\n d11 mc #0 to 2 \n F1EA(iu0 & ip13*2 & ip14*2, id0 & ip10*2 & ip31*2)\n#endif \/*LABEL_CN*\/\n\nexit \n \nph1=0 \nph10=0\nph11=2 0 3 1 \nph21=2 0 1 3\nph12=0 \n#ifdef DQ\nph13=1 3 2 0\nph23=1 3 0 2\nph14=3\n#else \/* ZQ *\/\nph13=1 3 0 2\nph23=1 3 2 0\nph14=1\n#endif\nph16=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph31=0 2 3 1 2 0 1 3\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl26: f3 channel - power level for CPD\/BB decoupling (low power)\n;sp23: f1 channel - shaped pulse 90 degree (Pc9_4_90.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Reburp.1000)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p39: f1 channel - 90 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (1958us at 950 MHz)\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Reburp.1000 (1432us at 950 MHz)\n;d0 : incremented delay (2D) = in0\/2-p21*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(4J)NH\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm) [8.2 ppm]\n;cnst21: frequency (in Hz) for off-resonance presaturation\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_90.1000: 0.514\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: Echo-AntiEcho\n\n;use gradient ratio:\tgp 0 : gp 1 : gp 2\n;\t\t\t-16 : 11 : 7\n\n;for z-only gradients:\n;gpz0: -16%\n;gpz1: 11%\n;gpz2: 7%\n;gpz3: -23%\n\n;use gradient files: \n;gpnam0: SMSQ10.100\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n\n;Processing\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"79b2c1d09960036f6b0e3779e340d45c563f8200","subject":"updating comments for sfhzdqcf3.cw","message":"updating comments for sfhzdqcf3.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"sfhzdqcf3.cw","new_file":"sfhzdqcf3.cw","new_contents":";SOFAST-H(Z\/D)QC\n; Waudby, Ouvry, Davis & Christodoulou (J Biomol NMR, in press)\n; for simultaneous collection of SOFAST-HZQC and SOFAST-HDQC spectra\n;\n;run as pseudo-3D (td1 = 2)\n;process using nmrPipe scripts supplied\n\nprosol relations=\n\n#include \n#include \n#include \n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d21=1s\/(cnst4*2)\"\n\n\"in0=inf2\"\n\"td1=2\"\n\"l0=1\"\n\"acqt0=de\"\n\n# ifdef ONE_D\n\"d0=0.1u\"\n#else\n\"d0=in0\/2-p21*4\/3.1415\"\n# endif \/*ONE_D*\/\n\n\"DELTA1=d21-p16-d16-p39*cnst39\"\n\"DELTA2=p39*cnst39-de-4u\"\n\"DELTA3=DELTA1-p40*0.5\"\n\n# ifdef OFFRES_PRESAT\n \"TAU=d1-10m-60u-d12*2-d13\"\n# else\n \"TAU=d1-10m\"\n# endif \/*OFFRES_PRESAT*\/\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\naqseq 312\n\n1 ze \n d11 pl26:f3\n2 10m do:f3\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n TAU cw:f1 ph29\n d13 do:f1\n d12 pl1:f1\n 30u fq=0:f1\n# else\n TAU\n# endif \/*OFFRES_PRESAT*\/\n\n d12 pl3:f3\n 50u UNBLKGRAD\n\n ; purge Nz\n (p21 ph1):f3\n p16:gp2\n d16\n\n ; begin main sequence\n (p39:sp23 ph11):f1\n p16:gp1\n d16\n\n if \"l0 %2 == 1\"\n {\n ; 1H 180 before d0\n (lalign (DELTA3 p40:sp24 ph1) (DELTA1 p21 ph12 d0 p21 ph1 DELTA1):f3 )\n }\n else\n {\n ; 1H 180 after d0\n (ralign (p40:sp24 ph1 DELTA3 ) (DELTA1 p21 ph12 d0 p21 ph1 DELTA1):f3 )\n }\n\n DELTA2\n p16:gp1\n d16 pl26:f3\n 4u BLKGRAD\n\n go=2 ph31 cpd3:f3 \n 10m do:f3 mc #0 to 2 \n F1QF(ip12)\n F2EA(rp12 & iu0, id0)\n\nexit \n \nph1=0 \nph2=0 \nph11=0 \nph12=0 2 \nph31=0 2\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl26: f3 channel - power level for CPD\/BB decoupling (low power)\n;sp23: f1 channel - shaped pulse 120 degree (Pc9_4_120.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Reburp.1000)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (2325 us at 800 MHz)\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Reburp.1000 (1700 us at 800 MHz)\n;d0 : incremented delay (2D) = in0\/2-p21*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(2J)NH\n;o1 : recommended to place on H(N) = cnst19\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm) [8.2 ppm]\n;cnst21: frequency (in Hz) for off-resonance presaturation\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n;NS: 2 * n\n;DS: 16\n;aq: <= 100 msec (with low power cpd, max. 50% duty cycle)\n;td1: 2\n;td2: number of experiments\n;FnMODE[1]: QF\n;FnMODE[2]: Echo-AntiEcho\n;cpd3: decoupling according to sequence defined by cpdprg3: garp4.p62\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n; use pulse of >= 350 usec\n\n;Options:\n; -DOFFRES_PRESATURATION : off-resonance presaturation during d1 (cnst21, pl9)\n; -DONE_D : for 1D measurement with minimal evolution time (td2=1, td1=2)\n\n;use gradient ratio:\tgp 1 : gp 2\n;\t\t\t 11 : 7\n;\n;for z-only gradients:\n;gpz1: 11%\n;gpz2: 7%\n;\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n","old_contents":";SOFAST-H(Z\/D)QC\n; Waudby, Ouvry, Davis & Christodoulou (submitted, 2019)\n; for simultaneous collection of SOFAST-HZQC and SOFAST-HDQC spectra\n;\n;run as pseudo-3D (td1 = 2)\n;process using nmrPipe scripts supplied\n\nprosol relations=\n\n#include \n#include \n#include \n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d21=1s\/(cnst4*2)\"\n\n\"in0=inf2\"\n\"td1=2\"\n\"l0=1\"\n\"acqt0=de\"\n\n# ifdef ONE_D\n\"d0=0.1u\"\n#else\n\"d0=in0\/2-p21*4\/3.1415\"\n# endif \/*ONE_D*\/\n\n\"DELTA1=d21-p16-d16-p39*cnst39\"\n\"DELTA2=p39*cnst39-de-4u\"\n\"DELTA3=DELTA1-p40*0.5\"\n\n# ifdef OFFRES_PRESAT\n \"TAU=d1-10m-60u-d12*2-d13\"\n# else\n \"TAU=d1-10m\"\n# endif \/*OFFRES_PRESAT*\/\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\naqseq 312\n\n1 ze \n d11 pl26:f3\n2 10m do:f3\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n TAU cw:f1 ph29\n d13 do:f1\n d12 pl1:f1\n 30u fq=0:f1\n# else\n TAU\n# endif \/*OFFRES_PRESAT*\/\n\n d12 pl3:f3\n 50u UNBLKGRAD\n\n ; purge Nz\n (p21 ph1):f3\n p16:gp2\n d16\n\n ; begin main sequence\n (p39:sp23 ph11):f1\n p16:gp1\n d16\n\n if \"l0 %2 == 1\"\n {\n ; 1H 180 before d0\n (lalign (DELTA3 p40:sp24 ph1) (DELTA1 p21 ph12 d0 p21 ph1 DELTA1):f3 )\n }\n else\n {\n ; 1H 180 after d0\n (ralign (p40:sp24 ph1 DELTA3 ) (DELTA1 p21 ph12 d0 p21 ph1 DELTA1):f3 )\n }\n\n DELTA2\n p16:gp1\n d16 pl26:f3\n 4u BLKGRAD\n\n go=2 ph31 cpd3:f3 \n 10m do:f3 mc #0 to 2 \n F1QF(ip12)\n F2EA(rp12 & iu0, id0)\n\nexit \n \nph1=0 \nph2=0 \nph11=0 \nph12=0 2 \nph31=0 2\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl26: f3 channel - power level for CPD\/BB decoupling (low power)\n;sp23: f1 channel - shaped pulse 120 degree (Pc9_4_120.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Reburp.1000)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (2657us at 700 MHz)\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Reburp.1000 (1935us at 700 MHz)\n;d0 : incremented delay (2D) = in0\/2-p21*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(2J)NH\n;o1 : recommended to place on H(N) = cnst19\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm) [8.2 ppm]\n;cnst21: frequency (in Hz) for off-resonance presaturation\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n;NS: 2 * n\n;DS: 16\n;aq: <= 100 msec (with low power cpd, max. 50% duty cycle)\n;td1: 2\n;td2: number of experiments\n;FnMODE[1]: QF\n;FnMODE[2]: Echo-AntiEcho\n;cpd3: decoupling according to sequence defined by cpdprg3: garp4.p62\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n; use pulse of >= 350 usec\n\n;Options:\n; -DOFFRES_PRESATURATION : off-resonance presaturation during d1 (cnst21, pl9)\n; -DONE_D : for 1D measurement with minimal evolution time (td2=1, td1=2)\n\n;use gradient ratio:\tgp 1 : gp 2\n;\t\t\t 11 : 7\n;\n;for z-only gradients:\n;gpz1: 11%\n;gpz2: 7%\n;\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"09393357929cb56d7699cda05769f63ec8e301a3","subject":"hmqcgpphpr_zqdqT2.cw fixed and working OK","message":"hmqcgpphpr_zqdqT2.cw fixed and working OK\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hmqcgpphpr_zqdqT2.cw","new_file":"hmqcgpphpr_zqdqT2.cw","new_contents":";methyl ZQ and DQ T2 measurement using HMQC with multiplet filter\n;Chris Waudby, July 2020\n;\n;set td2 = 6 * desired td (3 step cycle for ZQ\/DQ selection + 2 step cycle for multiplet suppression)\n;\n;avance-version (07\/04\/04)\n;HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;A. Bax, R.H. Griffey & B.L. Hawkins, J. Magn. Reson. 55, 301 (1983)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d3=1s\/(cnst2*8)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf2\"\n\"d0=2*0.63662*p3 + in0\/2\"\n\n; loop counter for ZQ\/DQ and E\/AE blocks\n\"l1 = 0\"\n\n\"acqt0=0\"\nbaseopt_echo\n\naqseq 321\n\n1 ze \n d11 pl12:f2\n2 d11 do:f2\n ; purge before d1\n 20u pl6:f1\n (2mp ph1):f1\n (3mp ph2):f1\n\n 4u BLKGRAD\n\n ; relaxation period, with off-res presat\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n d1 cw:f1 ph29\n d13 do:f1\n d12 pl1:f1 pl2:f2\n 30u fq=0:f1\n 50u UNBLKGRAD\n\n (p3 ph1):f2 ; crush eq'm 13C magnetisation\n d13\n p16:gp1\n d16\n\n ; start main sequence\n (p1 ph1):f1 ; INEPT\n \"DELTA1 = d2 - p1*0.6366\"\n DELTA1\n\n if \"l1 % 4 == 0\"\n {\n (p3 ph11):f2\n \"DELTA = d3 - p3\"\n DELTA\n (p3*2 ph1):f2\n \"DELTA = vd*0.5 + d0*0.5 - p3 - p1*2 - p19 - d16\"\n DELTA\n p19:gp2\n d16\n (p1 ph2):f1\n (p2 ph1):f1\n (p1 ph2):f1\n \"DELTA = d3 + d0*0.5 - p3 - p1*2\"\n DELTA\n (p3*2 ph1):f2\n p19:gp2\n d16\n \"DELTA = vd*0.5 - p3 - p19 - d16\"\n DELTA\n (p3 ph1):f2\n }\n\n if \"l1 % 4 == 1\"\n {\n (p3 ph11):f2\n (p3*2 ph1):f2\n \"DELTA = d3 - p3 + vd*0.5 + d0*0.5 - p3 - p1*2 - p19 - d16\"\n DELTA\n p19:gp2\n d16\n (p1 ph2):f1\n (p2 ph1):f1\n (p1 ph2):f1\n \"DELTA = d0*0.5 - p1*2\"\n DELTA\n (p3*2 ph1):f2\n p19:gp2\n d16\n \"DELTA = d3 - p3 + vd*0.5 - p3 - p19 - d16\"\n DELTA\n (p3 ph1):f2\n }\n\n if \"l1 % 4 == 2\"\n {\n (p3 ph11):f2\n \"DELTA = vd*0.5 - p3 - p19 - d16\"\n DELTA\n p19:gp2\n d16\n (p3*2 ph1):f2\n \"DELTA = d3 + d0*0.5 - p3 - p1*2\"\n DELTA\n (p1 ph2):f1\n (p2 ph1):f1\n (p1 ph2):f1\n p19:gp2\n d16\n \"DELTA = vd*0.5 + d0*0.5 - p3 - p1*2 - p19 - d16\"\n DELTA\n (p3*2 ph1):f2\n \"DELTA = d3 - p3\"\n DELTA\n (p3 ph1):f2\n }\n\n if \"l1 % 4 == 3\"\n {\n (p3 ph11):f2\n \"DELTA = vd*0.5 - p3 - p19 - d16 + d3 - p3\"\n DELTA\n p19:gp2\n d16\n (p3*2 ph1):f2\n \"DELTA = d0*0.5 - p1*2\"\n DELTA\n (p1 ph2):f1\n (p2 ph1):f1\n (p1 ph2):f1\n p19:gp2\n d16\n \"DELTA = vd*0.5 + d0*0.5 - p3 - p1*2 - p19 - d16 + d3 - p3\"\n DELTA\n (p3*2 ph1):f2\n (p3 ph1):f2\n }\n\n ; back-transfer\n \"DELTA2 = d2 - d12 - 4u\"\n DELTA2\n d12 pl12:f2\n 4u BLKGRAD\n\n ; acquisition\n go=2 ph31 cpd2:f2 \n\n d11 do:f2 mc #0 to 2\n F2I(ip11, 3, iu1, 2)\n F2EA(iu1, id0)\n F1QF(rd0 & rp11 & ru1 & ivd)\n\n 4u BLKGRAD\nexit \n \n\nph1= 0 \nph2= 1 \nph11= (3) 0\nph29=0\nph31=0\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p19: gradient pulse [300 usec]\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d3 : 1\/(8J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;l0: number of repeats for entire experiment\n;NS: 1 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 7%\n;gpz3: -40%\n;gpz4: 29%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.32\n;gpnam4: SMSQ10.32\n","old_contents":";methyl ZQ and DQ T2 measurement using HMQC with multiplet filter\n;Chris Waudby, July 2020\n;\n;set td2 = 6 * desired td (3 step cycle for ZQ\/DQ selection + 2 step cycle for multiplet suppression)\n;\n;avance-version (07\/04\/04)\n;HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;A. Bax, R.H. Griffey & B.L. Hawkins, J. Magn. Reson. 55, 301 (1983)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d3=1s\/(cnst2*8)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf2\"\n\"d0=2*0.63662*p3 + in0\/2\"\n\n; loop counter for ZQ\/DQ and E\/AE blocks\n\"l1 = 0\"\n\n\"acqt0=0\"\nbaseopt_echo\n\naqseq 321\n\n1 ze \n d11 pl12:f2\n2 d11 do:f2\n ; purge before d1\n 20u pl6:f1\n (2mp ph1):f1\n (3mp ph2):f1\n\n 4u BLKGRAD\n\n ; relaxation period, with off-res presat\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n d1 cw:f1 ph29\n d13 do:f1\n d12 pl1:f1 pl2:f2\n 30u fq=0:f1\n 50u UNBLKGRAD\n\n (p3 ph1):f2 ; crush eq'm 13C magnetisation\n d13\n p16:gp1\n d16\n\n ; start main sequence\n (p1 ph1):f1 ; INEPT\n \"DELTA1 = d2 - p1*0.6366\"\n DELTA1\n\n if \"l1 % 4 == 0\"\n {\n (p3 ph11):f2\n \"DELTA = d3 - p3\"\n DELTA\n (p3*2 ph1):f2\n \"DELTA = vd*0.5 + d0*0.5 - p3 - p1*2 - p19 - d16\"\n DELTA\n p19:gp2\n d16\n (p1 ph2):f1\n (p2 ph1):f1\n (p1 ph2):f1\n \"DELTA = d3 + d0*0.5 - p3 - p1*2\"\n DELTA\n (p3*2 ph1):f2\n p19:gp2\n d16\n \"DELTA = vd*0.5 - p3 - p19 - d16\"\n DELTA\n (p3 ph1):f2\n }\n\n if \"l1 % 4 == 1\"\n {\n (p3 ph11):f2\n (p3*2 ph1):f2\n \"DELTA = d3 - p3 + vd*0.5 + d0*0.5 - p3 - p1*2 - p19 - d16\"\n DELTA\n p19:gp2\n d16\n (p1 ph2):f1\n (p2 ph1):f1\n (p1 ph2):f1\n \"DELTA = d0*0.5 - p1*2\"\n DELTA\n (p3*2 ph1):f2\n p19:gp2\n d16\n \"DELTA = d3 - p3 + vd*0.5 - p3 - p19 - d16\"\n DELTA\n (p3 ph1):f2\n }\n\n if \"l1 % 4 == 2\"\n {\n (p3 ph11):f2\n \"DELTA = vd*0.5 - p3 - p19 - d16\"\n DELTA\n p19:gp2\n d16\n (p3*2 ph1):f2\n \"DELTA = d3 + d0*0.5 - p3 - p1*2\"\n DELTA\n (p1 ph2):f1\n (p2 ph1):f1\n (p1 ph2):f1\n p19:gp2\n d16\n \"DELTA = vd*0.5 + d0*0.5 - p3 - p1*2 - p19 - d16\"\n DELTA\n (p3*2 ph1):f2\n \"DELTA = d3 - p3\"\n DELTA\n (p3 ph1):f2\n }\n\n if \"l1 % 4 == 3\"\n {\n (p3 ph11):f2\n \"DELTA = vd*0.5 - p3 - p19 - d16 + d3 - p3\"\n DELTA\n p19:gp2\n d16\n (p3*2 ph1):f2\n \"DELTA = d0*0.5 - p1*2\"\n DELTA\n (p1 ph2):f1\n (p2 ph1):f1\n (p1 ph2):f1\n p19:gp2\n d16\n \"DELTA = vd*0.5 + d0*0.5 - p3 - p1*2 - p19 - d16 + d3 - p3\"\n DELTA\n (p3*2 ph1):f2\n (p3 ph1):f2\n }\n\n ; back-transfer\n \"DELTA2 = d2 - d12 - 4u\"\n DELTA2\n d12 pl12:f2\n 4u BLKGRAD\n\n ; acquisition\n go=2 ph31 cpd2:f2 \n\n d11 do:f2 mc #0 to 2\n F2I(ip11, 3, iu1, 2)\n F2EA(iu1, id0)\n F1QF(ivd)\n\n 4u BLKGRAD\nexit \n \n\nph1= 0 \nph2= 1 \nph11= (3) 0\nph29=0\nph31=0\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p19: gradient pulse [300 usec]\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d3 : 1\/(8J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;l0: number of repeats for entire experiment\n;NS: 1 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 7%\n;gpz3: -40%\n;gpz4: 29%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.32\n;gpnam4: SMSQ10.32\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"feae388b30f7f4a1fbf448f065001fbf1dadc2fb","subject":"stebpgp1s19.kinetic.cw tested","message":"stebpgp1s19.kinetic.cw tested\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"stebpgp1s19.kinetic.cw","new_file":"stebpgp1s19.kinetic.cw","new_contents":";pseudo-3D for kinetic measurements\n; Delays in final spin-echo adjusted to give zero first-order phase corr.\n; Use for flat baselines (with baseopt, Chris Waudby October 2016)\n;\n;stebpgp1s19\n;avance-version (07\/05\/08)\n;2D sequence for diffusion measurement using stimulated echo\n;using bipolar gradient pulses for diffusion\n;using 1 spoil gradient\n;water suppression using 3-9-19 pulse sequence with gradients\n;with added presat water suppression\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\nprosol relations=\n\n#include \n#include \n#include \n\n\n;define list diff=\n;define list diff={0.05 0.179 0.307 0.436 0.564 0.693 0.821 0.95}\ndefine list diff={0.15 0.95}\n\n\"p2=p1*2\"\n\"d11=30m\"\n\n\"DELTA1=d20-p1*2-p2-p30*2-d16*3-p19\"\n\n\"TAU=0.6366*p1+8u\"\n\n\"acqt0=0\"\naqseq 321\n\n1 ze\n2 d11\n 4u pl9:f1\n d1 cw:f1 ph1\n 4u do:f1\n\n 50u pl1:f1 UNBLKGRAD\n p1 ph1\n p30:gp6*diff\n d16\n p2 ph2\n p30:gp6*-1*diff\n d16\n p1 ph3\n p19:gp7\n\n d16 pl9:f1\n DELTA1 cw:f1 ph1\n 1u do:f1\n 4u pl1:f1\n; d16 \n; DELTA1\n p1 ph4\n p30:gp6*diff\n d16\n p2 ph2\n p30:gp6*-1*diff\n d16\n p16:gp1\n d16 pl18:f1\n TAU\n p27*0.231 ph5\n d19*2\n p27*0.692 ph5\n d19*2\n p27*1.462 ph5\n d19*2\n p27*1.462 ph6\n d19*2\n p27*0.692 ph6\n d19*2\n p0*0.231 ph6\n 4u\n p16:gp1\n d16\n 4u BLKGRAD\n go=2 ph31 \n d11 mc #0 to 2\n F2QF(igrad diff)\n F1QF(rgrad diff)\nexit\n\n\nph1= 0\nph2= 0 0 0 0 2 2 2 2\nph3= 0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph4= 0 1 2 3\nph5= 0\nph6= 2\nph31=0 1 2 3 0 1 2 3 2 3 0 1 2 3 0 1\n\n\n;pl1: f1 channel - power level for pulse (default)\n;pl9: f1 channel - power level for presaturation\n;pl18: f1 channel - power level for 3-9-19-pulse (watergate)\n;p0 : f1 channel - 90 degree pulse at pl18\n; use for fine adjustment\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p16: gradient pulse (WATERGATE)\n;p19: gradient pulse 2 (spoil gradient)\n;p27: f1 channel - 90 degree pulse at pl18\n;p30: gradient pulse (little DELTA * 0.5)\n;d1 : relaxation delay; 1-5 * T1\n;d16: delay for gradient recovery\n;d19: delay for binomial water suppression\n; d19 = (1\/(2*d)), d = distance of next null (in Hz) [106 us at 600 MHz]\n;d20: diffusion time (big DELTA)\n;NS : 8 * n\n;DS : 4 * m\n;td1: number of experiments\n;FnMODE: QF\n; use xf2 and DOSY processing\n\n\n;use gradient ratio: gp 1 : gp 6 : gp7\n; -20 : 100 : -17.13\n\n;for z-only gradients:\n;gpz1: -20%\n;gpz6: 100%\n;gpz7: -17.13% (spoil)\n\n;use gradient files: \n;gpnam1: SINE.100\n;gpnam6: SINE.100\n;gpnam7: SINE.100\n\n;use AU-program dosy to calculate gradient-file Difframp\n\n\n\n;$Id: stebpgp1s19,v 1.4.6.1 2007\/05\/09 09:36:59 ber Exp $\n","old_contents":";pseudo-3D for kinetic measurements\n; Delays in final spin-echo adjusted to give zero first-order phase corr.\n; Use for flat baselines (with baseopt, Chris Waudby October 2016)\n;\n;stebpgp1s19\n;avance-version (07\/05\/08)\n;2D sequence for diffusion measurement using stimulated echo\n;using bipolar gradient pulses for diffusion\n;using 1 spoil gradient\n;water suppression using 3-9-19 pulse sequence with gradients\n;with added presat water suppression\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\nprosol relations=\n\n#include \n#include \n#include \n\n\ndefine list diff=\n\n\n\"p2=p1*2\"\n\n\n\"DELTA1=d20-p1*2-p2-p30*2-d16*3-p19\"\n\n\"TAU=0.6366*p1+8u\"\n\n\"acqt0=0\"\naqseq 321\n\n1 ze\n2 d11\n 4u pl9:f1\n d1 cw:f1 ph1\n 4u do:f1\n\n 50u pl1:f1 UNBLKGRAD\n p1 ph1\n p30:gp6*diff\n d16\n p2 ph2\n p30:gp6*-1*diff\n d16\n p1 ph3\n p19:gp7\n d16\n DELTA1\n p1 ph4\n p30:gp6*diff\n d16\n p2 ph2\n p30:gp6*-1*diff\n d16\n p16:gp1\n d16 pl18:f1\n TAU\n p27*0.231 ph5\n d19*2\n p27*0.692 ph5\n d19*2\n p27*1.462 ph5\n d19*2\n p27*1.462 ph6\n d19*2\n p27*0.692 ph6\n d19*2\n p0*0.231 ph6\n 4u\n p16:gp1\n d16\n 4u BLKGRAD\n go=2 ph31 \n d1 mc #0 to 2\n F2QF(igrad diff)\n F1QF()\nexit\n\n\nph1= 0\nph2= 0 0 0 0 2 2 2 2\nph3= 0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph4= 0 1 2 3\nph5= 0\nph6= 2\nph31=0 1 2 3 0 1 2 3 2 3 0 1 2 3 0 1\n\n\n;pl1: f1 channel - power level for pulse (default)\n;pl9: f1 channel - power level for presaturation\n;pl18: f1 channel - power level for 3-9-19-pulse (watergate)\n;p0 : f1 channel - 90 degree pulse at pl18\n; use for fine adjustment\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p16: gradient pulse (WATERGATE)\n;p19: gradient pulse 2 (spoil gradient)\n;p27: f1 channel - 90 degree pulse at pl18\n;p30: gradient pulse (little DELTA * 0.5)\n;d1 : relaxation delay; 1-5 * T1\n;d16: delay for gradient recovery\n;d19: delay for binomial water suppression\n; d19 = (1\/(2*d)), d = distance of next null (in Hz)\n;d20: diffusion time (big DELTA)\n;NS : 8 * n\n;DS : 4 * m\n;td1: number of experiments\n;FnMODE: QF\n; use xf2 and DOSY processing\n\n\n;use gradient ratio: gp 1 : gp 6 : gp7\n; -20 : 100 : -17.13\n\n;for z-only gradients:\n;gpz1: -20%\n;gpz6: 100%\n;gpz7: -17.13% (spoil)\n\n;use gradient files: \n;gpnam1: SINE.100\n;gpnam6: SINE.100\n;gpnam7: SINE.100\n\n;use AU-program dosy to calculate gradient-file Difframp\n\n\n\n;$Id: stebpgp1s19,v 1.4.6.1 2007\/05\/09 09:36:59 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"d7f6adee0498a5811aff5cbc4abc8a2f2200b2f7","subject":"trying to adapt hsqcrexetf3gpsi3d.ts3.cw for topspin 3.5pl7 - needs testing","message":"trying to adapt hsqcrexetf3gpsi3d.ts3.cw for topspin 3.5pl7 - needs testing\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hsqcrexetf3gpsi3d.ts3.cw","new_file":"hsqcrexetf3gpsi3d.ts3.cw","new_contents":";hsqcrexetf3gpsi3d.cw\n;modifications for topspin 3.5pl7 (hopefully!)\n;15N CW-CPMG HSQC\n;avance-version (10\/01\/20)\n;3D H-1\/X correlation via double inept transfer\n; using sensitivity improvement\n;for measuring N-15 R(exchange) using a CPMG train\n;phase sensitive using Echo\/Antiecho-TPPI gradient selection\n;with decoupling during acquisition\n;using f3 - channel\n;using flip-back pulse\n;as pseudo3D\n;\n;D. Flemming Hansen, Pramodh Vallurupalli, and Lewis E. Kay\n;J. Phys. Chem. B, 2008, 112 (19), 5898-5904 \n;\n;\n;Chris Waudby, Feb 2014\n; updated to work in topspin 3\n;\n;Chris Waudby, Sep 2012\n; 13C decoupling\n; 1H CW temperature compensation for 2*d21\n; off-resonance 15N temperature compensation\n; corrected chi\/zeta\/equilibration delays, gradient strengths\n; reduced 15N power\n; power checks\n;\n;Wolfgang Bermel, Sep 2010\n;\n;$CLASS=HighRes\n;$DIM=3D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n;----------------------------------------------------------\n;d21 = T_relax \/ 2\n;vd list, vCPMG field strength in Hz\n;va list, CW decoupling power for vCW = 2 * k * vCPMG \n;\n;T_relax <= 40 ms\n;vCPMG <= 1000 Hz (2kHz 15N pulsing)\n;\n;----------------------------------------------------------\n\n;prosol relations=\n\n\n#include \n#include \n#include \n\n\ndefine list rflist=<$VALIST>\ndefine list vd_list=<$VDLIST> ; Feb 2014\n\ndefine loopcounter COUNTER2\n;define delay DELTA9\n\n\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\"p24=p25*0.5\"\n\"d11=30m\"\n\"d12=20u\"\n\"d25=2.68m\"\n\"d26=2.25m\" \n\"d28=5.0m\" ; tau_eq\n\"d17=p16\"\n\n\"d10=6u\"\n\n\"in10=inf2\/2\"\n\n\n\"d31=0\" ; Feb 2014\n\"l11=0\" ; Feb 2014, loopcounter for cpmg\n\n\n# ifdef LABEL_CN\n\"DELTA1=d25-p16-d16+larger(p2,p8)+d10*2+10u\"\n# else\n\"DELTA1=d25-p16-d16+p2+d10*2+10u\"\n# endif \/*LABEL_CN*\/\n\n\"DELTA2=p16+d16+8u\"\n\"DELTA4=p25*0.5-(p1*2\/3.1416)\" ;zeta\n\"DELTA5=(p45-4*p1)\/3.1416\" ;chi\n\"DELTA6=d26-p16-d16\"\n\"DELTA7=d25-p16-d16\"\n\"DELTA8=d28-p16-d16\"\n\"DELTA9=(1 \/ (1000*4) ) - p25\/2000000\" ;shortest CPMG delay, for temperature comp.\n\n\"spoff1=0\" ; H2O flip-down on-resonance\n\"spoff13=bf2*((cnst21+cnst22)\/2000000)-o2\" ; average of Ca\/CO\n\n\n\"acqt0=0\" ; Feb 2014\nbaseopt_echo ; Feb 2014\n\naqseq 312\n\n\n1 ze\n 10m st0 ; interleaving\n d11\n\n; if \"d1 < 1.5s\"\n; {\n; d11\n; print \"error: recycle delay too short, d1 must be >= 1.5 s, aborting...\"\n; goto stop\n; }\n; \n; if \"d21 > 20m\"\n; {\n; d11\n; print \"error: CPMG train too long, d21 must be <= 20 ms, aborting...\"\n; goto stop\n; }\n; \n; if \"p25 < 90u\"\n; {\n; d11\n; print \"error: CPMG 180deg pulse too short, p25 must be >= 90 us, aborting...\"\n; goto stop\n; }\n\n ;if \"DELTA9 < 2*p25\"\n ; {\n ; d11\n ; print \"error: CPMG duty cycle too high, aborting...\"\n ; goto stop\n ; }\n\n d11 pl16:f3\n d11 fq=cnst18(bf ppm):f1 ; 1H on H2O\n2 d11 do:f3\n3 d12\n4 d12\n5 d12 pl33:f1\n\n 20u ; Feb 2014\n \"d31=vd_list[l11]\" ; Feb 2014\n 10u\n \"rflist.idx = l11\"\n ; d31 replaces vd\n 10u ; Feb 2014\n\n; if \"d31 > 1000\"\n; {\n; d11\n; print \"error: CPMG frequency too high, vd must be <= 1000 Hz, aborting...\"\n; goto stop\n; }\n\nif \"l11==0\" goto 71\n; this branch - l11 > 0 - not reference plane\n 20u\n \"DELTA3=(1 \/ (d31*4) ) - p25\/2000000\"\n 20u\n \"COUNTER=d21*d31*2 + 0.5\"\n 20u\n goto 72\n; this branch - l11 = 0 - reference plane\n 20u\n \"DELTA3=(1 \/ (1000*4) ) - p25\/2000000\"\t;1000 = max. B1-field as defined in VDLIST\n 20u\n \"COUNTER=d21*1000*2 + 0.5\"\n 20u\n72 10u\n\n; if \"DELTA3 < 2*p25\/1000000\"\n; {\n; d11\n; print \"error: CPMG duty cycle too high, aborting...\"\n; goto stop\n; }\n\n\n if \"l11 > 0\" goto 73\n ; reference plane - temperature compensation\n (p11:sp1 ph2:r):f1 ; H2O flip-down\n 2u fq=cnst19(bf ppm):f1 ; 1H on amides\n 2u pl33:f1 pl23:f3\n d21*2 cpd1:f1 ph1 ; 1H decoupling at pl33\n 2u do:f1\n 2u fq=cnst18(bf ppm):f1 ; 1H on H2O\n (p11:sp1 ph4:r):f1 ; H2O flip-up\n73 8u\n\n\n ; recycle delay\n d1 fq=cnst16(bf ppm):f3 ; 15N on-resonance\n\n\n ; 15N compensation\n ; initial delay to keep d1 constant:\n if \"l11==0\" goto 74\n9 1000u ; 2*(DELTA3+p25+DELTA3)\n lo to 9 times COUNTER\n74 4u\n ; now the 15N compensation pulses (unless d31 is at max 1000 Hz frequency)\n if \"d31 == 1000\" goto 75\n ; keep total number of pulses constant throughout experiment\n ; (pulses applied at maximum frequency)\n 20u\n \"COUNTER2=d21*(1000-d31)*4 + 0.5\"\n\n 4u pl23:f3\n 4u fq=cnst17(bf ppm):f3 ; 15N off-resonance\n\n8 DELTA9\n (p25 ph2):f3\n DELTA9 ;ipp20\n lo to 8 times COUNTER2\n\n 4u fq=cnst16(bf ppm):f3 ; 15N on-resonance\n 4u ;rpp20\n75 10u\n\n ; crush Boltzmann Nz\n 50u UNBLKGRAD\n 2u pl1:f1 pl3:f3\n (p21 ph1):f3\n p16:gp0\n d16\n\n ; main sequence starts\n (p11:sp1 ph4:r):f1\n 2u pl1:f1\n\n (p1 ph1)\n p16:gp1\n d16\n DELTA6\n (center (p2 ph1) (p22 ph1):f3 )\n DELTA6\n p16:gp1\n d16\n (p1 ph2)\n\n p16:gp2\n d16 pl1:f1\n\n (p21 ph1):f3\n p16:gp3\n d16\n DELTA7\n (center (p2 ph1) (p22 ph1):f3 )\n DELTA7\n p16:gp3\n d16\n (p2 ph1) (p21 ph2):f3\n\n p16:gp4\n d16 fq=cnst19(bf ppm):f1 ; 1H on amides\n DELTA8 pl23:f3 ; tau_eq (low power for 15N CPMG)\n\n (p1 ph5)\n DELTA5 ; chi\n (p1 ph1)\n DELTA4 ; zeta\n (p2 ph5)\n (p24 ph6):f3\n\n 2u rflist:f1 ; Feb 2014\n\n if \"l11 == 0\" goto 76\n 2u cpd1:f1 ph1\n6 DELTA3\n (p25 ph2):f3\n DELTA3 ;ipp20\n lo to 6 times COUNTER\n 2u do:f1\n76 4u\n\n 2u pl33:f1 \n (center (p45 ph1) (p25 ph7):f3 )\n 2u rflist:f1 ; Feb 2014\n \n if \"l11 == 0\" goto 77\n 2u cpd1:f1 ph1\n7 DELTA3\n (p25 ph2):f3\n DELTA3 ;ipp21\n lo to 7 times COUNTER\n 2u do:f1\n77 4u\n \n 2u pl1:f1 \n (p24 ph1):f3\n (p2 ph8)\n DELTA4 pl3:f3 ;rpp20 ; zeta (back to high power on 15N)\n (p1 ph1)\n DELTA5 ;rpp21 ; chi\n (p1 ph8)\n 4u fq=cnst18(bf ppm):f1 ; 1H on H2O\n\n p16:gp5\n d16\n DELTA8 ; tau_eq\n\n (p21 ph9):f3\n d10 gron6\n 5u groff\n p16:gp7*EA\n d16\n DELTA7\n# ifdef LABEL_CN\n (center (p2 ph1) (p8:sp13 ph1):f2 )\n# else\n (p2 ph1)\n# endif \/*LABEL_CN*\/\n d10 gron6*-1\n 5u groff\n (p22 ph1):f3\n p16:gp7*-1*EA\n d16\n DELTA1 \n\n (center (p1 ph3) (p21 ph10):f3 )\n p16:gp8\n d16\n DELTA7\n (center (p2 ph1) (p22 ph1):f3 )\n DELTA7\n p16:gp8\n d16\n (center (p1 ph2) (p21 ph11):f3 )\n p16:gp9\n d16\n DELTA7\n (center (p2 ph1) (p22 ph1):f3 )\n DELTA7\n p16:gp9\n d16\n (p1 ph1)\n DELTA2\n (p2 ph1)\n 4u\n p16:gp10\n d16 pl16:f3\n 4u BLKGRAD\n go=2 ph31 cpd3:f3\n d11 do:f3 mc #0 to 2\n F1QF(calclc(l11, 1))\n F2EA(calgrad(EA) & calph(ph11, +180), caldel(d10, in10) & calph(ph9, +180) & calph(ph31, +180))\n\nstop, exit\n\n; F1QF(ivd & rflist.inc)\n; F2EA(igrad EA & ip11*2, id10 & ip9*2 & ip31*2)\n\n; F1QF(calclist(vd) & calclist(rflist))\n; F2EA(calgrad(EA) & calph(ph11, +180), caldel(d10, in10) & calph(ph9, +180) & calph(ph31, +180))\n\n\nph1=0 \nph2=1\nph3=2\nph4=3\nph5=1 1 3 3 \nph6=0 2 \nph7=0 0 2 2 \nph8=3 3 1 1\nph9=1 1 1 1 3 3 3 3 \nph10=0\nph11=1\nph31=0 2 0 2 2 0 2 0\n \n\n;pl0 : 120dB\n\n\n;1H pulses\n\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;pl1 : f1 channel - power level for pulse (default)\n\n;p11: f1 channel - 90 degree shaped pulse (7ms EBURP1)\n;sp1 : f1 channel - shaped pulse 90 degree\n\n;p45 : f1 channel - CW 180 degree pulse at pl33\n;;;rflist : f1 channel - CW decoupling power\n;pl33 : f1 channel - CW decoupling power\n\n\n;15N pulses\n\n;p21: f3 channel - 90 degree high power pulse\n;p22: f3 channel - 180 degree high power pulse\n;pl3 : f3 channel - power level for pulse (default)\n\n;p24: f3 channel - 90 degree pulse at pl23\n;p25: f3 channel - 180 degree pulse at pl23\n;pl23: f3 channel - power level for spinlock\n\n;pl16: f3 channel - power level for CPD\/BB decoupling\n\n;vd : variable field strength, taken from vd-list\n\n\n;13C pulses\n\n;p8 : f2 channel - 180 degree shaped pulse\n;sp13: f2 channel - shaped pulse 180 degree (Ca and C=O, adiabatic)\n\n\n;gradients\n\n;p16: homospoil\/gradient pulse\n\n\n\n\n;d1 : relaxation delay; 1-5 * T1\n;d10 : incremented delay [6 usec]\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d17: gradient pulse length\n;d21: length of CPMG mixing time (T_relax \/ 2)\n;d24: 1\/(4J)YH for YH\n; 1\/(8J)YH for all multiplicities\n;d25: 1\/(4J)YH for YH\n; 1\/(8J)YH for all multiplicities\n;d26: 1\/(4J(YH))\n;d28: equilibration delay [5 ms]\n;cnst4: = J(YH)\n;cnst16: o3p\n;cnst17: o3p off-res. for compensation spinlock\n;cnst18: water chemical shift (offset, in ppm), e.g. 4.7\n;cnst19: centre of HN protons (offset, in ppm), e.g. 8.75 \n;cnst11: for multiplicity selection = 4 for NH, 8 for all multiplicities\n;cnst12: for multiplicity selection = 4 for NH, 8 for all multiplicities\n;cnst21: CO chemical shift (offset, in ppm)\n;cnst22: Calpha chemical shift (offset, in ppm)\n;inf2: 1\/SW(X) = 2 * DW(X)\n;in10: 1\/(2 * SW(X)) = DW(X)\n;nd10: 2\n;NS: 8 * n\n;DS: >= 16\n;td1: number of delays in vd-list\n;td2: number of experiments in F2\n;NBL: = td1\n;FnMODE: QF in F1\n;FnMODE: echo-antiecho in F2\n;cpd3: decoupling according to sequence defined by cpdprg3\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n\n\n;for z-only gradients:\n;gpz0: 10%\n;gpz1: 4%\n;gpz2: -40%\n;gpz3: -77.7%\n;gpz4: 37.5%\n;gpz5: -4.5%\n;gpz6: 0.1%\n;gpz7: 80%\n;gpz8: 11.0%\n;gpz9: 20.5%\n;gpz10: 16.2%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n;gpnam6: SMSQ10.100\n;gpnam7: SMSQ10.100\n;gpnam8: SMSQ10.100\n;gpnam9: SMSQ10.100\n;gpnam10: SMSQ10.100\n\n;note: the values in the vd-list are interpreted as field-strength in Hz\n\n\n\n;$Id: hsqcrexetf3gpsi3d,v 1.9 2009\/07\/17 16:37:47 ber Exp $\n","old_contents":";hsqcrexetf3gpsi3d.cw\n;15N CW-CPMG HSQC\n;avance-version (10\/01\/20)\n;3D H-1\/X correlation via double inept transfer\n; using sensitivity improvement\n;for measuring N-15 R(exchange) using a CPMG train\n;phase sensitive using Echo\/Antiecho-TPPI gradient selection\n;with decoupling during acquisition\n;using f3 - channel\n;using flip-back pulse\n;as pseudo3D\n;\n;D. Flemming Hansen, Pramodh Vallurupalli, and Lewis E. Kay\n;J. Phys. Chem. B, 2008, 112 (19), 5898-5904 \n;\n;\n;Chris Waudby, Feb 2014\n; updated to work in topspin 3\n;\n;Chris Waudby, Sep 2012\n; 13C decoupling\n; 1H CW temperature compensation for 2*d21\n; off-resonance 15N temperature compensation\n; corrected chi\/zeta\/equilibration delays, gradient strengths\n; reduced 15N power\n; power checks\n;\n;Wolfgang Bermel, Sep 2010\n;\n;$CLASS=HighRes\n;$DIM=3D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n;----------------------------------------------------------\n;d21 = T_relax \/ 2\n;vd list, vCPMG field strength in Hz\n;va list, CW decoupling power for vCW = 2 * k * vCPMG \n;\n;T_relax <= 40 ms\n;vCPMG <= 1000 Hz (2kHz 15N pulsing)\n;\n;----------------------------------------------------------\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\ndefine list rflist=<$VALIST>\ndefine list vd_list=<$VDLIST> ; Feb 2014\n\ndefine loopcounter COUNTER2\n;define delay DELTA9\n\n\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\"p24=p25*0.5\"\n\"d11=30m\"\n\"d12=20u\"\n\"d25=2.68m\"\n\"d26=2.25m\" \n\"d28=5.0m\" ; tau_eq\n\"d17=p16\"\n\n\"d10=6u\"\n\n\"in10=inf2\/2\"\n\n\n\"d31=0\" ; Feb 2014\n\"l11=0\" ; Feb 2014\n\n\n# ifdef LABEL_CN\n\"DELTA1=d25-p16-d16+larger(p2,p8)+d10*2+10u\"\n# else\n\"DELTA1=d25-p16-d16+p2+d10*2+10u\"\n# endif \/*LABEL_CN*\/\n\n\"DELTA2=p16+d16+8u\"\n\"DELTA4=p25*0.5-(p1*2\/3.1416)\" ;zeta\n\"DELTA5=(p45-4*p1)\/3.1416\" ;chi\n\"DELTA6=d26-p16-d16\"\n\"DELTA7=d25-p16-d16\"\n\"DELTA8=d28-p16-d16\"\n\"DELTA9=(1 \/ (1000*4) ) - p25\/2000000\" ;shortest CPMG delay, for temperature comp.\n\n\"spoff1=0\" ; H2O flip-down on-resonance\n\"spoff13=bf2*((cnst21+cnst22)\/2000000)-o2\" ; average of Ca\/CO\n\n\n\"acqt0=0\" ; Feb 2014\nbaseopt_echo ; Feb 2014\n\naqseq 312\n\n\n1 ze\n d11\n\n if \"d1 < 1.5s\"\n {\n d11\n print \"error: recycle delay too short, d1 must be >= 2.5 s, aborting...\"\n goto stop\n }\n \n if \"d21 > 20m\"\n {\n d11\n print \"error: CPMG train too long, d21 must be <= 20 ms, aborting...\"\n goto stop\n }\n \n if \"p25 < 90u\"\n {\n d11\n print \"error: CPMG 180deg pulse too short, p25 must be >= 90 us, aborting...\"\n goto stop\n }\n\n ;if \"DELTA9 < 2*p25\"\n ; {\n ; d11\n ; print \"error: CPMG duty cycle too high, aborting...\"\n ; goto stop\n ; }\n\n d11 pl16:f3\n d11 fq=cnst18(bf ppm):f1 ; 1H on H2O\n2 d11 do:f3\n3 d12\n4 d12\n5 d12 pl33:f1\n\n 20u ; Feb 2014\n \"d31=vd_list[l11]\" ; Feb 2014\n \"rflist.idx = l11\"\n ; d31 replaces vd\n 20u ; Feb 2014\n\n if \"d31 > 1000\"\n {\n d11\n print \"error: CPMG frequency too high, vd must be <= 1000 Hz, aborting...\"\n goto stop\n }\n\n if \"d31 == 0\"\n {\n 20u\n \"DELTA3=(1 \/ (1000*4) ) - p25\/2000000\"\t;1000 = max. B1-field as defined in VDLIST\n 20u\n \"COUNTER=d21*1000*2 + 0.5\"\n }\n else\n {\n 20u\n \"DELTA3=(1 \/ (d31*4) ) - p25\/2000000\"\n 20u\n \"COUNTER=d21*d31*2 + 0.5\"\n }\n\n if \"DELTA3 < 2*p25\/1000000\"\n {\n d11\n print \"error: CPMG duty cycle too high, aborting...\"\n goto stop\n }\n\n\n if \"d31 == 0\"\n {\n (p11:sp1 ph2:r):f1 ; H2O flip-down\n 2u fq=cnst19(bf ppm):f1 ; 1H on amides\n 2u pl33:f1 pl23:f3\n d21*2 cpd1:f1 ph1 ; 1H decoupling at pl33\n 2u do:f1\n 2u fq=cnst18(bf ppm):f1 ; 1H on H2O\n (p11:sp1 ph4:r):f1 ; H2O flip-up\n }\n else\n {\n 8u\n }\n\n\n ; recycle delay\n d1 fq=cnst16(bf ppm):f3 ; 15N on-resonance\n\n\n ; 15N compensation\n ; initial delay to keep d1 constant:\n if \"d31 == 0\"\n {\n 4u\n }\n else\n {\n9 1000u ; 2*(DELTA3+p25+DELTA3)\n lo to 9 times COUNTER\n 4u\n }\n ; now the 15N compensation pulses\n if \"d31 == 1000\"\n {\n 36u\n }\n else\n {\n ; keep total number of pulses constant throughout experiment\n ; (pulses applied at maximum frequency)\n 20u\n \"COUNTER2=d21*(1000-d31)*4 + 0.5\"\n\n 4u pl23:f3\n 4u fq=cnst17(bf ppm):f3 ; 15N off-resonance\n\n8 DELTA9\n (p25 ph2):f3\n DELTA9 ;ipp20\n lo to 8 times COUNTER2\n\n 4u fq=cnst16(bf ppm):f3 ; 15N on-resonance\n 4u ;rpp20\n }\n\n\n ; crush Boltzmann Nz\n 50u UNBLKGRAD\n 2u pl1:f1 pl3:f3\n (p21 ph1):f3\n p16:gp0\n d16\n\n ; main sequence starts\n (p11:sp1 ph4:r):f1\n 2u pl1:f1\n\n (p1 ph1)\n p16:gp1\n d16\n DELTA6\n (center (p2 ph1) (p22 ph1):f3 )\n DELTA6\n p16:gp1\n d16\n (p1 ph2)\n\n p16:gp2\n d16 pl1:f1\n\n (p21 ph1):f3\n p16:gp3\n d16\n DELTA7\n (center (p2 ph1) (p22 ph1):f3 )\n DELTA7\n p16:gp3\n d16\n (p2 ph1) (p21 ph2):f3\n\n p16:gp4\n d16 fq=cnst19(bf ppm):f1 ; 1H on amides\n DELTA8 pl23:f3 ; tau_eq (low power for 15N CPMG)\n\n (p1 ph5)\n DELTA5 ; chi\n (p1 ph1)\n DELTA4 ; zeta\n (p2 ph5)\n (p24 ph6):f3\n\n 2u rflist:f1 ; Feb 2014\n\n if \"d31 == 0\"\n {\n 4u\n }\n else\n {\n 4u\n 2u cpd1:f1 ph1\n6 DELTA3\n (p25 ph2):f3\n DELTA3 ;ipp20\n lo to 6 times COUNTER\n 2u do:f1\n }\n\n 2u pl33:f1 \n (center (p45 ph1) (p25 ph7):f3 )\n 2u rflist:f1 ; Feb 2014\n \n if \"d31 == 0\"\n {\n 4u\n }\n else\n {\n 2u cpd1:f1 ph1\n7 DELTA3\n (p25 ph2):f3\n DELTA3 ;ipp21\n lo to 7 times COUNTER\n 4u\n 2u do:f1\n }\n \n 2u pl1:f1 \n (p24 ph1):f3\n (p2 ph8)\n DELTA4 pl3:f3 ;rpp20 ; zeta (back to high power on 15N)\n (p1 ph1)\n DELTA5 ;rpp21 ; chi\n (p1 ph8)\n 4u fq=cnst18(bf ppm):f1 ; 1H on H2O\n\n p16:gp5\n d16\n DELTA8 ; tau_eq\n\n (p21 ph9):f3\n d10 gron6\n 5u groff\n p16:gp7*EA\n d16\n DELTA7\n# ifdef LABEL_CN\n (center (p2 ph1) (p8:sp13 ph1):f2 )\n# else\n (p2 ph1)\n# endif \/*LABEL_CN*\/\n d10 gron6*-1\n 5u groff\n (p22 ph1):f3\n p16:gp7*-1*EA\n d16\n DELTA1 \n\n (center (p1 ph3) (p21 ph10):f3 )\n p16:gp8\n d16\n DELTA7\n (center (p2 ph1) (p22 ph1):f3 )\n DELTA7\n p16:gp8\n d16\n (center (p1 ph2) (p21 ph11):f3 )\n p16:gp9\n d16\n DELTA7\n (center (p2 ph1) (p22 ph1):f3 )\n DELTA7\n p16:gp9\n d16\n (p1 ph1)\n DELTA2\n (p2 ph1)\n 4u\n p16:gp10\n d16 pl16:f3\n 4u BLKGRAD\n go=2 ph31 cpd3:f3\n d11 do:f3 mc #0 to 2\n F1QF(calclc(l11, 1))\n F2EA(calgrad(EA) & calph(ph11, +180), caldel(d10, in10) & calph(ph9, +180) & calph(ph31, +180))\n\nstop, exit\n\n; F1QF(ivd & rflist.inc)\n; F2EA(igrad EA & ip11*2, id10 & ip9*2 & ip31*2)\n\n; F1QF(calclist(vd) & calclist(rflist))\n; F2EA(calgrad(EA) & calph(ph11, +180), caldel(d10, in10) & calph(ph9, +180) & calph(ph31, +180))\n\n\nph1=0 \nph2=1\nph3=2\nph4=3\nph5=1 1 3 3 \nph6=0 2 \nph7=0 0 2 2 \nph8=3 3 1 1\nph9=1 1 1 1 3 3 3 3 \nph10=0\nph11=1\nph31=0 2 0 2 2 0 2 0\n \n\n;pl0 : 120dB\n\n\n;1H pulses\n\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;pl1 : f1 channel - power level for pulse (default)\n\n;p11: f1 channel - 90 degree shaped pulse (7ms EBURP1)\n;sp1 : f1 channel - shaped pulse 90 degree\n\n;p45 : f1 channel - CW 180 degree pulse at pl33\n;;;rflist : f1 channel - CW decoupling power\n;pl33 : f1 channel - CW decoupling power\n\n\n;15N pulses\n\n;p21: f3 channel - 90 degree high power pulse\n;p22: f3 channel - 180 degree high power pulse\n;pl3 : f3 channel - power level for pulse (default)\n\n;p24: f3 channel - 90 degree pulse at pl23\n;p25: f3 channel - 180 degree pulse at pl23\n;pl23: f3 channel - power level for spinlock\n\n;pl16: f3 channel - power level for CPD\/BB decoupling\n\n;vd : variable field strength, taken from vd-list\n\n\n;13C pulses\n\n;p8 : f2 channel - 180 degree shaped pulse\n;sp13: f2 channel - shaped pulse 180 degree (Ca and C=O, adiabatic)\n\n\n;gradients\n\n;p16: homospoil\/gradient pulse\n\n\n\n\n;d1 : relaxation delay; 1-5 * T1\n;d10 : incremented delay [6 usec]\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d17: gradient pulse length\n;d21: length of CPMG mixing time (T_relax \/ 2)\n;d24: 1\/(4J)YH for YH\n; 1\/(8J)YH for all multiplicities\n;d25: 1\/(4J)YH for YH\n; 1\/(8J)YH for all multiplicities\n;d26: 1\/(4J(YH))\n;d28: equilibration delay [5 ms]\n;cnst4: = J(YH)\n;cnst16: o3p\n;cnst17: o3p off-res. for compensation spinlock\n;cnst18: water chemical shift (offset, in ppm), e.g. 4.7\n;cnst19: centre of HN protons (offset, in ppm), e.g. 8.75 \n;cnst11: for multiplicity selection = 4 for NH, 8 for all multiplicities\n;cnst12: for multiplicity selection = 4 for NH, 8 for all multiplicities\n;cnst21: CO chemical shift (offset, in ppm)\n;cnst22: Calpha chemical shift (offset, in ppm)\n;inf2: 1\/SW(X) = 2 * DW(X)\n;in10: 1\/(2 * SW(X)) = DW(X)\n;nd10: 2\n;NS: 8 * n\n;DS: >= 16\n;td1: number of delays in vd-list\n;td2: number of experiments in F2\n;NBL: = td1\n;FnMODE: QF in F1\n;FnMODE: echo-antiecho in F2\n;cpd3: decoupling according to sequence defined by cpdprg3\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n\n\n;for z-only gradients:\n;gpz0: 10%\n;gpz1: 4%\n;gpz2: -40%\n;gpz3: -77.7%\n;gpz4: 37.5%\n;gpz5: -4.5%\n;gpz6: 0.1%\n;gpz7: 80%\n;gpz8: 11.0%\n;gpz9: 20.5%\n;gpz10: 16.2%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n;gpnam6: SMSQ10.100\n;gpnam7: SMSQ10.100\n;gpnam8: SMSQ10.100\n;gpnam9: SMSQ10.100\n;gpnam10: SMSQ10.100\n\n;note: the values in the vd-list are interpreted as field-strength in Hz\n\n\n\n;$Id: hsqcrexetf3gpsi3d,v 1.9 2009\/07\/17 16:37:47 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"8715b656c4ecee950672b974526650f1acab1c10","subject":"testing sfnoesysfhmqcgpph_hch.3d.cw","message":"testing sfnoesysfhmqcgpph_hch.3d.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"sfnoesysfhmqcgpph_hch.3d.cw","new_file":"sfnoesysfhmqcgpph_hch.3d.cw","new_contents":";3D H[N\/M]CMHM SF-NOESY-SFHMQC\n;for amide\/methyl-methyl NOES\n; Rossi 2016 JBNMR\n\n;F1(H,t1) ---NOE--> F1(H) -> F2(C[mq],t2) -> F1(H,t3)\n;\n;Indirect evolution order is t2, t1 (13C, 1Hnoe)\n;Delays adjusted for zero first-order phase correction in acqusition dim\n\n\n;$CLASS=HighRes\n;$DIM=3D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=45m\"\n\"d12=20u\"\n\"d13=4u\"\n\n;------------options for first (in transfer pathway) 1H (F1)\n\"d0=3u\"\n\"in0=inf1\"\n\n;------------options for second (in transfer pathway) 13C (F2)\n\"in10=inf2\"\n\"d10=in10\/2-p3*4\/3.1415\"\n\n\n\"spoff13=bf1*(cnst19\/1000000)-o1\" ; H[N] fd (p29)\n\"spoff14=bf1*(cnst19\/1000000)-o1\" ; H[N] 180 (p30)\n\"spoff15=bf1*(cnst19\/1000000)-o1\" ; H[N] fb (p29)\n\"spoal13=1\"\n\"spoal14=0.5\"\n\"spoal15=0\"\n\n\"spoff23=bf1*(cnst20\/1000000)-o1\" ; H[M] fd (p39)\n\"spoff24=bf1*(cnst20\/1000000)-o1\" ; H[M] 180 (p40)\n\"spoal23=1\"\n\"spoal24=0.5\"\n\n\"TAU=d8-p16*2-d16*2-p3-14u\"\n\n\n\"DELTA1=d2-p16-d16\"\n\"DELTA2=p39*cnst39-4u-de\"\n\"acqt0=de\"\n\naqseq 321\t; for info only\n\n\n1 ze\n d11 pl12:f2 pl16:f3\n2 d11 do:f2 do:f3\n 4u BLKGRAD\n\n d1 \n 50u UNBLKGRAD\n p16:gp1\n d16\n\n;-------------------------start 1H evolution\n\n 20u pl16:f3\n 4u cpd3:f3 ; 15N cpd\n (p29:sp13 ph11):f1\n d0\n (p30:sp14 ph13):f1\n 3u\n (p29:sp15 ph14):f1\n 4u do:f3\n\n ; purge residual magnetisation\n p16:gp1\n d16 pl2:f2\n (p3 ph1):f2\n 10u\n p16:gp1*0.71\n d16\n\n\n TAU\n\n\n;------------------------start second 13C HMQC element\n (p39:sp23 ph1):f1\n p16:gp2\n d16\n (center (p40:sp24 ph2):f1 (DELTA1 p3 ph12 d10 p3 ph15 DELTA1):f2 )\n DELTA2\n p16:gp2\n d16 pl12:f2\n 4u BLKGRAD\n go=2 ph31 cpd2:f2\n\n d11 do:f2 mc #0 to 2\n\tF2PH(ip15, id10)\n\tF1PH(rp15 & rd10 & ip14, id0)\n\n 4u BLKGRAD\n\nexit\n\n\nph1= 0\nph2= 1\nph11=0 2\nph12=0 0 2 2\nph13=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph14=0\nph15=0\nph31=0 2 2 0 2 0 0 2\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;pl16: f3 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p29: f1 channel - 90 degree shaped pulse for excitation (amide)\n; Pc9_4_90.1000 (90o) (2657 us at 700 MHz)\n;p30: f1 channel - 180 degree shaped pulse for refocussing (amide)\n; Reburp.1000 (1943 us at 700 MHz)\n;p39: f1 channel - 120 degree shaped pulse for excitation (methyl)\n; Pc9_4_120.1000 (120o) (2314 us at 700 MHz)\n;p40: f1 channel - 180 degree shaped pulse for refocussing (methyl)\n; Reburp.1000 (1693 us at 700 MHz)\n;sp13: f1 channel - shaped pulse 90 degree (amide)\n; (Pc9_4_90.1000 )\n;sp14: f1 channel - shaped pulse 180 degree (Reburp.1000) (amide)\n;sp23: f1 channel - shaped pulse 120 degree (methyl)\n; (Pc9_4_120.1000 )\n;sp24: f1 channel - shaped pulse 180 degree (Reburp.1000) (methyl)\n;sp25: f1 channel - shaped pulse 120 degree (methyl)\n; (Pc9_4_120.1000 )\n;cnst19: H(N) chemical shift (offset, in ppm) [8.2 ppm]\n;cnst20: H(methyl) chemical shift (offset, in ppm) [0.7 ppm]\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n\n;p16: homospoil\/gradient pulse [1 msec]\n;p22: f3 channel - 180 degree high power pulse\n;p28: f1 channel - trim pulse [1 msec]\n;d0 : incremented delay (4D)\n;d10: incremented delay (4D)\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d8 : mixing time\n;d11: delay for disk I\/O [45 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;inf1: 1\/SW(H)\n;inf2: 1\/SW(C) = DW(C)\n;in0: 1\/(SW(H)) = DW(C)\n;in10: 1\/(2 * SW(C)) = 0.5 * DW(C)\n;NS: 8 * n\n;DS: 16\n;td1: number of experiments in F1\n;td2: number of experiments in F2\n;FnMODE: States-TPPI (or States) in F1\n;FnMODE: States-TPPI (or States) in F2\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n;cpd3: decoupling according to sequence defined by cpdprg2\n;pcpd3: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 29%\n;gpz3: 23%\n;gpz4: 13%\n;gpz5: 43%\n;gpz6: 19%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SINE.50\n;gpnam3: SINE.100\n;gpnam4: SINE.100\n;gpnam5: SINE.50\n;gpnam6: SINE.100\n\n ;preprocessor-flags-start\n;LABEL_CN: for 15N decoupling during indirect 13C evolution periods\n;OFFRES_PRESAT: for off-resonance presaturation, set cnst21=o1(water)\n;NOE_SAT: for water saturation during NOE mixing time\n;F2_plane: for zero 13C phase evolution in F3\n;F3_plane: for zero 13C phase evolution in F2\n;F2_SINGLEDWELL: for single-dwell first-point delay in F2\n;F3_SINGLEDWELL: for single-dwell first-point delay in F3\n;TRIMPULSE: to apply trim-pulses in second 13C HMQC element, set p28\n;NUS: for non-uniform sampling (Topspin 3)\n ;preprocessor-flags-end\n","old_contents":";3D H[N\/M]CMHM SF-NOESY-SFHMQC\n;for amide\/methyl-methyl NOES\n; Rossi 2016 JBNMR\n\n;F1(H) -> F2(C[mq],t1) ---NOE--> F1(H) -> F2(C[mq],t2) -> F1(H,t3)\n;\n;Indirect evolution order is t2, t1 (13Cdir, 13Cnoe)\n;Uses half-dwell first-point delay by default in all indirect dims\n;Option for off-res presat\n;Options for 2D planes in each 13C dim\n; (set both to get 1D or 2D HH plane with no 13C phase evolution)\n;Removal of 13C equilibrium magnetisation\n;Delays adjusted for zero first-order phase correction in acqusition dim\n\n\n;$CLASS=HighRes\n;$DIM=4D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=45m\"\n\"d12=20u\"\n\"d13=4u\"\n\n;------------options for first (in transfer pathway) 1H (F1)\n\"d0=3u\"\n\"in0=inf1\"\n\n;------------options for second (in transfer pathway) 13C (F2)\n\"d10=in10\/2-p3*4\/3.1415\"\n\"in10=inf2\"\n\n\n\"spoff13=bf1*(cnst19\/1000000)-o1\" ; H[N] fd (p29)\n\"spoff14=bf1*(cnst19\/1000000)-o1\" ; H[N] 180 (p30)\n\"spoff15=bf1*(cnst19\/1000000)-o1\" ; H[N] fb (p29)\n\"spoal13=1\"\n\"spoal14=0.5\"\n\"spoal15=0\"\n\n\"spoff23=bf1*(cnst20\/1000000)-o1\" ; H[M] fd (p39)\n\"spoff24=bf1*(cnst20\/1000000)-o1\" ; H[M] 180 (p40)\n\"spoal23=1\"\n\"spoal24=0.5\"\n\n\"TAU=d8-p16*2-d16*2-p3-14u\"\n\n\n\"DELTA1=d2-p16-d16\"\n\"DELTA2=p39*cnst23-4u-de\"\n\"acqt0=de\"\n\naqseq 321\t; for info only\n\n\n1 ze\n d11 pl12:f2 pl16:f3\n2 d11 do:f2 do:f3\n 4u BLKGRAD\n\n d1 \n 50u UNBLKGRAD\n p16:gp1\n d16\n\n;-------------------------start 1H evolution\n\n 20u pl16:f3\n 4u cpd3:f3 ; 15N cpd\n (p29:sp13 ph11):f1\n d0\n (p30:sp14 ph13):f1\n 3u\n (p29:sp15 ph14):f1\n 4u do:f3\n\n ; purge residual magnetisation\n p16:gp1\n d16 pl2:f2\n (p3 ph1):f2\n 10u\n p16:gp1*0.71\n d16\n\n\n TAU\n\n\n;------------------------start second 13C HMQC element\n (p39:sp23 ph1):f1\n p16:gp2\n d16\n (center (p40:sp24 ph2):f1 (DELTA1 p3 ph12 d10 p3 ph15 DELTA1):f2 )\n DELTA2\n p16:gp2\n d16 pl12:f2\n 4u BLKGRAD\n go=2 ph31 cpd2:f2\n\n d11 do:f2 mc #0 to 2\n\tF2PH(ip15, id10)\n\tF1PH(rp15 & rd10 & ip14, id0)\n\n 4u BLKGRAD\n\nexit\n\n\nph1= 0\nph2= 1\nph11=0 2\nph12=0 0 2 2\nph13=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph14=0\nph15=0\nph31=0 2 2 0 2 0 0 2\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;pl16: f3 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p29: f1 channel - 90 degree shaped pulse for excitation (amide)\n; Pc9_4_90.1000 (90o) (2657 us at 700 MHz)\n;p30: f1 channel - 180 degree shaped pulse for refocussing (amide)\n; Reburp.1000 (1943 us at 700 MHz)\n;p39: f1 channel - 120 degree shaped pulse for excitation (methyl)\n; Pc9_4_120.1000 (120o) (1598 us at 700 MHz)\n;p40: f1 channel - 180 degree shaped pulse for refocussing (methyl)\n; Reburp.1000 (1259 us at 700 MHz)\n;sp13: f1 channel - shaped pulse 90 degree (amide)\n; (Pc9_4_90.1000 )\n;sp14: f1 channel - shaped pulse 180 degree (Reburp.1000) (amide)\n;sp23: f1 channel - shaped pulse 120 degree (methyl)\n; (Pc9_4_120.1000 )\n;sp24: f1 channel - shaped pulse 180 degree (Reburp.1000) (methyl)\n;sp25: f1 channel - shaped pulse 120 degree (methyl)\n; (Pc9_4_120.1000 )\n;cnst19: H(N) chemical shift (offset, in ppm) [8.2 ppm]\n;cnst20: H(methyl) chemical shift (offset, in ppm) [0.7 ppm]\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n\n;p16: homospoil\/gradient pulse [1 msec]\n;p22: f3 channel - 180 degree high power pulse\n;p28: f1 channel - trim pulse [1 msec]\n;d0 : incremented delay (4D)\n;d10: incremented delay (4D)\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d8 : mixing time\n;d11: delay for disk I\/O [45 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;inf1: 1\/SW(H)\n;inf2: 1\/SW(C) = DW(C)\n;in0: 1\/(SW(H)) = DW(C)\n;in10: 1\/(2 * SW(C)) = 0.5 * DW(C)\n;NS: 8 * n\n;DS: 16\n;td1: number of experiments in F1\n;td2: number of experiments in F2\n;FnMODE: States-TPPI (or States) in F1\n;FnMODE: States-TPPI (or States) in F2\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n;cpd3: decoupling according to sequence defined by cpdprg2\n;pcpd3: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 29%\n;gpz3: 23%\n;gpz4: 13%\n;gpz5: 43%\n;gpz6: 19%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SINE.50\n;gpnam3: SINE.100\n;gpnam4: SINE.100\n;gpnam5: SINE.50\n;gpnam6: SINE.100\n\n ;preprocessor-flags-start\n;LABEL_CN: for 15N decoupling during indirect 13C evolution periods\n;OFFRES_PRESAT: for off-resonance presaturation, set cnst21=o1(water)\n;NOE_SAT: for water saturation during NOE mixing time\n;F2_plane: for zero 13C phase evolution in F3\n;F3_plane: for zero 13C phase evolution in F2\n;F2_SINGLEDWELL: for single-dwell first-point delay in F2\n;F3_SINGLEDWELL: for single-dwell first-point delay in F3\n;TRIMPULSE: to apply trim-pulses in second 13C HMQC element, set p28\n;NUS: for non-uniform sampling (Topspin 3)\n ;preprocessor-flags-end\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"e507779f7c24aa10419948c2658685e8e935a9a1","subject":"testing HCconh_tocsy.cw","message":"testing HCconh_tocsy.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"HCconh_tocsy.cw","new_file":"HCconh_tocsy.cw","new_contents":";4D HC(CC)CONH TOCSY\n; for sidechain assignment\n; adapted from IBS library, Chris Waudby Feb 2020\n; using wavemaker (wvm)\n;\n; 1H(ali) [t1] --> 13C(ali) [t2] --> 15N [t3] --> 1H [t4]\n;\n;BB_HCCONH_TOCSY\n;BB 06\/12\/2016\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\"d11=30m\"\n\"d12=20u\"\n\"p17=260u\"\n\"p19=600u\"\n\n\n\/*******************************************************************\/\n\/* calculation of TOCSY loop number *\/\n\/*******************************************************************\/\n; TOCSY mixing time = l1 x 2.9 ms (p9*115.112)\n\n\/*******************************************************************\/\n\/* calculation of shaped 1H pulse parameters *\/\n\/*******************************************************************\/\n\"p42=4.875\/(cnst2*bf1\/1000000)\" \/* REBURP pulse length *\/\n\"spw26=plw1*(pow((p1*1.97\/p42)\/0.0798,2))\" \/* REBURP power level *\/\n\"spoff26=bf1*(cnst1\/1000000)-o1\" \/* REBURP offset *\/\n;\"spoal26=0.5\"\n\n\"p43=4.6\/(cnst2*bf1\/1000000)\" \/* EBURP pulse length *\/\n\"spw28=plw1*(pow((p1*1.04\/p43)\/0.06103,2))\" \/* EBURP power level *\/\n\"spoff28=bf1*(cnst1\/1000000)-o1\" \/* EBURP offset *\/\n\"spw29=plw1*(pow((p1*1.04\/p43)\/0.06103,2))\" \/* EBURP_TR power level *\/\n\"spoff29=bf1*(cnst1\/1000000)-o1\" \/* EBURP_TR offset *\/\n\n\"p44 =p1*8.0\" \/* BIP pulse length *\/\n\"spoff30=0.0\" \/* BIP offset *\/\n\"spw30=plw1\" \/* BIP power level *\/\n\n\"p25=pcpd1\"\n\n\/*******************************************************************\/\n\/* calculation of shaped 13C pulse parameters *\/\n\/*******************************************************************\/\n\"cnst23 = (sfo2-bf2)*1000000\/bf2\" \/* Caliph frequency offset *\/\n\"cnst22 = cnst23-(39.0-54.0)\" \/* CA frequency offset *\/\n\"cnst21 = cnst23-(39.0-175.0)\" \/* CO frequency offset *\/\n\n\"p9=25u\"\n\"plw15=plw2*(pow((p3\/p9),2))\" \/* DIPSI-2 pulse power level *\/\n\n\/*******************************************************************\/\n\/* calculation of shaped 15N pulse parameters *\/\n\/*******************************************************************\/\n\"p50 =500u\" \/* BIP pulse length *\/\n\"p50 = p50 +cnst11 - cnst11\" ; TODO this looks odd!\n\"spoff50=0.0\" \/* BIP offset *\/\n\"spw50=plw3*(pow((p21*8\/p50),2))\" \/* BIP power level *\/\n\n\/*******************************************************************\/\n\/* DELAYS *\/\n\/*******************************************************************\/\n\"d3=1.1m\"\t\n\"d4=1.7m\"\t\t\t;tau a\n\"d21=13.4m\"\t\t\t;T N\n\"if (l0 == 1) { d22=3.6m; } else { d22=4.4m; }\" \/* CA-CO transfer delay 1\/4J *\/\n\"d24=4.4m\"\t\t\t;tau d\n\"d25=5.5m\"\t\t\t;tau f\n\"d26=2.7m\"\t\t\t;tau g\n\"d27=14m\"\t\t\t;tau e\n\"d0=3u\"\n\n\"DELTA1=d26-p17-d16-p43*0.5-p42*0.5\"\n\"DELTA2=d26-p16-d16-p42*0.5\"\n\"DELTA3=d27-d24+4u\"\n\"DELTA4=d4+p14+d0*2\"\n\"TAU=d3+p2+d0*2-4u\"\n\"DELTA5=p16+d16+8u\"\n\"DELTA6=d22-p20*0.5\"\n\"DELTA9=d22\"\n\"DELTA7=d21-d26-p16-d16-p14-p44+p21*4\/PI\"\n\"DELTA8=d26-p14\"\n\n\/*******************************************************************\/\n\/* time incremennts in 1H dimension *\/\n\/*******************************************************************\/\n\"d0=3u\"\n\"in0=inf1\/2\"\n\n\/*******************************************************************\/\n\/* time incremennts in 13C dimension *\/\n\/*******************************************************************\/\n\"d20=3u\"\n\"in20=inf2\/2\"\n\n\/*******************************************************************\/\n\/* time increments in 15N dimension *\/\n\/*******************************************************************\/\n\n\"d10=3u\"\n\"in10=inf3\/2\"\n\"d29=p43\" \n\"d30=d21+3u\"\n\n\"FACTOR2=d30*10000000*2\/td3\"\n\"in30=FACTOR2\/10000000\"\n\n\"if ( in30 > in10 ) { in29 = 0; } else { in29=in10-in30; }\"\n\"if ( in30 > in10 ) { in30 = in10; }\"\n\n\n\n\/*******************************************************************\/\n\/* Start of pulse sequence *\/\n\/*******************************************************************\/\n\n\"acqt0=0\"\nbaseopt_echo\n\n1 ze\n d11 pl16:f3\n2 d11 do:f3\n3 d11 fq=cnst23(bf ppm):f2\n d1\n 50u UNBLKGRAD\n d12 pl1:f1 pl2:f2 pl3:f3\n 50u fq=cnst23(bf ppm):f2 \/* 13C carrier at Caliph *\/\n\n\/*******************************************************************\/\n\/* 1H->13C transfer *\/\n\/*******************************************************************\/\n (p1 ph12):f1\n d0\n d4\n (p14:sp3 ph1):f2 \n d0\n (p2 ph1):f1\n DELTA4\n (p1 ph13):f1\n\n p16:gp6\n d16 \n\/*******************************************************************\/\n\/* 13C editing and back transfer *\/\n\/*******************************************************************\/\n (p13:sp2 ph14):f2\n d20\n (center (p14:sp5 ph1):f2 (p22 ph1):f3 )\n d3\n (p2 ph1):f1\n d20\n (p14:sp3 ph1):f2\n TAU\n (p14:sp5 ph1):f2\n 4u pl2:f2\n (p13:sp8 ph13):f2\n\n (p1 ph2):f1\n\n p16:gp6\n d16 \n\n 10u pl15:f2\n\n\/*******************************************************************\/\n\/* 13C TOCSY using DIPSI-2 *\/\n\/*******************************************************************\/\n\t\t\t\t\t\t;begin DIPSI2\n7 (p9*3.556 ph23):f2\n (p9*4.556 ph25):f2\n (p9*3.222 ph23):f2\n (p9*3.167 ph25):f2\n (p9*0.333 ph23):f2\n (p9*2.722 ph25):f2\n (p9*4.167 ph23):f2\n (p9*2.944 ph25):f2\n (p9*4.111 ph23):f2\n \n (p9*3.556 ph25):f2\n (p9*4.556 ph23):f2\n (p9*3.222 ph25):f2\n (p9*3.167 ph23):f2\n (p9*0.333 ph25):f2\n (p9*2.722 ph23):f2\n (p9*4.167 ph25):f2\n (p9*2.944 ph23):f2\n (p9*4.111 ph25):f2\n\n (p9*3.556 ph25):f2\n (p9*4.556 ph23):f2\n (p9*3.222 ph25):f2\n (p9*3.167 ph23):f2\n (p9*0.333 ph25):f2\n (p9*2.722 ph23):f2\n (p9*4.167 ph25):f2\n (p9*2.944 ph23):f2\n (p9*4.111 ph25):f2\n\n (p9*3.556 ph23):f2\n (p9*4.556 ph25):f2\n (p9*3.222 ph23):f2\n (p9*3.167 ph25):f2\n (p9*0.333 ph23):f2\n (p9*2.722 ph25):f2\n (p9*4.167 ph23):f2\n (p9*2.944 ph25):f2\n (p9*4.111 ph23):f2\n lo to 7 times l1\n\t\t\t\t\t\t;end DIPSI2\n d12 pl2:f2\n\n\/*******************************************************************\/\n\/* CA->CO transfer *\/\n\/*******************************************************************\/\n 50u fq=cnst22(bf ppm):f2 \/* 13C carrier at CA *\/\n 10u fq=cnst20(bf hz):f1 \/* 1H carrier on water *\/\n d12 pl19:f1\n p25 ph1 \n d12 cpds1:f1 ph2\n\nif \"l0 ==1\" \/* selective CA->CO transfer *\/\n{\n (p13:sp2 ph3):f2\n DELTA6\n (p20:sp10 ph1):f2\n DELTA6\n (p13:sp8 ph2):f2\n}\nelse \/* non-selective CA-CO transfer *\/\n{\n \n (p13:sp2 ph3):f2\n (p14:sp4 ph1):f2\n DELTA9\n (p14:sp3 ph1):f2\n (p14:sp4 ph1):f2\n DELTA9 \n (p13:sp8 ph2):f2\n}\n\n\/*******************************************************************\/\n\/* CO->N transfer *\/\n\/*******************************************************************\/\n \n p16:gp1\n d16 fq=cnst21(bf ppm):f2 \/* 13C carrier at CO *\/\n\n (p13:sp2 ph4):f2\n d24\n (p14:sp7 ph1):f2\n DELTA3\n (center (p14:sp3 ph1):f2 (p22 ph1):f3 )\n d27\n (p14:sp7 ph1):f2\n 4u\n (p13:sp8 ph1):f2\n\n 4u do:f1\n p25 ph20 \/* -x *\/\n 10u fq=0:f1 \/* 1H carrier back to default *\/\n\/*******************************************************************\/\n\/* N->CO transfer & semi-CT 15N editing *\/\n\/*******************************************************************\/\n (p21 ph11):f3\n (p50:sp50 ph1):f3\n d10\n (p14:sp7 ph1):f2 \/* CA 180deg *\/\n DELTA8 \/* 1\/4JNH-p14 *\/\n (p44:sp30 ph1)\n p16:gp2*EA\n d16\n DELTA7 \n (p14:sp3 ph1):f2 \/* CO 180deg *\/\n d29 \/* t2b *\/\n (p50:sp50 ph1):f3\n d30 pl3:f3 \/* t2a *\/\n\n\/*******************************************************************\/\n\/* SE H-N back transfer *\/\n\/*******************************************************************\/\n (p43:sp28 ph1) \/* EBURP *\/\n\n (p21 ph5):f3\n p16:gp5\n d16\n DELTA2\n \n (center (p42:sp26 ph1) (p51:sp51 ph1):f3 )\n DELTA2\n p16:gp5\n d16 pl3:f3\n (p21 ph6):f3\n (p43:sp29 ph2) \/* EBURP_REV *\/\n\/**************************************\/\n p17:gp6\n d16\n DELTA1 \n (center (p42:sp26 ph2) (p51:sp51 ph2):f3 )\n DELTA1\n p17:gp6\n d16\n (p43:sp28 ph1) \/* EBURP *\/\n\/**************************************\/\n DELTA5\n (p42:sp26 ph1) \/* REBURP *\/\n p16:gp3\n d16 pl16:f3\n 4u BLKGRAD\n go=2 ph31 cpd3:f3\n d11 do:f3 mc #0 to 2 \n F1PH(calph(ph12, +90), caldel(d0, +in0)) \n F2PH(calph(ph14, +90), caldel(d20, +in20)) \n F3EA(calgrad(EA) & calph(ph5, +180), caldel(d10, +in10) & caldel(d29, +in29) & caldel(d30, -in30) & calph(ph11, +180) & calph(ph31, +180))\n\n\nexit\n\n\nph1=0\nph2=1\nph3=0 \nph4=0 \nph5=0 0 0 0 2 2 2 2\nph6=3 3 3 3 1 1 1 1\nph7=3\nph8=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph9=2\nph10=0 0 0 0 2 2 2 2\nph11=0\nph12=0 2\nph13=1\nph14=0 0 2 2\nph20=2\nph23=0\nph25=2\nph31=0 2 2 0 2 0 0 2\n\n\n;pl0 : 120dB\n;pl1 : f1 channel - power level for pulse (deFLAult)\n;pl2 : f2 channel - power level for pulse (deFLAult)\n;pl3 : f3 channel - power level for pulse (deFLAult)\n;pl16: f3 channel - power level for CPD\/BB decoupling\n;pl19: f1 channel - power level for CPD\/BB decoupling\n\n; for time reversed pulse\n;p0 : f1 channel -120\/60 degree high power pulse \n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p13: f2 channel - 90 degree shaped pulse\n;p14: f2 channel - 180 degree shaped pulse\n;p15: f2 channel - 180 degree shaped pulse (more selective for C=O) [400u @ 600MHz]\n;p24: f2 channel - 180 degree shaped pulse (S\/T selective) [900u @ 600MHz]\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p22: f3 channel - 180 degree high power pulse\n;p26: f1 channel - 90 degree pulse at pl19\n;d0 : incremented delay (F1 in 3D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d3 : tau b : 1.1m-p14\n;d4 : 1\/(4J(CH)) - tau a [1.7 msec]\n;d10: incremented delay (F2 in 3D) = d21\/2-p14\/2\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21: T(N) [12.4 msec]\n;d23: tau c [3.6 msec]\n;d24: tau d [4.4 msec]\n;d25: tau f [5.5 msec]\n;d26: 1\/(4J(NH)) - tau g [2.3 msec]\n;d27: tau e [12.4 msec]\n;d29: incremented delay (F2 in 3D) = d21\/2-p14\/2-p26-d25-4u\n;d30: decremented delay (F2 in 3D) = d21\/2-p14\/2\n;cnst1: H(N) excitation frequency (in ppm)\n;cnst2: H(N) excitation band width (in ppm)\n;cnst9: Ser\/Thr CB chemical shift (offset, in ppm) [72 ppm]\n;cnst11: 15N decoupling bandwidth in detection [40 ppm]\n;cnst20: water frequency (Hz)\n;cnst21: CO chemical shift (offset, in ppm) [180]\n;cnst22: Calpha chemical shift (offset, in ppm) [54]\n;cnst23: Caliphatic chemical shift (offset, in ppm) [39]\n;cnst24: CO chemical shift for CBCG discrimination (offset, in ppm) [190]\n;o2p: Caliphatic chemical shift (cnst23)\n;inf3: 1\/SW(N) = 2 * DW(N)\n;in10: 1\/(4 * SW(N)) = (1\/2) DW(N)\n;nd10: 4\n;in29: = in10\n;in30: = in10\n;NS: 8 * n\n;DS: >= 16\n;td1: number of experiments in F1 (1H) \n;td2: number of experiments in F2 (13C)\n;td3: number of experiments in F3 (15N) td2 max = 2 * d30 \/ in30\n;FnMODE: States-TPPI (or TPPI) in F1\n;FnMODE: States-TPPI (or TPPI) in F2\n;FnMODE: echo-antiecho in F3\n;cpds1: decoupling according to sequence defined by cpdprg1\n;cpd3: decoupling according to sequence defined by cpdprg3\n;pcpd1: f1 channel - 90 degree pulse for decoupling sequence\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n\n;use gradient ratio: \tgp 1 : gp 2 : gp 3 : \n;\t\t\t\t 30 : 80 : 8.1\n\n;for z-only gradients\n;gpz1: 30%\n;gpz2: 80%\n;gpz3: 8.1%\n;gpz4: 5%\n;gpz5: -2%\n;gpz7: 50%\n\n;use gradient files:\n;gpnam1: SINE.100\n;gpnam2: SINE.100\n;gpnam3: SINE.100\n;gpnam4: SINE.100\n;gpnam5: SINE.100\n;gpnam7: SINE.20\n\n\n;; WAVEMAKER -> execute: wvm_p.py\n;;******************************************\n;; 1H shaped pulses\n;;******************************************\n\n;cpds1(pl19):wvm:dipsi2_12p_H:dipsi2(12 ppm)\n\n;;******************************************\n;; N15 shaped pulses\n;;******************************************\n\n;sp51:wvm:reburp(40 ppm) np=1000\n\n;cpd3(pl16):wvm:waltz16(cnst11 ppm) p90=p21 \n\n;;******************************************\n;; C13 shaped pulses\n;;******************************************\n\n;sp2:wvm:eburp2(cnst3 ppm) np=1000\n\n;sp3:wvm:Q3(cnst3 ppm) np=1000\n\n;sp4:wvm:Q3(cnst3 ppm, 175 ppm) np=1000 ofs=54 ppm\n\n;sp5:wvm:Q3(cnst3 ppm, 175 ppm) np=1000 ofs=39 ppm\n\n;sp7:wvm:Q3(cnst3 ppm, 54 ppm) np=1000 ofs=175 ppm\n\n;sp8:wvm:eburp2_fb(cnst3 ppm) np=1000\n\n;sp10:wvm:Q3(24 ppm, 54 ppm) Q3(24 ppm, 175 ppm) np=1000 ofs=54 ppm BS=1\n\n","old_contents":";4D HC(CC)CONH TOCSY\n; for sidechain assignment\n; adapted from IBS library, Chris Waudby Feb 2020\n; using wavemaker (wvm)\n;\n; 1H(ali) [t1] --> 13C(ali) [t2] --> 15N [t3] --> 1H [t4]\n;\n;BB_HCCONH_TOCSY\n;BB 06\/12\/2016\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\"d11=30m\"\n\"d12=20u\"\n\"p17=260u\"\n\"p19=600u\"\n\n\n\/*******************************************************************\/\n\/* calculation of TOCSY loop number *\/\n\/*******************************************************************\/\n; TOCSY mixing time = l1 x 2.9 ms (p9*115.112)\n\n\/*******************************************************************\/\n\/* calculation of shaped 1H pulse parameters *\/\n\/*******************************************************************\/\n\"p42=4.875\/(cnst2*bf1\/1000000)\" \/* REBURP pulse length *\/\n\"spw26=plw1*(pow((p1*1.97\/p42)\/0.0798,2))\" \/* REBURP power level *\/\n\"spoff26=bf1*(cnst1\/1000000)-o1\" \/* REBURP offset *\/\n;\"spoal26=0.5\"\n\n\"p43=4.6\/(cnst2*bf1\/1000000)\" \/* EBURP pulse length *\/\n\"spw28=plw1*(pow((p1*1.04\/p43)\/0.06103,2))\" \/* EBURP power level *\/\n\"spoff28=bf1*(cnst1\/1000000)-o1\" \/* EBURP offset *\/\n\"spw29=plw1*(pow((p1*1.04\/p43)\/0.06103,2))\" \/* EBURP_TR power level *\/\n\"spoff29=bf1*(cnst1\/1000000)-o1\" \/* EBURP_TR offset *\/\n\n\"p44 =p1*8.0\" \/* BIP pulse length *\/\n\"spoff30=0.0\" \/* BIP offset *\/\n\"spw30=plw1\" \/* BIP power level *\/\n\n\/*******************************************************************\/\n\/* calculation of shaped 13C pulse parameters *\/\n\/*******************************************************************\/\n\"cnst23 = (sfo2-bf2)*1000000\/bf2\" \/* Caliph frequency offset *\/\n\"cnst22 = cnst23-(39.0-54.0)\" \/* CA frequency offset *\/\n\"cnst21 = cnst23-(39.0-175.0)\" \/* CO frequency offset *\/\n\n\"p9=25u\"\n\"plw15=plw2*(pow((p3\/p9),2))\" \/* DIPSI-2 pulse power level *\/\n\n\/*******************************************************************\/\n\/* calculation of shaped 15N pulse parameters *\/\n\/*******************************************************************\/\n\"p50 =500u\" \/* BIP pulse length *\/\n\"p50 = p50 +cnst11 - cnst11\" ; TODO this looks odd!\n\"spoff50=0.0\" \/* BIP offset *\/\n\"spw50=plw3*(pow((p21*8\/p50),2))\" \/* BIP power level *\/\n\n\/*******************************************************************\/\n\/* DELAYS *\/\n\/*******************************************************************\/\n\"d3=1.1m\"\t\n\"d4=1.7m\"\t\t\t;tau a\n\"d21=13.4m\"\t\t\t;T N\n\"if (l0 == 1) { d22=3.6m; } else { d22=4.4m; }\" \/* CA-CO transfer delay 1\/4J *\/\n\"d24=4.4m\"\t\t\t;tau d\n\"d25=5.5m\"\t\t\t;tau f\n\"d26=2.7m\"\t\t\t;tau g\n\"d27=14m\"\t\t\t;tau e\n\"d0=3u\"\n\n\"DELTA1=d26-p17-d16-p43*0.5-p42*0.5\"\n\"DELTA2=d26-p16-d16-p42*0.5\"\n\"DELTA3=d27-d24+4u\"\n\"DELTA4=d4+p14+d0*2\"\n\"TAU=d3+p2+d0*2-4u\"\n\"DELTA5=p16+d16+8u\"\n\"DELTA6=d22-p20*0.5\"\n\"DELTA9=d22\"\n\"DELTA7=d21-d26-p16-d16-p14-p44+p21*4\/PI\"\n\"DELTA8=d26-p14\"\n\n\/*******************************************************************\/\n\/* time incremennts in 1H dimension *\/\n\/*******************************************************************\/\n\"d0=3u\"\n\"in0=inf1\/2\"\n\n\/*******************************************************************\/\n\/* time incremennts in 13C dimension *\/\n\/*******************************************************************\/\n\"d20=3u\"\n\"in20=inf2\/2\"\n\n\/*******************************************************************\/\n\/* time increments in 15N dimension *\/\n\/*******************************************************************\/\n\n\"d10=3u\"\n\"in10=inf3\/2\"\n\"d29=p43\" \n\"d30=d21+3u\"\n\n\"FACTOR2=d30*10000000*2\/td3\"\n\"in30=FACTOR2\/10000000\"\n\n\"if ( in30 > in10 ) { in29 = 0; } else { in29=in10-in30; }\"\n\"if ( in30 > in10 ) { in30 = in10; }\"\n\n\n\n\/*******************************************************************\/\n\/* Start of pulse sequence *\/\n\/*******************************************************************\/\n\n\"acqt0=0\"\nbaseopt_echo\n\n1 ze\n d11 pl16:f3\n2 d11 do:f3\n3 d11 fq=cnst23(bf ppm):f2\n d1\n 50u UNBLKGRAD\n d12 pl1:f1 pl2:f2 pl3:f3\n 50u fq=cnst23(bf ppm):f2 \/* 13C carrier at Caliph *\/\n\n\/*******************************************************************\/\n\/* 1H->13C transfer *\/\n\/*******************************************************************\/\n (p1 ph12):f1\n d0\n d4\n (p14:sp3 ph1):f2 \n d0\n (p2 ph1):f1\n DELTA4\n (p1 ph13):f1\n\n p16:gp6\n d16 \n\/*******************************************************************\/\n\/* 13C editing and back transfer *\/\n\/*******************************************************************\/\n (p13:sp2 ph14):f2\n d20\n (center (p14:sp5 ph1):f2 (p22 ph1):f3 )\n d3\n (p2 ph1):f1\n d20\n (p14:sp3 ph1):f2\n TAU\n (p14:sp5 ph1):f2\n 4u pl2:f2\n (p13:sp8 ph13):f2\n\n (p1 ph2):f1\n\n p16:gp6\n d16 \n\n 10u pl15:f2\n\n\/*******************************************************************\/\n\/* 13C TOCSY using DIPSI-2 *\/\n\/*******************************************************************\/\n\t\t\t\t\t\t;begin DIPSI2\n7 (p9*3.556 ph23):f2\n (p9*4.556 ph25):f2\n (p9*3.222 ph23):f2\n (p9*3.167 ph25):f2\n (p9*0.333 ph23):f2\n (p9*2.722 ph25):f2\n (p9*4.167 ph23):f2\n (p9*2.944 ph25):f2\n (p9*4.111 ph23):f2\n \n (p9*3.556 ph25):f2\n (p9*4.556 ph23):f2\n (p9*3.222 ph25):f2\n (p9*3.167 ph23):f2\n (p9*0.333 ph25):f2\n (p9*2.722 ph23):f2\n (p9*4.167 ph25):f2\n (p9*2.944 ph23):f2\n (p9*4.111 ph25):f2\n\n (p9*3.556 ph25):f2\n (p9*4.556 ph23):f2\n (p9*3.222 ph25):f2\n (p9*3.167 ph23):f2\n (p9*0.333 ph25):f2\n (p9*2.722 ph23):f2\n (p9*4.167 ph25):f2\n (p9*2.944 ph23):f2\n (p9*4.111 ph25):f2\n\n (p9*3.556 ph23):f2\n (p9*4.556 ph25):f2\n (p9*3.222 ph23):f2\n (p9*3.167 ph25):f2\n (p9*0.333 ph23):f2\n (p9*2.722 ph25):f2\n (p9*4.167 ph23):f2\n (p9*2.944 ph25):f2\n (p9*4.111 ph23):f2\n lo to 7 times l1\n\t\t\t\t\t\t;end DIPSI2\n d12 pl2:f2\n\n\/*******************************************************************\/\n\/* CA->CO transfer *\/\n\/*******************************************************************\/\n 50u fq=cnst22(bf ppm):f2 \/* 13C carrier at CA *\/\n d12 pl19:f1\n d12 cpds1:f1 ph1\n\nif \"l0 ==1\" \/* selective CA->CO transfer *\/\n{\n (p13:sp2 ph3):f2\n DELTA6\n (p20:sp10 ph1):f2\n DELTA6\n (p13:sp8 ph2):f2\n}\nelse \/* non-selective CA-CO transfer *\/\n{\n \n (p13:sp2 ph3):f2\n (p14:sp4 ph1):f2\n DELTA9\n (p14:sp3 ph1):f2\n (p14:sp4 ph1):f2\n DELTA9 \n (p13:sp8 ph2):f2\n}\n\n\/*******************************************************************\/\n\/* CO->N transfer *\/\n\/*******************************************************************\/\n \n p16:gp1\n d16 fq=cnst21(bf ppm):f2 \/* 13C carrier at CO *\/\n\n (p13:sp2 ph4):f2\n d24\n (p14:sp7 ph1):f2\n DELTA3\n (center (p14:sp3 ph1):f2 (p22 ph1):f3 )\n d27\n (p14:sp7 ph1):f2\n 4u\n (p13:sp8 ph1):f2\n\n 4u do:f1\n\n\/*******************************************************************\/\n\/* N->CO transfer & semi-CT 15N editing *\/\n\/*******************************************************************\/\n (p21 ph11):f3\n (p50:sp50 ph1):f3\n d10\n (p14:sp7 ph1):f2 \/* CA 180deg *\/\n DELTA8 \/* 1\/4JNH-p14 *\/\n (p44:sp30 ph1)\n p16:gp2*EA\n d16\n DELTA7 \n (p14:sp3 ph1):f2 \/* CO 180deg *\/\n d29 \/* t2b *\/\n (p50:sp50 ph1):f3\n d30 pl3:f3 \/* t2a *\/\n\n\/*******************************************************************\/\n\/* SE H-N back transfer *\/\n\/*******************************************************************\/\n (p43:sp28 ph1) \/* EBURP *\/\n\n (p21 ph5):f3\n p16:gp5\n d16\n DELTA2\n \n (center (p42:sp26 ph1) (p51:sp51 ph1):f3 )\n DELTA2\n p16:gp5\n d16 pl3:f3\n (p21 ph6):f3\n (p43:sp29 ph2) \/* EBURP_REV *\/\n\/**************************************\/\n p17:gp6\n d16\n DELTA1 \n (center (p42:sp26 ph2) (p51:sp51 ph2):f3 )\n DELTA1\n p17:gp6\n d16\n (p43:sp28 ph1) \/* EBURP *\/\n\/**************************************\/\n DELTA5\n (p42:sp26 ph1) \/* REBURP *\/\n p16:gp3\n d16 pl16:f3\n 4u BLKGRAD\n go=2 ph31 cpd3:f3\n d11 do:f3 mc #0 to 2 \n F1PH(calph(ph12, +90), caldel(d0, +in0)) \n F2PH(calph(ph14, +90), caldel(d20, +in20)) \n F3EA(calgrad(EA) & calph(ph5, +180), caldel(d10, +in10) & caldel(d29, +in29) & caldel(d30, -in30) & calph(ph11, +180) & calph(ph31, +180))\n\n\nexit\n\n\nph1=0\nph2=1\nph3=0 \nph4=0 \nph5=0 0 0 0 2 2 2 2\nph6=3 3 3 3 1 1 1 1\nph7=3\nph8=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph9=2\nph10=0 0 0 0 2 2 2 2\nph11=0\nph12=0 2\nph14=0 0 2 2\nph13=1\nph23=0\nph25=2\nph31=0 2 2 0 2 0 0 2\n\n\n;pl0 : 120dB\n;pl1 : f1 channel - power level for pulse (deFLAult)\n;pl2 : f2 channel - power level for pulse (deFLAult)\n;pl3 : f3 channel - power level for pulse (deFLAult)\n;pl16: f3 channel - power level for CPD\/BB decoupling\n;pl19: f1 channel - power level for CPD\/BB decoupling\n\n; for time reversed pulse\n;p0 : f1 channel -120\/60 degree high power pulse \n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p13: f2 channel - 90 degree shaped pulse\n;p14: f2 channel - 180 degree shaped pulse\n;p15: f2 channel - 180 degree shaped pulse (more selective for C=O) [400u @ 600MHz]\n;p24: f2 channel - 180 degree shaped pulse (S\/T selective) [900u @ 600MHz]\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p22: f3 channel - 180 degree high power pulse\n;p26: f1 channel - 90 degree pulse at pl19\n;d0 : incremented delay (F1 in 3D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d3 : tau b : 1.1m-p14\n;d4 : 1\/(4J(CH)) - tau a [1.7 msec]\n;d10: incremented delay (F2 in 3D) = d21\/2-p14\/2\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21: T(N) [12.4 msec]\n;d23: tau c [3.6 msec]\n;d24: tau d [4.4 msec]\n;d25: tau f [5.5 msec]\n;d26: 1\/(4J(NH)) - tau g [2.3 msec]\n;d27: tau e [12.4 msec]\n;d29: incremented delay (F2 in 3D) = d21\/2-p14\/2-p26-d25-4u\n;d30: decremented delay (F2 in 3D) = d21\/2-p14\/2\n;cnst1: H(N) excitation frequency (in ppm)\n;cnst2: H(N) excitation band width (in ppm)\n;cnst9: Ser\/Thr CB chemical shift (offset, in ppm) [72 ppm]\n;cnst11: 15N decoupling bandwidth in detection [40 ppm]\n;cnst21: CO chemical shift (offset, in ppm) [180]\n;cnst22: Calpha chemical shift (offset, in ppm) [54]\n;cnst23: Caliphatic chemical shift (offset, in ppm) [39]\n;cnst24: CO chemical shift for CBCG discrimination (offset, in ppm) [190]\n;o2p: Caliphatic chemical shift (cnst23)\n;inf3: 1\/SW(N) = 2 * DW(N)\n;in10: 1\/(4 * SW(N)) = (1\/2) DW(N)\n;nd10: 4\n;in29: = in10\n;in30: = in10\n;NS: 8 * n\n;DS: >= 16\n;td1: number of experiments in F1 (1H) \n;td2: number of experiments in F2 (13C)\n;td3: number of experiments in F3 (15N) td2 max = 2 * d30 \/ in30\n;FnMODE: States-TPPI (or TPPI) in F1\n;FnMODE: States-TPPI (or TPPI) in F2\n;FnMODE: echo-antiecho in F3\n;cpds1: decoupling according to sequence defined by cpdprg1\n;cpd3: decoupling according to sequence defined by cpdprg3\n;pcpd1: f1 channel - 90 degree pulse for decoupling sequence\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n\n;use gradient ratio: \tgp 1 : gp 2 : gp 3 : \n;\t\t\t\t 30 : 80 : 8.1\n\n;for z-only gradients\n;gpz1: 30%\n;gpz2: 80%\n;gpz3: 8.1%\n;gpz4: 5%\n;gpz5: -2%\n;gpz7: 50%\n\n;use gradient files:\n;gpnam1: SINE.100\n;gpnam2: SINE.100\n;gpnam3: SINE.100\n;gpnam4: SINE.100\n;gpnam5: SINE.100\n;gpnam7: SINE.20\n\n\n;; WAVEMAKER -> execute: wvm_p.py\n;;******************************************\n;; 1H shaped pulses\n;;******************************************\n\n;cpds1(pl19):wvm:dipsi2_12p_H:dipsi2(12 ppm)\n\n;;******************************************\n;; N15 shaped pulses\n;;******************************************\n\n;sp51:wvm:reburp(40 ppm) np=1000\n\n;cpd3(pl16):wvm:waltz16(cnst11 ppm) p90=p21 \n\n;;******************************************\n;; C13 shaped pulses\n;;******************************************\n\n;sp2:wvm:eburp2(cnst3 ppm) np=1000\n\n;sp3:wvm:Q3(cnst3 ppm) np=1000\n\n;sp4:wvm:Q3(cnst3 ppm, 175 ppm) np=1000 ofs=54 ppm\n\n;sp5:wvm:Q3(cnst3 ppm, 175 ppm) np=1000 ofs=39 ppm\n\n;sp7:wvm:Q3(cnst3 ppm, 54 ppm) np=1000 ofs=175 ppm\n\n;sp8:wvm:eburp2_fb(cnst3 ppm) np=1000\n\n;sp10:wvm:Q3(24 ppm, 54 ppm) Q3(24 ppm, 175 ppm) np=1000 ofs=54 ppm BS=1\n\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"b4fc639bf165988e22e0feeaae80bed951060ffa","subject":"fix phase cycling in hmqcet.cw","message":"fix phase cycling in hmqcet.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hmqcet.cw","new_file":"hmqcet.cw","new_contents":";hmqcet.cw\n;1H,13C HMQC\n;phase sensitive using Echo\/Anti-Echo (Hurd & John 1991)\n; Modern Instrumental Analysis, edited by Satinder Ahuja, Neil Jespersen, p286\n;with decoupling during acquisition\n;\n;modified Chris Waudby 25\/11\/18\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\"d11=30m\"\n\"d12=20u\"\n\"d21=1s\/(cnst2*2)\"\n\"p2=p1*2\"\n\n\"in0=inf1\/2\"\n\n\"d0=3u\"\n\n\"DELTA=p3*0.6366+p17+d17-p1-d0\"\n\"DELTA1=d21-p1*0.6366\"\n\"DELTA2=d21-p17-d16-4u\"\n\"acqt0=0\"\n\n\n1 ze\n d11 pl12:f2\n2 d1 do:f2\n d12 pl1:f1 pl2:f2\n 50u UNBLKGRAD\n\n ; purge equilibrium 13C\n (p3 ph1):f2\n 4u\n p16:gp3\n d16\n\n (p1 ph1):f1\n DELTA1\n\n (p3 ph3):f2\n p17:gp1\n d17\n (p4 ph1):f2\n DELTA\n\n d0\n (p2 ph2):f1\n d0\n\n DELTA\n (p4 ph1):f2\n p17:gp1\n d17\n (p3 ph4):f2\n\n DELTA2\n p17:gp2*EA\n d16 pl12:f2\n 4u BLKGRAD\n\n go=2 ph31 cpd2:f2\n d1 do:f2 mc #0 to 2\n F1EA(igrad EA, id0 & ip3*2 & ip31*2)\nexit\n\n\nph1=0\nph2=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph3=0 2\nph4=0 0 2 2\nph31=0 2 2 0 2 0 0 2\n\n\n;pl2 : f2 channel - power level for pulse (default)\n;pl12: f2 channel - power level for CPD\/BB decoupling (low power)\n;p16: homospoil\/gradient pulse [1 msec]\n;p1: f1 channel - 90 degree high power pulse\n;p3: f2 channel - 90 degree high power pulse\n;d0 : incremented delay (2D) = in0\/2-p3*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(2J)NH\n;cnst2: = J(CH) [125 Hz for methyls]\n;inf1: 1\/SW(C) = 2 * DW(C)\n;in0: 1\/ SW(C) = 2 * DW(C)\n;nd0: 1\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: Echo-AntoEcho\n;cpd2: decoupling according to sequence defined by cpdprg2: garp4\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;use gradient ratio:\tgp 1 : gp 2\n;\t\t\t 40 : 20.1\n\n\n;for z-only gradients:\n;gpz1: 40%\n;gpz2: 20.1%\n;gpz3: 31%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n","old_contents":";hmqcet.cw\n;1H,13C HMQC\n;phase sensitive using Echo\/Anti-Echo (Hurd & John 1991)\n; Modern Instrumental Analysis, edited by Satinder Ahuja, Neil Jespersen, p286\n;with decoupling during acquisition\n;\n;modified Chris Waudby 25\/11\/18\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\"d11=30m\"\n\"d12=20u\"\n\"d21=1s\/(cnst2*2)\"\n\"p2=p1*2\"\n\n\"in0=inf1\/2\"\n\n\"d0=3u\"\n\n\"DELTA=p3*0.6366+p17+d17-p1-d0\"\n\"DELTA1=d21-p1*0.6366\"\n\"DELTA2=d21-p17-d16-4u\"\n\"acqt0=0\"\n\n\n1 ze\n d11 pl12:f2\n2 d1 do:f2\n d12 pl1:f1 pl2:f2\n 50u UNBLKGRAD\n\n ; purge equilibrium 13C\n (p3 ph1):f2\n 4u\n p16:gp3\n d16\n\n (p1 ph1):f1\n DELTA1\n\n (p3 ph3):f2\n p17:gp1\n d17\n (p4 ph2):f2\n DELTA\n\n d0\n (p2 ph1):f1\n d0\n\n DELTA\n (p4 ph1):f2\n p17:gp1\n d17\n (p3 ph4):f2\n\n DELTA2\n p17:gp2*EA\n d16 pl12:f2\n 4u BLKGRAD\n\n go=2 ph31 cpd2:f2\n d1 do:f2 mc #0 to 2\n F1EA(igrad EA, id0 & ip3*2 & ip31*2)\nexit\n\n\nph1=0\nph2=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph3=0 2\nph4=0 0 2 2\nph31=0 2 2 0 2 0 0 2\n\n\n;pl2 : f2 channel - power level for pulse (default)\n;pl12: f2 channel - power level for CPD\/BB decoupling (low power)\n;p16: homospoil\/gradient pulse [1 msec]\n;p1: f1 channel - 90 degree high power pulse\n;p3: f2 channel - 90 degree high power pulse\n;d0 : incremented delay (2D) = in0\/2-p3*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(2J)NH\n;cnst2: = J(CH) [125 Hz for methyls]\n;inf1: 1\/SW(C) = 2 * DW(C)\n;in0: 1\/ SW(C) = 2 * DW(C)\n;nd0: 1\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: Echo-AntoEcho\n;cpd2: decoupling according to sequence defined by cpdprg2: garp4\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;use gradient ratio:\tgp 1 : gp 2\n;\t\t\t 40 : 20.1\n\n\n;for z-only gradients:\n;gpz1: 40%\n;gpz2: 20.1%\n;gpz3: 31%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"02b8ceb64c46bc61eef9f7adbe61ad2d81815cac","subject":"hard coding inept transfer periods","message":"hard coding inept transfer periods\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"stebpgp1s19xn.4.cw","new_file":"stebpgp1s19xn.4.cw","new_contents":";Mar 2017: added CPD and baseopt\n;\n;Sep 2014: added option for alternative gradient ramp file\n;\n;May 2013: separate power levels for water flipback and flipdown pulses\n;Adjusted delays for zero first-order phase correction\n;\n;With possibility for multiple acquistion blocks when NS > phase cycle\n; => set TD0 > 1 (total scans = TD0*NS)\n;\n;From MH_XSte\n;Modified to use convention that d20 is equal to big delta\n;Reduced time between gradient pulses in bipolar pairs (tau):\n; tau = d16 + p22\n;\n;H-1\/X correlation via double refocused inept transfer\n;ste during the transfer steps and storage of the magnetization on the X-nucleus during the diffusion delay\n;watergate after the decoding gradients for use with z-only gradient probes\n;1D version\n;written by Fabien Ferrage, last modification November 22nd 2004\n;\n;Ferrage et al., JACS (2004) 126:5654\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n# ifdef ALT_RAMP\ndefine list diff=\n# else\ndefine list diff=\n# endif \/*ALT_RAMP*\/\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d15=50u\"\n;\"d4=1s\/(cnst4*4)-p30-d16-larger(p21,p1)\"\n;\"d5=1s\/(cnst4*4)-p19-d16-larger(p21,p1)\"\n;\"d6=1s\/(cnst4*4)-p19-d16-larger(p21,p1)-p11-d12\"\n\"d4=2.77m-p30-d16-larger(p21,p1)\"\n\"d5=2.77m-p19-d16-larger(p21,p1)\"\n\"d6=2.77m-p19-d16-larger(p21,p1)-p11-d12\"\n\n\"DELTA1=d20-8*d16-6*p19-4*p21-3*larger(p22,p2)-3*d5-2*p11-2*d15-2*p30-2*p1-2*d12-2*d4-d6-d13\"\n\n\"TAU=p1*0.63662+de\"\n\"acqt0=de\"\n\n1 ze\n d11\n d12 BLKGRAD\n2 d11 do:f3\n3 d11\n4 d11\n\n# ifdef CRUSHER\n\n 50u UNBLKGRAD\n p19:gp0\n d16\n 10u pl1:f1\n (p1 ph4):f1\t\t\t\t; +x\n 4u pl0:f1\n (p11:sp11 ph9:r):f1\t\t\t; flipback(-x): -y -> +z\n 4u\n p19:gp0*0.71\n d16\n 4u BLKGRAD\n\n# endif \/*CRUSHER*\/\n\n# ifdef PRESAT\n d12 pl9:f1\n d1 cw:f1 ph29\n d13 do:f1\n# else\n d1\n# endif \/*PRESAT*\/\n\n d12 pl3:f3\n (p21 ph4):f3\n d15 UNBLKGRAD\n p19:gp4 \t\t;Eqm Nz spoiler\n d16 pl0:f1\n (p11:sp1 ph2:r):f1\t\t; flipdown(-x): +z -> +y\n d12 pl1:f1\n (p1 ph4):f1\n d4\n p30:gp6*diff \t\t;gradient encoding\n d16\n (center (p2 ph4):f1 (p22 ph4):f3)\n p30:gp6*-1*diff ;gradient encoding\n d16\n d4\n (p1 ph1):f1\n d12 pl0:f1\n (p11:sp1 ph3:r):f1\t\t; flipdown(-y): -x -> -z\n d15\n p19:gp2 \t\t;2HzNz spoiler\n d16\n (p21 ph4):f3\n d5\n p19:gp8 \t\t;spoiler (echo)\n d16 pl1:f1\n (center (p2 ph2):f1 (p22 ph4):f3)\n d5\n p19:gp8 \t\t;spoiler (echo)\n d16\n (p21 ph5):f3\n d15\n p19:gp3 \t\t;Nz spoiler\n d16 BLKGRAD\n DELTA1\n (p21 ph6):f3\n d5 UNBLKGRAD\n p19:gp9 \t\t;spoiler (echo)\n d16\n (center (p2 ph4):f1 (p22 ph4):f3)\n d6\n p19:gp9 \t\t;spoiler (echo)\n d16 pl0:f1\n (p11:sp11 ph4:r):f1\t\t; flipback(+x): -z -> +y\n d12 pl1:f1\n (p21 ph2):f3\n d13\n (p1 ph2):f1\n d4\n p30:gp6*diff \t;gradient decoding\n d16\n (center (p2 ph2):f1 (p22 ph4):f3)\n p30:gp6*-1*diff ;gradient decoding\n d16\n d4\n\n; Watergate detection\n\n TAU\n 10u pl18:f1\n p16:gp1\n d16\n p27*0.231 ph7\n d19*2\n p27*0.692 ph7\n d19*2\n p27*1.462 ph7\n d19*2\n p27*1.462 ph8\n d19*2\n p27*0.692 ph8\n d19*2\n p0*0.231 ph8\n 6u\n p16:gp1\n d16 pl16:f3\n\n 4u BLKGRAD\n go=2 ph31 cpd3:f3\n 4u do:f3\n d11 wr #0 if #0 zd igrad diff\n lo to 3 times td1\n d11 rf #0\n lo to 4 times td0\nexit\n\n\nph1= 1\nph2= 2\nph3= 3\nph4= 0\nph5= 1 3\nph6= 1 1 3 3\nph7= 3 3 3 3 0 0 0 0 1 1 1 1 2 2 2 2\nph8= 1 1 1 1 2 2 2 2 3 3 3 3 0 0 0 0\nph9= 2\nph29=0\nph31=0 2 2 0 2 0 0 2 0 2 2 0 2 0 0 2\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl16: f3 channel - power level for CPD\/BB decoupling\n;pl18: f1 channel - high power pulse, fine-tuning for watergate\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p21 : f3 channel - 90 degree high power pulse\n;p22 : f3 channel - 180 degree high power pulse\n;p11 : f1 channel - water flipdown\/back [1-2 ms]\n;p27: f1 channel - 90 degree high power pulse, fine-tuning for watergate\n;p0 : f1 channel - 90 degree high power pulse, fine-tuning for watergate\n;p30 : encode\/decode gradient [small delta = 2*p30]\n;p16 : watergate gradient\n;p19 : spoiler gradient [500-1000 us]\n;sp1 : f1 channel - power level for water flipdown\n;sp11 : f1 channel - power level for water flipback\n;spnam1 : sinc1.1000\n;spnam11 : sinc1.1000\n;d1 : relaxation delay; 1-5 * T1\n;d16 : gradient recovery delay [200usec]\n;d19 : delay for binomial water suppression\n; d19 = (1\/(2*d)), d = distance of next null (in Hz)\n;d20 : diffusion delay (big delta)\n;cpd3: decoupling according to sequence defined by cpdprg3\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n;cnst4: = J(NH)\n;NS: 4 * n\n;DS: 8\n;td0: dimension of accumulation loop (no. of acqusition blocks)\n;td1: number of experiments\n\n;gpz0: d1 crusher [73.73 %]\n;gpz1: Watergate [-53 %]\n;gpz2: 2HzNz crush [17 %]\n;gpz3: Nz crush [13 %]\n;gpz4: Eqm Nz crush [11 %]\n;gpz6: Diffusion [100 %]\n;gpz8: 180 pair [9 %]\n;gpz9: 180 pair [15 %]\n\n;gpnam0: SMSQ10.100\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam6: SMSQ10.100\n;gpnam8: SMSQ10.100\n;gpnam9: SMSQ10.100\n","old_contents":";Mar 2017: added CPD and baseopt\n;\n;Sep 2014: added option for alternative gradient ramp file\n;\n;May 2013: separate power levels for water flipback and flipdown pulses\n;Adjusted delays for zero first-order phase correction\n;\n;With possibility for multiple acquistion blocks when NS > phase cycle\n; => set TD0 > 1 (total scans = TD0*NS)\n;\n;From MH_XSte\n;Modified to use convention that d20 is equal to big delta\n;Reduced time between gradient pulses in bipolar pairs (tau):\n; tau = d16 + p22\n;\n;H-1\/X correlation via double refocused inept transfer\n;ste during the transfer steps and storage of the magnetization on the X-nucleus during the diffusion delay\n;watergate after the decoding gradients for use with z-only gradient probes\n;1D version\n;written by Fabien Ferrage, last modification November 22nd 2004\n;\n;Ferrage et al., JACS (2004) 126:5654\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n# ifdef ALT_RAMP\ndefine list diff=\n# else\ndefine list diff=\n# endif \/*ALT_RAMP*\/\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\"d4=1s\/(cnst4*4)-p30-d16-larger(p21,p1)\"\n\"d5=1s\/(cnst4*4)-p19-d16-larger(p21,p1)\"\n\"d6=1s\/(cnst4*4)-p19-d16-larger(p21,p1)-p11-d12\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d15=50u\"\n\n\"DELTA1=d20-8*d16-6*p19-4*p21-3*larger(p22,p2)-3*d5-2*p11-2*d15-2*p30-2*p1-2*d12-2*d4-d6-d13\"\n\n\"TAU=p1*0.63662+de\"\n\"acqt0=de\"\n\n1 ze\n d11\n d12 BLKGRAD\n2 d11 do:f3\n3 d11\n4 d11\n\n# ifdef CRUSHER\n\n 50u UNBLKGRAD\n p19:gp0\n d16\n 10u pl1:f1\n (p1 ph4):f1\t\t\t\t; +x\n 4u pl0:f1\n (p11:sp11 ph9:r):f1\t\t\t; flipback(-x): -y -> +z\n 4u\n p19:gp0*0.71\n d16\n 4u BLKGRAD\n\n# endif \/*CRUSHER*\/\n\n# ifdef PRESAT\n d12 pl9:f1\n d1 cw:f1 ph29\n d13 do:f1\n# else\n d1\n# endif \/*PRESAT*\/\n\n d12 pl3:f3\n (p21 ph4):f3\n d15 UNBLKGRAD\n p19:gp4 \t\t;Eqm Nz spoiler\n d16 pl0:f1\n (p11:sp1 ph2:r):f1\t\t; flipdown(-x): +z -> +y\n d12 pl1:f1\n (p1 ph4):f1\n d4\n p30:gp6*diff \t\t;gradient encoding\n d16\n (center (p2 ph4):f1 (p22 ph4):f3)\n p30:gp6*-1*diff ;gradient encoding\n d16\n d4\n (p1 ph1):f1\n d12 pl0:f1\n (p11:sp1 ph3:r):f1\t\t; flipdown(-y): -x -> -z\n d15\n p19:gp2 \t\t;2HzNz spoiler\n d16\n (p21 ph4):f3\n d5\n p19:gp8 \t\t;spoiler (echo)\n d16 pl1:f1\n (center (p2 ph2):f1 (p22 ph4):f3)\n d5\n p19:gp8 \t\t;spoiler (echo)\n d16\n (p21 ph5):f3\n d15\n p19:gp3 \t\t;Nz spoiler\n d16 BLKGRAD\n DELTA1\n (p21 ph6):f3\n d5 UNBLKGRAD\n p19:gp9 \t\t;spoiler (echo)\n d16\n (center (p2 ph4):f1 (p22 ph4):f3)\n d6\n p19:gp9 \t\t;spoiler (echo)\n d16 pl0:f1\n (p11:sp11 ph4:r):f1\t\t; flipback(+x): -z -> +y\n d12 pl1:f1\n (p21 ph2):f3\n d13\n (p1 ph2):f1\n d4\n p30:gp6*diff \t;gradient decoding\n d16\n (center (p2 ph2):f1 (p22 ph4):f3)\n p30:gp6*-1*diff ;gradient decoding\n d16\n d4\n\n; Watergate detection\n\n TAU\n 10u pl18:f1\n p16:gp1\n d16\n p27*0.231 ph7\n d19*2\n p27*0.692 ph7\n d19*2\n p27*1.462 ph7\n d19*2\n p27*1.462 ph8\n d19*2\n p27*0.692 ph8\n d19*2\n p0*0.231 ph8\n 6u\n p16:gp1\n d16 pl16:f3\n\n 4u BLKGRAD\n go=2 ph31 cpd3:f3\n 4u do:f3\n d11 wr #0 if #0 zd igrad diff\n lo to 3 times td1\n d11 rf #0\n lo to 4 times td0\nexit\n\n\nph1= 1\nph2= 2\nph3= 3\nph4= 0\nph5= 1 3\nph6= 1 1 3 3\nph7= 3 3 3 3 0 0 0 0 1 1 1 1 2 2 2 2\nph8= 1 1 1 1 2 2 2 2 3 3 3 3 0 0 0 0\nph9= 2\nph29=0\nph31=0 2 2 0 2 0 0 2 0 2 2 0 2 0 0 2\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl16: f3 channel - power level for CPD\/BB decoupling\n;pl18: f1 channel - high power pulse, fine-tuning for watergate\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p21 : f3 channel - 90 degree high power pulse\n;p22 : f3 channel - 180 degree high power pulse\n;p11 : f1 channel - water flipdown\/back [1-2 ms]\n;p27: f1 channel - 90 degree high power pulse, fine-tuning for watergate\n;p0 : f1 channel - 90 degree high power pulse, fine-tuning for watergate\n;p30 : encode\/decode gradient [small delta = 2*p30]\n;p16 : watergate gradient\n;p19 : spoiler gradient [500-1000 us]\n;sp1 : f1 channel - power level for water flipdown\n;sp11 : f1 channel - power level for water flipback\n;spnam1 : sinc1.1000\n;spnam11 : sinc1.1000\n;d1 : relaxation delay; 1-5 * T1\n;d16 : gradient recovery delay [200usec]\n;d19 : delay for binomial water suppression\n; d19 = (1\/(2*d)), d = distance of next null (in Hz)\n;d20 : diffusion delay (big delta)\n;cpd3: decoupling according to sequence defined by cpdprg3\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n;cnst4: = J(NH)\n;NS: 4 * n\n;DS: 8\n;td0: dimension of accumulation loop (no. of acqusition blocks)\n;td1: number of experiments\n\n;gpz0: d1 crusher [73.73 %]\n;gpz1: Watergate [-53 %]\n;gpz2: 2HzNz crush [17 %]\n;gpz3: Nz crush [13 %]\n;gpz4: Eqm Nz crush [11 %]\n;gpz6: Diffusion [100 %]\n;gpz8: 180 pair [9 %]\n;gpz9: 180 pair [15 %]\n\n;gpnam0: SMSQ10.100\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam6: SMSQ10.100\n;gpnam8: SMSQ10.100\n;gpnam9: SMSQ10.100\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"afac37a74d939053e9eb9f05b08d4695971dc778","subject":"Fixed sample","message":"Fixed sample\n","repos":"ninjabyte\/ClawCompiler,ninjabyte\/ClawCompiler","old_file":"sample.cw","new_file":"sample.cw","new_contents":"-- Simple number guessing program\n\nvar number = rand(1,100); -- Create new variable called number and write a random number between 1 and 100 into it\nvar found = 0; -- Has the value been found\nvar guess_no = 1; -- Guess number\nwhile guess_no <= 3 && found == 0 -- For loop from 1 to 3\n var guess = input_number(); -- Sample function that prompts the user to input a number\n if guess == number\n found = 1;\n print(\"Found!\"); -- Sample function to output a string\n elseif guess < number\n print(\"Too low!\");\n guess_no = guess_no + 1; -- Increment number\n elseif guess > number\n print(\"Too high!\");\n guess_no = guess_no + 1;\n end -- End of if\nend -- End of while\n","old_contents":"-- Simple number guessing program\n\nvar number = rand(1,100); -- Create new variable called number and write a random number between 1 and 100 into it\nvar found = 0; -- Has the value been found\nvar guess_no = 1; -- Guess number\nwhile guess_no <= 3 && found == 0 do -- For loop from 1 to 3\n var guess = input_number(); -- Sample function that prompts the user to input a number\n if guess == number\n found = 1;\n print(\"Found!\"); -- Sample function to output a string\n elseif guess < number\n print(\"Too low!\");\n guess_no = guess_no + 1; -- Increment number\n elseif guess > number\n print(\"Too high!\");\n guess_no = guess_no + 1;\n end -- End of if\nend -- End of while\n","returncode":0,"stderr":"","license":"bsd-3-clause","lang":"Redcode"} {"commit":"7a98ff97581c2c236c14e6ddc10432c2cc8a0dec","subject":"set acqt0 for sfhmqcf2gpph.nuws.cw","message":"set acqt0 for sfhmqcf2gpph.nuws.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"sfhmqcf2gpph.nuws.cw","new_file":"sfhmqcf2gpph.nuws.cw","new_contents":";sfhmqcf2gpph.nuws.cw\n;1H,13C SOFAST HMQC\n;switch on NUWS with -DNUWS\n;option for first-increment only with -DONE_D \n;with apodisation-weighted sampling\n;with exorcycle on 1H 180\n;phase sensitive\n;with decoupling during acquisition\n;\n;set sampling schedule via vclist:\n; total number of scans = ns * c\n; add one to first point of vclist to allow for dummy scans\n;\n;modified Chris Waudby 10\/10\/16\n;\n;P.Schanda and B. Brutscher, J. Am. Chem. Soc. 127, 8014 (2005)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n#ifdef NUWS\ndefine loopcounter dsFlag\n; dsFlag starts as 1, will be set to zero after first set of dummy scans is completed\n\"dsFlag=1\"\n#endif \/* NUWS *\/\n\n\"d11=30m\"\n\"d12=20u\"\n\"d21=1s\/(cnst2*2)\"\n\n\n\"in0=inf1\"\n\n\"d0=in0\/2-p3*4\/3.1415\"\n\n\n\"DELTA1=d21-p16-d16-p39*cnst39\"\n\"DELTA2=p39*cnst39-de-4u\"\n\"acqt0=de\"\n\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\n\n1 ze\n d11 pl12:f2\n2 d1 do:f2\n3 d12 pl2:f2\n 50u UNBLKGRAD\n\n ; purge equilibrium 13C\n (p3 ph1):f2\n 4u\n p16:gp2\n d16\n\n (p39:sp23 ph1):f1\n p16:gp1\n d16\n\n#ifdef ONE_D\n (center (p40:sp24 ph2):f1 (DELTA1 p3 ph3 0.1u p3 ph4 DELTA1):f2 )\n#else\n (center (p40:sp24 ph2):f1 (DELTA1 p3 ph3 d0 p3 ph4 DELTA1):f2 )\n#endif \/* ONE_D *\/\n\n DELTA2\n p16:gp1\n d16 pl12:f2\n 4u BLKGRAD\n go=2 ph31 cpd2:f2\n\n#ifdef NUWS\n if \"dsFlag==0\" goto 10\n zd\n \"dsFlag=0\"\n goto 2\n10 4u\n\n ; repeat acquisition block according to schedule in vclist\n lo to 2 times c\n 30u ivc\n#endif \/* NUWS *\/\n\n d1 do:f2 mc #0 to 2\n F1PH(ip3, id0)\nexit\n\n\nph1=0\nph2=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph3=0 2\nph4=0 0 2 2\nph31=0 2 2 0 2 0 0 2\n\n\n;pl2 : f2 channel - power level for pulse (default)\n;pl12: f2 channel - power level for CPD\/BB decoupling (low power)\n;sp23: f1 channel - shaped pulse 120 degree\n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p16: homospoil\/gradient pulse [1 msec]\n;p3: f2 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n; (or Q5.1000 (90o) (2.0ms at 600.13 MHz) )\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) = in0\/2-p3*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(2J)NH\n;cnst2: = J(CH) [125 Hz for methyls]\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n; Q5.1000: -0.07\n;inf1: 1\/SW(C) = 2 * DW(C)\n;in0: 1\/ SW(C) = 2 * DW(C)\n;nd0: 1\n;NS: 4 * n\n;DS: 16\n;aq: <= 50 msec\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEC\n;cpd2: decoupling according to sequence defined by cpdprg2: garp4\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;use gradient ratio:\tgp 1 : gp 2\n;\t\t\t 11 : 7\n\n\n;for z-only gradients:\n;gpz1: 11%\n;gpz2: 7%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n ;preprocessor-flags-start\n ;preprocessor-flags-end\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n;$Id: sfhmqcf3gpph,v 1.1.2.8 2009\/11\/18 11:19:58 ber Exp $\n","old_contents":";sfhmqcf2gpph.nuws.cw\n;1H,13C SOFAST HMQC\n;switch on NUWS with -DNUWS\n;option for first-increment only with -DONE_D \n;with apodisation-weighted sampling\n;with exorcycle on 1H 180\n;phase sensitive\n;with decoupling during acquisition\n;\n;set sampling schedule via vclist:\n; total number of scans = ns * c\n; add one to first point of vclist to allow for dummy scans\n;\n;modified Chris Waudby 10\/10\/16\n;\n;P.Schanda and B. Brutscher, J. Am. Chem. Soc. 127, 8014 (2005)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n#ifdef NUWS\ndefine loopcounter dsFlag\n; dsFlag starts as 1, will be set to zero after first set of dummy scans is completed\n\"dsFlag=1\"\n#endif \/* NUWS *\/\n\n\"d11=30m\"\n\"d12=20u\"\n\"d21=1s\/(cnst2*2)\"\n\n\n\"in0=inf1\"\n\n\"d0=in0\/2-p3*4\/3.1415\"\n\n\n\"DELTA1=d21-p16-d16-p39*cnst39\"\n\"DELTA2=p39*cnst39-de-4u\"\n\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\n\n1 ze\n d11 pl12:f2\n2 d1 do:f2\n3 d12 pl2:f2\n 50u UNBLKGRAD\n\n ; purge equilibrium 13C\n (p3 ph1):f2\n 4u\n p16:gp2\n d16\n\n (p39:sp23 ph1):f1\n p16:gp1\n d16\n\n#ifdef ONE_D\n (center (p40:sp24 ph2):f1 (DELTA1 p3 ph3 0.1u p3 ph4 DELTA1):f2 )\n#else\n (center (p40:sp24 ph2):f1 (DELTA1 p3 ph3 d0 p3 ph4 DELTA1):f2 )\n#endif \/* ONE_D *\/\n\n DELTA2\n p16:gp1\n d16 pl12:f2\n 4u BLKGRAD\n go=2 ph31 cpd2:f2\n\n#ifdef NUWS\n if \"dsFlag==0\" goto 10\n zd\n \"dsFlag=0\"\n goto 2\n10 4u\n\n ; repeat acquisition block according to schedule in vclist\n lo to 2 times c\n 30u ivc\n#endif \/* NUWS *\/\n\n d1 do:f2 mc #0 to 2\n F1PH(ip3, id0)\nexit\n\n\nph1=0\nph2=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph3=0 2\nph4=0 0 2 2\nph31=0 2 2 0 2 0 0 2\n\n\n;pl2 : f2 channel - power level for pulse (default)\n;pl12: f2 channel - power level for CPD\/BB decoupling (low power)\n;sp23: f1 channel - shaped pulse 120 degree\n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p16: homospoil\/gradient pulse [1 msec]\n;p3: f2 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n; (or Q5.1000 (90o) (2.0ms at 600.13 MHz) )\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) = in0\/2-p3*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(2J)NH\n;cnst2: = J(CH) [125 Hz for methyls]\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n; Q5.1000: -0.07\n;inf1: 1\/SW(C) = 2 * DW(C)\n;in0: 1\/ SW(C) = 2 * DW(C)\n;nd0: 1\n;NS: 4 * n\n;DS: 16\n;aq: <= 50 msec\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEC\n;cpd2: decoupling according to sequence defined by cpdprg2: garp4\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;use gradient ratio:\tgp 1 : gp 2\n;\t\t\t 11 : 7\n\n\n;for z-only gradients:\n;gpz1: 11%\n;gpz2: 7%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n ;preprocessor-flags-start\n ;preprocessor-flags-end\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n;$Id: sfhmqcf3gpph,v 1.1.2.8 2009\/11\/18 11:19:58 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"7302c3e47658695c2b6f310201cb400a31a9bdb0","subject":"fill in missing gradient pulse documentation","message":"fill in missing gradient pulse documentation\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hmqcgpphpr_1HT2.cw","new_file":"hmqcgpphpr_1HT2.cw","new_contents":";methyl 1H T2 measurement\n;L2 line (Tugarinov & Kay 2006)\n;\n;avance-version (07\/04\/04)\n;HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;A. Bax, R.H. Griffey & B.L. Hawkins, J. Magn. Reson. 55, 301 (1983)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d3=1s\/(cnst2*8)-p17-d16-larger(p1,p3)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf2\/2\"\n\n# ifdef SINGLEDWELL\n \"d0=in0-0.63662*p3-2*p1\"\n# else\n \"d0=in0\/2-0.63662*p3-2*p1\"\n# endif \/*SINGLEDWELL*\/\n\n\n\"DELTA1=d2-p16-d16\"\n\"DELTA2=d2-p16-d16-d12-4u-de+0.6366*p1\"\n\ndefine delay vdmin\n\"vdmin=4*(p1+p3+4u+p17+d16)\"\n\n\"acqt0=de\"\nbaseopt_echo\naqseq 312\n\n\n1 ze \n vdmin\n d11 pl12:f2\n2 d11 do:f2\n 4u BLKGRAD\n\n 20u\n \"TAU1=vd*0.25-4u-p17-d16-p3\"\n \"TAU2=vd*0.25-p3-p1\"\n \"TAU3=vd*0.25-p1-4u-p17-d16-p3\"\n \"TAU4=vd*0.25-p3\"\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n# endif \/*OFFRES_PRESAT*\/\n\n ; relaxation period\n d12 pl9:f1\n d1 cw:f1 ph29\n d13 do:f1\n d12 pl1:f1 pl2:f2\n 30u fq=0:f1\n 50u UNBLKGRAD\n\n (p3 ph1):f2 ; crush eq'm 13C magnetisation\n d13\n p16:gp1\n d16\n\n ; start main sequence\n (p1 ph1):f1 ; INEPT\n DELTA1\n p16:gp2\n d16\n\n ; purge element\n (p3 ph11):f2\n d3\n p17:gp3\n d16\n (center (p2 ph1):f1 (p4 ph1):f2 )\n d3\n p17:gp3\n d16\n (p3 ph12):f2 \n\n ; t1 evolution\n d0\n (p1 ph2):f1\n (p2 ph1):f1\n (p1 ph2):f1\n d0\n (p3 ph13):f2\n\n ; relaxation period\n 4u\n p17:gp4\n d16\n TAU1\n (p4 ph1):f2\n TAU2\n (p2 ph1):f1\n 4u\n p17:gp4\n d16\n TAU3\n (p4 ph1):f2\n TAU4\n\n ; back-transfer\n d12 pl12:f2\n p16:gp2\n d16\n 4u BLKGRAD\n DELTA2\n\n ; acquisition\n go=2 ph31 cpd2:f2 \n d11 do:f2 mc #0 to 2\n F1QF(ivd)\n F2PH(ip13 & ip29, id0)\n 4u BLKGRAD\nexit \n \n\nph1= 0 \nph2= 1 \nph11= 0 2\nph12= 1 1 3 3\nph13= 0\nph29=0\nph31=0 2\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p17: gradient pulse [300 usec]\n;p22 : f3 channel - 180 degree high power pulse\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d3 : 1\/(8J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 7%\n;gpz3: -40%\n;gpz4: 29%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.32\n;gpnam4: SMSQ10.32\n ;preprocessor-flags-start\n;SINGLEDWELL: for initial sampling delay of one dwell-time with \n;\t option -DSINGLEDWELL (eda: ZGOPTNS)\n;OFFRES_PRESAT: for off-resonance presaturation, set cnst21=o1(water)\n;\t option -DOFFRES_PRESAT (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n;$Id: hmqcphpr,v 1.4 2007\/04\/11 13:34:30 ber Exp $\n","old_contents":";methyl 1H T2 measurement\n;L2 line (Tugarinov & Kay 2006)\n;\n;avance-version (07\/04\/04)\n;HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;A. Bax, R.H. Griffey & B.L. Hawkins, J. Magn. Reson. 55, 301 (1983)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d3=1s\/(cnst2*8)-p17-d16-larger(p1,p3)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf2\/2\"\n\n# ifdef SINGLEDWELL\n \"d0=in0-0.63662*p3-2*p1\"\n# else\n \"d0=in0\/2-0.63662*p3-2*p1\"\n# endif \/*SINGLEDWELL*\/\n\n\n\"DELTA1=d2-p16-d16\"\n\"DELTA2=d2-p16-d16-d12-4u-de+0.6366*p1\"\n\ndefine delay vdmin\n\"vdmin=4*(p1+p3+4u+p17+d16)\"\n\n\"acqt0=de\"\nbaseopt_echo\naqseq 312\n\n\n1 ze \n vdmin\n d11 pl12:f2\n2 d11 do:f2\n 4u BLKGRAD\n\n 20u\n \"TAU1=vd*0.25-4u-p17-d16-p3\"\n \"TAU2=vd*0.25-p3-p1\"\n \"TAU3=vd*0.25-p1-4u-p17-d16-p3\"\n \"TAU4=vd*0.25-p3\"\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n# endif \/*OFFRES_PRESAT*\/\n\n ; relaxation period\n d12 pl9:f1\n d1 cw:f1 ph29\n d13 do:f1\n d12 pl1:f1 pl2:f2\n 30u fq=0:f1\n 50u UNBLKGRAD\n\n (p3 ph1):f2 ; crush eq'm 13C magnetisation\n d13\n p16:gp1\n d16\n\n ; start main sequence\n (p1 ph1):f1 ; INEPT\n DELTA1\n p16:gp2\n d16\n\n ; purge element\n (p3 ph11):f2\n d3\n p17:gp3\n d16\n (center (p2 ph1):f1 (p4 ph1):f2 )\n d3\n p17:gp3\n d16\n (p3 ph12):f2 \n\n ; t1 evolution\n d0\n (p1 ph2):f1\n (p2 ph1):f1\n (p1 ph2):f1\n d0\n (p3 ph13):f2\n\n ; relaxation period\n 4u\n p17:gp4\n d16\n TAU1\n (p4 ph1):f2\n TAU2\n (p2 ph1):f1\n 4u\n p17:gp4\n d16\n TAU3\n (p4 ph1):f2\n TAU4\n\n ; back-transfer\n d12 pl12:f2\n p16:gp2\n d16\n 4u BLKGRAD\n DELTA2\n\n ; acquisition\n go=2 ph31 cpd2:f2 \n d11 do:f2 mc #0 to 2\n F1QF(ivd)\n F2PH(ip13 & ip29, id0)\n 4u BLKGRAD\nexit \n \n\nph1= 0 \nph2= 1 \nph11= 0 2\nph12= 1 1 3 3\nph13= 0\nph29=0\nph31=0 2\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p17: gradient pulse [300 usec]\n;p22 : f3 channel - 180 degree high power pulse\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d3 : 1\/(8J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 7%\n;gpz3: -40%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.32\n\n ;preprocessor-flags-start\n;SINGLEDWELL: for initial sampling delay of one dwell-time with \n;\t option -DSINGLEDWELL (eda: ZGOPTNS)\n;OFFRES_PRESAT: for off-resonance presaturation, set cnst21=o1(water)\n;\t option -DOFFRES_PRESAT (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n;$Id: hmqcphpr,v 1.4 2007\/04\/11 13:34:30 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"e9d6331133acbcffbe555b698bbed1eeb39b9c7f","subject":"Update page.cw","message":"Update page.cw\n\nobjects and parameters are updated","repos":"sadican\/cabukWeb","old_file":"page.cw","new_file":"page.cw","new_contents":"### this is a comment\n### keywords:\n# textbox\n# button\n# radio\n# checkbox\n\n### parameters:\n# id :: unique id of object\n# name :: unique name of object\n# class :: css class name\n# isRequired :: true, false (default)\n# inputSize :: length of input (default = 128)\n# orientation :: vertical, horizontal (default), justified\n# type :: single, group\n\n### sample codes:\ntextbox --name=username --id=username --class=regForm inputSize=128 --text=Username\ntextbox --name=password --id=password --class=regForm inputSize=128 --text=Password\n","old_contents":"### this is a comment\n### keywords:\n# textbox\n# button\n# radio\n# checkbox\n# dropdown\n# alert\n# list\n# navbar\n# well\n# panel\n\n### parameters:\n# id :: unique id of object\n# name :: unique name of object\n# class :: css class name\n# isRequired :: true, false (default)\n# inputSize :: length of input (default = 128)\n# orientation :: vertical, horizontal (default), justified\n# type :: single, group\n","returncode":0,"stderr":"","license":"apache-2.0","lang":"Redcode"} {"commit":"49d8b6751fb33f3ff59cc858e8397bd719f28c86","subject":"13C purge added","message":"13C purge added\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"cest_1HA.cw","new_file":"cest_1HA.cw","new_contents":";hsqcctetgpsisp2.cw\n;avance-version (05\/10\/28)\n;HSQC\n;2D H-1\/X correlation via double inept transfer\n; using sensitivity improvement\n;phase sensitive using Echo\/Antiecho-TPPI gradient selection\n;with decoupling during acquisition\n;constant time version\n;using trim pulses in inept transfer\n;using shaped pulses for inversion on f2 - channel\n;\n;(G.W. Vuister & A. Bax, J. Magn. Reson. 98, 428-435 (1992))\n;(A.G. Palmer III, J. Cavanagh, P.E. Wright & M. Rance, J. Magn.\n; Reson. 93, 151-170 (1991))\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n;$OWNER=nmrsu\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n;list of CEST saturation frequencies\n;give values in Hz relative to sfo1\ndefine list H1sat = <$FQ1LIST>\n\n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"p22=p21*2\"\n\"d0=3u\"\n\"d4=1s\/(cnst2*4)\"\n\"d11=30m\"\n\"d12=20u\"\n\n\"in0=inf2\/2\"\n\n\"in20=in0\"\n\n\"d20=d23-p16-d16-p14*1.5-4u-d12\"\n\"d31=d20\"\n\"l31=2*d31\/in20\"\n\n\"DELTA1=p16+d16+8u\"\n\"DELTA2=d4-larger(p2,p8)\/2-4u-p16-d16\"\n\"DELTA3=d23-d0-p14\/2-larger(p14,p22)-4u\"\n\"DELTA4=d24-p19-d16\"\n\"DELTA5=d4-larger(p2,p8)\/2-4u-p16-d16\"\n\n\"acqt0=0\"\n\n\"spoff3=0\"\n\"spoff5=bf2*(cnst21\/1000000)-o2\"\n\"spoff13=0\"\n\naqseq 312\n\n1 ze \n d11 pl12:f2 pl26:f3\n2 d1 do:f2 do:f3\n\n ; 13C purge\n 4u UNBLKGRAD\n 4u pl2:f2\n (p3 ph1):f2\n p16:gp0\n d16\n\n ; CEST period\n 4u pl8:f1\n 4u H1sat:f1\n 4u LOCKH_ON\n d18 cw:f1 ph1\n 4u do:f1\n 4u LOCKH_OFF\n 4u pl1:f1 pl2:f2 pl3:f3\n 4u fq=0:f1\n\n#ifdef INEPT\n ; first INEPT\n (p1 ph1)\n p16:gp5\n d16\n DELTA2 pl0:f2\n 4u\n (center (p2 ph1) (p8:sp13 ph6):f2 )\n 4u\n DELTA2 pl2:f2 ;UNBLKGRAD\n p16:gp5\n d16\n (p1 ph2)\n#endif\n\n; zz\n 4u\n p16:gp6\n d16\n\n (p3 ph3):f2\n d0\n (center (p2 ph7) (p14:sp5 ph1):f2 (p22 ph1):f3 ) ; CO\n 4u\n DELTA3 pl0:f2\n (p14:sp3 ph4):f2 ; Cali\n d20\n p16:gp1*EA*-1\n d16 pl0:f2\n (p14:sp5 ph1):f2 ; CO\n 4u\n d12 pl2:f2\n\n (ralign (p1 ph1) (p3 ph4):f2 )\n p19:gp3\n d16\n DELTA4\n (center (p2 ph1) (p4 ph1):f2 )\n DELTA4\n p19:gp3\n d16\n (center (p1 ph2) (p3 ph5):f2 )\n p16:gp4\n d16\n DELTA4 pl0:f2\n (center (p2 ph1) (p8:sp13 ph1):f2 )\n DELTA4\n p16:gp4\n d16\n (p1 ph1) ; final echo for gradient selection\n DELTA1\n (p2 ph1)\n 4u\n p16:gp2\n d16 pl12:f2 pl26:f3\n 4u BLKGRAD\n\n go=2 ph31 cpd2:f2 cpd3:f3\n d1 do:f2 do:f3 mc #0 to 2 \n F1QF(H1sat.inc)\n F2EA(igrad EA & ip5*2, id0 & dd20 & ip3*2 & ip6*2 & ip31*2)\nd31\nexit \n \n\nph1=0\nph2=1\nph3=0 2\nph4=0 0 2 2\nph5=1 1 3 3\nph6=0\nph7=0 0 2 2\nph31=0 2 2 0\n\n\n;pl0 : 120dB\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;pl26: f3 channel - power level for CPD\/BB decoupling\n;sp3 : f2 channel - shaped pulse 180 degree (on resonance)\n;sp5 : f2 channel - shaped pulse 180 degree (off resonance)\n;sp13: f2 channel - shaped pulse 180 degree (adiabatic)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p14: f2 channel - 180 degree shaped pulse\n;p16: homospoil\/gradient pulse\n;p19: 2nd homospoil\/gradient pulse\n;p22: f3 channel - 180 degree high power pulse\n;p28: f1 channel - trim pulse [1 msec]\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d4 : 1\/(4J)XH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d20 : = d23\n;d23: d23 = T : 13.3 or 26.6 msec\n; 2T (constant time period) = n\/J(CC)\n;d24: 1\/(8J)XH for all multiplicities\n; 1\/(4J)XH for XH\n;cnst2: = J(XH)\n;cnst21: CO chemical shift (offset, in ppm)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;in20: 1\/(2 * SW(X)) = DW(X) = in0\n;nd0: 2\n;NS: 4 * n\n;DS: 32\n;td1: number of experiments\n;FnMODE: echo-antiecho\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;use gradient ratio: gp 1 : gp 2 : gp3 : gp4\n; 80 : 20.1 : 11 : -5 for C-13\n; 80 : 8.1 : 11 : -5 for N-15\n\n;for z-only gradients:\n;gpz1: 80%\n;gpz2: 20.1% for C-13, 8.1% for N-15\n;gpz3: 11%\n;gpz4: -5%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SINE.100\n;gpnam4: SINE.100\n\n\n\n;$Id: hsqcctetgpsisp,v 1.4 2005\/11\/10 12:16:59 ber Exp $\n","old_contents":";hsqcctetgpsisp2.cw\n;avance-version (05\/10\/28)\n;HSQC\n;2D H-1\/X correlation via double inept transfer\n; using sensitivity improvement\n;phase sensitive using Echo\/Antiecho-TPPI gradient selection\n;with decoupling during acquisition\n;constant time version\n;using trim pulses in inept transfer\n;using shaped pulses for inversion on f2 - channel\n;\n;(G.W. Vuister & A. Bax, J. Magn. Reson. 98, 428-435 (1992))\n;(A.G. Palmer III, J. Cavanagh, P.E. Wright & M. Rance, J. Magn.\n; Reson. 93, 151-170 (1991))\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n;$OWNER=nmrsu\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n;list of CEST saturation frequencies\n;give values in Hz relative to sfo1\ndefine list H1sat = <$FQ1LIST>\n\n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"p22=p21*2\"\n\"d0=3u\"\n\"d4=1s\/(cnst2*4)\"\n\"d11=30m\"\n\"d12=20u\"\n\n\"in0=inf2\/2\"\n\n\"in20=in0\"\n\n\"d20=d23-p16-d16-p14*1.5-4u-d12\"\n\"d31=d20\"\n\"l31=2*d31\/in20\"\n\n\"DELTA1=p16+d16+8u\"\n\"DELTA2=d4-larger(p2,p8)\/2-4u-p16-d16\"\n\"DELTA3=d23-d0-p14\/2-larger(p14,p22)-4u\"\n\"DELTA4=d24-p19-d16\"\n\"DELTA5=d4-larger(p2,p8)\/2-4u-p16-d16\"\n\n\"acqt0=0\"\n\n\"spoff3=0\"\n\"spoff5=bf2*(cnst21\/1000000)-o2\"\n\"spoff13=0\"\n\naqseq 312\n\n1 ze \n d11 pl12:f2\n2 d1 do:f2\n\n\n ; CEST period\n 4u pl8:f1\n 4u H1sat:f1\n 4u LOCKH_ON\n d18 cw:f1 ph1\n 4u do:f1\n 4u LOCKH_OFF\n 4u pl1:f1 pl2:f2\n 4u fq=0:f1\n\n#ifdef INEPT\n ; first INEPT\n (p1 ph1)\n p16:gp5\n d16\n DELTA2 pl0:f2\n 4u\n (center (p2 ph1) (p8:sp13 ph6):f2 )\n 4u\n DELTA2 pl2:f2 UNBLKGRAD\n p16:gp5\n d16\n (p1 ph2)\n#endif\n\n; zz\n 4u\n p16:gp6\n d16\n\n (p3 ph3):f2\n d0\n (center (p2 ph7) (p14:sp5 ph1):f2 (p22 ph1):f3 ) ; CO\n 4u\n DELTA3 pl0:f2\n (p14:sp3 ph4):f2 ; Cali\n d20\n p16:gp1*EA*-1\n d16 pl0:f2\n (p14:sp5 ph1):f2 ; CO\n 4u\n d12 pl2:f2\n\n (ralign (p1 ph1) (p3 ph4):f2 )\n p19:gp3\n d16\n DELTA4\n (center (p2 ph1) (p4 ph1):f2 )\n DELTA4\n p19:gp3\n d16\n (center (p1 ph2) (p3 ph5):f2 )\n p16:gp4\n d16\n DELTA4 pl0:f2\n (center (p2 ph1) (p8:sp13 ph1):f2 )\n DELTA4\n p16:gp4\n d16\n (p1 ph1) ; final echo for gradient selection\n DELTA1\n (p2 ph1)\n 4u\n p16:gp2\n d16 pl12:f2\n 4u BLKGRAD\n\n go=2 ph31 cpd2:f2 \n d1 do:f2 mc #0 to 2 \n F1QF(H1sat.inc)\n F2EA(igrad EA & ip5*2, id0 & dd20 & ip3*2 & ip6*2 & ip31*2)\nd31\nexit \n \n\nph1=0\nph2=1\nph3=0 2\nph4=0 0 2 2\nph5=1 1 3 3\nph6=0\nph7=0 0 2 2\nph31=0 2 2 0\n\n\n;pl0 : 120dB\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;sp3 : f2 channel - shaped pulse 180 degree (on resonance)\n;sp5 : f2 channel - shaped pulse 180 degree (off resonance)\n;sp13: f2 channel - shaped pulse 180 degree (adiabatic)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p14: f2 channel - 180 degree shaped pulse\n;p16: homospoil\/gradient pulse\n;p19: 2nd homospoil\/gradient pulse\n;p22: f3 channel - 180 degree high power pulse\n;p28: f1 channel - trim pulse [1 msec]\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d4 : 1\/(4J)XH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d20 : = d23\n;d23: d23 = T : 13.3 or 26.6 msec\n; 2T (constant time period) = n\/J(CC)\n;d24: 1\/(8J)XH for all multiplicities\n; 1\/(4J)XH for XH\n;cnst2: = J(XH)\n;cnst21: CO chemical shift (offset, in ppm)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;in20: 1\/(2 * SW(X)) = DW(X) = in0\n;nd0: 2\n;NS: 4 * n\n;DS: 32\n;td1: number of experiments\n;FnMODE: echo-antiecho\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;use gradient ratio: gp 1 : gp 2 : gp3 : gp4\n; 80 : 20.1 : 11 : -5 for C-13\n; 80 : 8.1 : 11 : -5 for N-15\n\n;for z-only gradients:\n;gpz1: 80%\n;gpz2: 20.1% for C-13, 8.1% for N-15\n;gpz3: 11%\n;gpz4: -5%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SINE.100\n;gpnam4: SINE.100\n\n\n\n;$Id: hsqcctetgpsisp,v 1.4 2005\/11\/10 12:16:59 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"a4ac72cdc17dfe6726ae789f709086ccac5067d3","subject":"coding up b_hncocacbgp3d.2.nuws.cw","message":"coding up b_hncocacbgp3d.2.nuws.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"b_hncocacbgp3d.2.nuws.cw","new_file":"b_hncocacbgp3d.2.nuws.cw","new_contents":";b_hncocacbgp3d.2.nuws.cw\n;with NUWS in 15N dimension (for highly folded spectra)\n;NB acquistion order 312 not 321\n;Chris Waudby Dec 2017\n;\n;avance-version (15\/03\/12)\n;best-HN(CO)CACB\n;3D sequence with\n; inverse correlation for triple resonance using multiple\n; inept transfer steps\n;\n; F1(H) -> F3(N) -> F2(C=O) -> F2(Ca -> Cb,t1)\n; -> F2(C=O) -> F3(N,t2) -> F1(H,t3)\n;\n;on\/off resonance Ca and C=O pulses using shaped pulse\n;using shaped pulses for inversion and refocussing on f3\n;phase sensitive (t1)\n;phase sensitive using Echo\/Antiecho (t2)\n;using semi constant time in t2\n;(use parameterset B_HNCOCACBGP3D)\n;\n;P. Schanda, H. v. Melckebeke & B. Brutscher, \n; J. Am. Chem. Soc. 128, 9042-9043 (2006)\n;E. Lescop, P. Schanda & B. Brutscher, \n; J. Magn. Reson. 187 163-169 (2007)\n;(S. Grzesiek & A. Bax, J. Magn. Reson. 96, 432 - 440 (1992))\n;(J. Schleucher, M. Sattler & C. Griesinger, \n; Angew. Chem. Int. Ed. 32, 1489-1491 (1993))\n;(L.E. Kay, G.Y. Xu & T. Yamazaki, J. Magn. Reson. A109, \n; 129-133 (1994))\n;\n;$CLASS=HighRes\n;$DIM=3D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\ndefine loopcounter dsFlag\n\"dsFlag=1\"\n\n\"d11=30m\"\n\n\"d22=4.5m\"\n\"d23=12m\"\n\"d26=2.7m\"\n\n# ifdef LABEL_CB\n\"d28=7.2m\"\n# else\n\"d28=3.6m\"\n# endif \/*LABEL_CB*\/\n\n\"p29=250u\"\n\n\n# ifdef CALC_SP\n\"p41=(bwfac25\/(cnst55*cnst51*bf1))*1000000\"\n\"spw25=plw1\/((p41*90.0)\/(p1*totrot25))*((p41*90.0)\/(p1*totrot25))*(integfac25*integfac25)\"\n\"spw27=plw1\/((p41*90.0)\/(p1*totrot27))*((p41*90.0)\/(p1*totrot27))*(integfac27*integfac27)\"\n\"spoal25=1\"\n\"spoal27=0\"\n\n\"p42=(bwfac26\/(cnst55*cnst52*bf1))*1000000\"\n\"spw26=plw1\/((p42*90.0)\/(p1*totrot26))*((p42*90.0)\/(p1*totrot26))*(integfac26*integfac26)\"\n\"spoal26=0.5\"\n\n\"p43=(bwfac28\/(cnst55*cnst53*bf1))*1000000\"\n\"spw28=plw1\/((p43*90.0)\/(p1*totrot28))*((p43*90.0)\/(p1*totrot28))*(integfac28*integfac28)\"\n\"spw29=plw1\/((p43*90.0)\/(p1*totrot29))*((p43*90.0)\/(p1*totrot29))*(integfac29*integfac29)\"\n\"spoal28=1\"\n\"spoal29=0\"\n# endif \/*CALC_SP*\/\n\n\n\"d0=3u\"\n\"d10=3u\"\n\"d29=3u\"\n\"d30=d23-p43-4u-p21*4\/PI\"\n\n\"in0=inf1\/2\"\n\"in10=inf2\/2\"\n\n\"FACTOR2=d30*10000000*2\/td2\"\n\"INCR2=FACTOR2\/10000000\"\n\n\"if ( INCR2 > in10 ) { in30 = in10; } else { in30 = INCR2; }\"\n\"if ( INCR2 > in10 ) { in29 = 0; } else { in29=in10-INCR2; }\"\n\n\n\"TAU=larger(p14,p44)\"\n\n\"DELTA=d0*2+larger(TAU,p56)-TAU\"\n\"DELTA1=d26-p29-d16-p41*cnst41-larger(p42,p56)\/2\"\n\"DELTA2=d23-d26-p44-p16-d16-p14-d29\"\n\"DELTA3=d26-p19-d16-p42\/2\"\n\"DELTA4=d26-p29-d16-p43*cnst43-larger(p42,p56)\/2\"\n\"DELTA5=p16+d16+de+8u\" \n\"DELTA6=d23-larger(p42,p57)\/2\"\n\"DELTA7=d23-larger(p42,p57)\/2-p44-d26\"\n\"DELTA8=d26-p14-d10\"\n\"DELTA9=d22-p14-4u\"\n\n\n\"spoff2=0\"\n\"spoff3=0\"\n\"spoff5=bf2*((cnst22-cnst21)\/1000000)\"\n\"spoff7=bf2*((cnst21-cnst23)\/1000000)\"\n\"spoff8=0\"\n\n\"spoff25=bf1*(cnst54\/1000000)-o1\"\n\"spoff26=bf1*(cnst54\/1000000)-o1\"\n\"spoff27=bf1*(cnst54\/1000000)-o1\"\n\"spoff28=bf1*(cnst54\/1000000)-o1\"\n\"spoff29=bf1*(cnst54\/1000000)-o1\"\n\"spoff30=0\"\n\n; number of complex points\n\"l3=td1\/2\"\n\"l6=td2\/2\"\n\naqseq 312\n\n\n\"acqt0=0\"\nbaseopt_echo\n\n\n1 d11 ze\n d11 pl26:f3 \n2 d11 do:f3\n3 d1 fq=cnst21(bf ppm):f2\n 50u UNBLKGRAD\n\n (p41:sp25 ph1)\n p29:gp3\n d16\n DELTA1\n (center (p42:sp26 ph1) (p56:sp39 ph1):f3 )\n DELTA1\n p29:gp3\n d16\n (p41:sp27 ph2):f1 \n\n p16:gp4\n d16 pl3:f3\n\n (p21 ph1):f3\n DELTA6\n (center (p14:sp3 ph1):f2 (p57:sp40 ph1):f3 )\n DELTA7\n (p44:sp30 ph1)\n d26 pl3:f3\n (p21 ph1):f3\n (p44:sp30 ph1)\n\n p16:gp5\n d16\n\n (p13:sp2 ph3):f2\n 4u\n (p14:sp5 ph1):f2\n DELTA9\n (p14:sp3 ph1):f2\n 4u\n (p14:sp5 ph1):f2\n DELTA9\n (p13:sp8 ph2):f2\n\n 4u\n 30u fq=cnst23(bf ppm):f2\n\n (p13:sp2 ph4):f2\n d28\n (p14:sp3 ph1):f2\n d28\n (p13:sp8 ph2):f2\n d0\n (center (p44:sp30 ph1) (p14:sp7 ph1):f2 (p56:sp39 ph7):f3 )\n d0\n 4u\n (p14:sp3 ph1):f2\n DELTA\n (center (p44:sp30 ph1) (p14:sp7 ph1):f2 )\n 4u\n (p13:sp2 ph9):f2\n d28\n (p14:sp3 ph1):f2\n d28\n (p13:sp8 ph10):f2\n\n 4u\n 30u fq=cnst21(bf ppm):f2\n\n (p13:sp2 ph2):f2\n DELTA9\n (p14:sp5 ph1):f2\n 4u\n (p14:sp3 ph1):f2\n DELTA9\n (p14:sp5 ph1):f2\n 4u\n (p13:sp8 ph1):f2\n\n p16:gp6\n d16 pl3:f3\n\n (p44:sp30 ph1)\n (p21 ph8):f3\n 2u\n (p56:sp39 ph1):f3\n d10\n (p14:sp5 ph1):f2\n DELTA8\n (p44:sp30 ph1)\n DELTA2\n p16:gp1*EA\n d16 \n (p14:sp3 ph1):f2 \n d29\n (p56:sp39 ph7):f3\n d30\n 2u pl3:f3\n (p43:sp28 ph1) \n (p21 ph5):f3\n p19:gp7\n d16\n DELTA3\n (center (p42:sp26 ph1) (p57:sp40 ph1):f3 )\n DELTA3\n p19:gp7\n d16 pl3:f3\n (p21 ph6):f3\n\n (p43:sp29 ph2)\n p29:gp8\n d16\n DELTA4\n (center (p42:sp26 ph1) (p56:sp39 ph1):f3 )\n DELTA4\n p29:gp8\n d16\n (p43:sp28 ph1)\n DELTA5\n (p42:sp26 ph1)\n 4u\n p16:gp2\n d16 pl26:f3\n 4u BLKGRAD\n go=2 ph31 cpd3:f3 \n\n; begin NUWS bit \n if \"dsFlag==0\" goto 10\n zd\n \"dsFlag=0\"\n10 4u\n\n; repeat acquisition block according to schedule in vclist\n lo to 2 times c\n\n; save data, reset scan counter\n 4u do:f3\n d11 wr #0 if #0 zd \n\n; 13C looping\n 4u dp9 dp10\n lo to 3 times 2\n 4u id0 ip9*2\n lo to 3 times l3\n\n; 15N looping (and NUWS incrementation)\n 4u ivc\n 4u rp9 rp10 rd0\n 4u igrad EA ip6*2\n lo to 3 times 2\n 4u id10 id29 dd30 ip8*2 ip31*2\n lo to 3 times l6\n\n; d11 do:f3 mc #0 to 2 \n; F1PH(calph(ph9, -90) & calph(ph10, -90), caldel(d0, +in0) & calph(ph9, +180)) \n; F2EA(calgrad(EA) & calph(ph6, +180), caldel(d10, +in10) & caldel(d29, +in29) & caldel(d30, -in30) & calph(ph8, +180) & calph(ph31, +180))\n; TAU\nexit\n\n\nph1=0\nph2=1 \nph3=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph4=0\nph5=0 0 2 2\nph6=1 1 3 3\nph7=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph8=0\nph9=3 1\nph10=0 2 0 2 2 0 2 0\nph31=0 2 2 0 2 0 0 2 2 0 0 2 0 2 2 0\n\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB low power decoupling\n;sp2: f2 channel - shaped pulse 90 degree (on resonance)\n;sp3: f2 channel - shaped pulse 180 degree (on resonance)\n;sp5: f2 channel - shaped pulse 180 degree (Ca off resonance)\n;sp7: f2 channel - shaped pulse 180 degree (C=O off resonance)\n;sp8: f2 channel - shaped pulse 90 degree (on resonance)\n; for time reversed pulse\n;sp25: f1 channel - shaped pulse 90 degree (Pc9_4_90.1000)\n;sp26: f1 channel - shaped pulse 180 degree (Reburp.1000)\n;sp27: f1 channel - shaped pulse 90 degree (Pc9_4_90.1000)\n; for time reversed pulse\n;sp28: f1 channel - shaped pulse 90 degree (Eburp2.1000)\n;sp29: f1 channel - shaped pulse 90 degree (Eburp2tr.1000)\n; for time reversed pulse\n;sp30: f1 channel - shaped pulse 180 degree (Bip720,50,20.1)\n;sp39: f3 channel - shaped pulse 180 degree (Bip720,50,20.1)\n;sp40: f3 channel - shaped pulse 180 degree (Reburp.1000)\n;p13: f2 channel - 90 degree shaped pulse\n;p14: f2 channel - 180 degree shaped pulse\n;p16: homospoil\/gradient pulse [1 msec]\n;p19: gradient pulse 2 [500 usec]\n;p21: f3 channel - 90 degree high power pulse\n;p29: gradient pulse 3 [250 usec]\n;p41: f1 channel - 90 degree shaped pulse for excitation\n; Pc9_4_90.1000 (2.2ms at 600.13 MHz)\n;p42: f1 channel - 180 degree shaped pulse for refocussing\n; Reburp.1000 (1.4ms at 600.13 MHz)\n;p43: f1 channel - 90 degree shaped pulse for excitation\n; Eburp2.1000\/Eburp2tr.1000 (1.7ms at 600.13 MHz)\n;p44: f1 channel - 180 degree shaped pulse for refocussing\n; Bip720,50,20.1 (200us at 600.13 MHz)\n;p56: f3 channel - 180 degree shaped pulse for inversion\n; Bip720,50,20.1 (500us at 600.13 MHz)\n;p57: f3 channel - 180 degree shaped pulse for refocussing\n; Reburp.1000 (1.6ms at 600.13 MHz)\n;d0 : incremented delay (F1 in 3D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d10: incremented delay (F2 in 3D) [3 usec]\n;d11: delay for disk I\/O [30 msec]\n;d16: delay for homospoil\/gradient recovery\n;d22: 1\/(4J(COCa) [4.5 msec]\n;d23: 1\/(4J(NCO) [12 msec]\n;d26: 1\/(4J(NH) [2.7 msec]\n;d28: 1\/(4J(CaCb) [3.6 msec or 7.2 msec]\n;d29: incremented delay (F2 in 3D) [3 usec]\n;d30: decremented delay (F2 in 3D) = d23-p43-4u-p21*4\/PI\n;cnst21: CO chemical shift (offset, in ppm)\n;cnst22: Calpha chemical shift (offset, in ppm)\n;cnst23: Caliphatic chemical shift (offset, in ppm)\n;cnst41: compensation of chemical shift evolution during p41\n; Pc9_4_90.1000: 0.529\n;cnst43: compensation of chemical shift evolution during p43\n; Eburp2.1000: 0.5\n;cnst51: scaling factor for p41 to compensate for transition region\n; Pc9_4_90.1000: 1.172\n;cnst52: scaling factor for p42 to compensate for transition region\n; Reburp.1000: 1.426\n;cnst53: scaling factor for p43 to compensate for transition region\n; Eburp2.1000: 1.000\n;cnst54: H(N) chemical shift (offset, in ppm)\n;cnst55: H(N) bandwidth (in ppm)\n;o2p: Caliphatic chemical shift (cnst23)\n;inf1: 1\/SW(Cali) = 2 * DW(Cali)\n;inf2: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/(2 * SW(Cali)) = DW(Cali)\n;nd0: 2\n;in10: 1\/(2 * SW(N)) = DW(N)\n;nd10: 2\n;in29: = (1 - k2) * in10\n;in30: = k2 * in10\n;ns: 8 * n\n;ds: >= 16\n;aq: <= 50 msec\n;td1: number of experiments in F1\n;td2: number of experiments in F2\n;FnMODE: States-TPPI (or TPPI) in F1\n;FnMODE: echo-antiecho in F2\n;cpd3: decoupling according to sequence defined by cpdprg3: garp4.p62\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 80%\n;gpz2: 8.1%\n;gpz3: 11%\n;gpz4: 70%\n;gpz5: 40%\n;gpz6: 75%\n;gpz7: 29%\n;gpz8: 17%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.32\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n;gpnam6: SMSQ10.100\n;gpnam7: SMSQ10.50\n;gpnam8: SMSQ10.32\n\n\n\n ;preprocessor-flags-start\n;LABEL_CB: for Cb only start experiment with\n; option -DLABEL_CB (eda: ZGOPTNS)\n;CALC_SP: for calculation of all bandselective Proton pulses based on cnst54 and cnst55\n; option -DCALC_SP (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n\n;$Id: b_hncocacbgp3d.2,v 1.1.2.2 2015\/03\/12 17:07:07 ber Exp $\n","old_contents":";b_hncocacbgp3d.2\n;avance-version (15\/03\/12)\n;best-HN(CO)CACB\n;3D sequence with\n; inverse correlation for triple resonance using multiple\n; inept transfer steps\n;\n; F1(H) -> F3(N) -> F2(C=O) -> F2(Ca -> Cb,t1)\n; -> F2(C=O) -> F3(N,t2) -> F1(H,t3)\n;\n;on\/off resonance Ca and C=O pulses using shaped pulse\n;using shaped pulses for inversion and refocussing on f3\n;phase sensitive (t1)\n;phase sensitive using Echo\/Antiecho (t2)\n;using semi constant time in t2\n;(use parameterset B_HNCOCACBGP3D)\n;\n;P. Schanda, H. v. Melckebeke & B. Brutscher, \n; J. Am. Chem. Soc. 128, 9042-9043 (2006)\n;E. Lescop, P. Schanda & B. Brutscher, \n; J. Magn. Reson. 187 163-169 (2007)\n;(S. Grzesiek & A. Bax, J. Magn. Reson. 96, 432 - 440 (1992))\n;(J. Schleucher, M. Sattler & C. Griesinger, \n; Angew. Chem. Int. Ed. 32, 1489-1491 (1993))\n;(L.E. Kay, G.Y. Xu & T. Yamazaki, J. Magn. Reson. A109, \n; 129-133 (1994))\n;\n;$CLASS=HighRes\n;$DIM=3D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"d11=30m\"\n\n\"d22=4.5m\"\n\"d23=12m\"\n\"d26=2.7m\"\n\n# ifdef LABEL_CB\n\"d28=7.2m\"\n# else\n\"d28=3.6m\"\n# endif \/*LABEL_CB*\/\n\n\"p29=250u\"\n\n\n# ifdef CALC_SP\n\"p41=(bwfac25\/(cnst55*cnst51*bf1))*1000000\"\n\"spw25=plw1\/((p41*90.0)\/(p1*totrot25))*((p41*90.0)\/(p1*totrot25))*(integfac25*integfac25)\"\n\"spw27=plw1\/((p41*90.0)\/(p1*totrot27))*((p41*90.0)\/(p1*totrot27))*(integfac27*integfac27)\"\n\"spoal25=1\"\n\"spoal27=0\"\n\n\"p42=(bwfac26\/(cnst55*cnst52*bf1))*1000000\"\n\"spw26=plw1\/((p42*90.0)\/(p1*totrot26))*((p42*90.0)\/(p1*totrot26))*(integfac26*integfac26)\"\n\"spoal26=0.5\"\n\n\"p43=(bwfac28\/(cnst55*cnst53*bf1))*1000000\"\n\"spw28=plw1\/((p43*90.0)\/(p1*totrot28))*((p43*90.0)\/(p1*totrot28))*(integfac28*integfac28)\"\n\"spw29=plw1\/((p43*90.0)\/(p1*totrot29))*((p43*90.0)\/(p1*totrot29))*(integfac29*integfac29)\"\n\"spoal28=1\"\n\"spoal29=0\"\n# endif \/*CALC_SP*\/\n\n\n\"d0=3u\"\n\"d10=3u\"\n\"d29=3u\"\n\"d30=d23-p43-4u-p21*4\/PI\"\n\n\"in0=inf1\/2\"\n\"in10=inf2\/2\"\n\n\"FACTOR2=d30*10000000*2\/td2\"\n\"INCR2=FACTOR2\/10000000\"\n\n\"if ( INCR2 > in10 ) { in30 = in10; } else { in30 = INCR2; }\"\n\"if ( INCR2 > in10 ) { in29 = 0; } else { in29=in10-INCR2; }\"\n\n\n\"TAU=larger(p14,p44)\"\n\n\"DELTA=d0*2+larger(TAU,p56)-TAU\"\n\"DELTA1=d26-p29-d16-p41*cnst41-larger(p42,p56)\/2\"\n\"DELTA2=d23-d26-p44-p16-d16-p14-d29\"\n\"DELTA3=d26-p19-d16-p42\/2\"\n\"DELTA4=d26-p29-d16-p43*cnst43-larger(p42,p56)\/2\"\n\"DELTA5=p16+d16+de+8u\" \n\"DELTA6=d23-larger(p42,p57)\/2\"\n\"DELTA7=d23-larger(p42,p57)\/2-p44-d26\"\n\"DELTA8=d26-p14-d10\"\n\"DELTA9=d22-p14-4u\"\n\n\n\"spoff2=0\"\n\"spoff3=0\"\n\"spoff5=bf2*((cnst22-cnst21)\/1000000)\"\n\"spoff7=bf2*((cnst21-cnst23)\/1000000)\"\n\"spoff8=0\"\n\n\"spoff25=bf1*(cnst54\/1000000)-o1\"\n\"spoff26=bf1*(cnst54\/1000000)-o1\"\n\"spoff27=bf1*(cnst54\/1000000)-o1\"\n\"spoff28=bf1*(cnst54\/1000000)-o1\"\n\"spoff29=bf1*(cnst54\/1000000)-o1\"\n\"spoff30=0\"\n\n\naqseq 321\n\n\n\"acqt0=0\"\nbaseopt_echo\n\n\n1 d11 ze\n d11 pl26:f3 \n2 d11 do:f3\n3 d1 fq=cnst21(bf ppm):f2\n 50u UNBLKGRAD\n\n (p41:sp25 ph1)\n p29:gp3\n d16\n DELTA1\n (center (p42:sp26 ph1) (p56:sp39 ph1):f3 )\n DELTA1\n p29:gp3\n d16\n (p41:sp27 ph2):f1 \n\n p16:gp4\n d16 pl3:f3\n\n (p21 ph1):f3\n DELTA6\n (center (p14:sp3 ph1):f2 (p57:sp40 ph1):f3 )\n DELTA7\n (p44:sp30 ph1)\n d26 pl3:f3\n (p21 ph1):f3\n (p44:sp30 ph1)\n\n p16:gp5\n d16\n\n (p13:sp2 ph3):f2\n 4u\n (p14:sp5 ph1):f2\n DELTA9\n (p14:sp3 ph1):f2\n 4u\n (p14:sp5 ph1):f2\n DELTA9\n (p13:sp8 ph2):f2\n\n 4u\n 30u fq=cnst23(bf ppm):f2\n\n (p13:sp2 ph4):f2\n d28\n (p14:sp3 ph1):f2\n d28\n (p13:sp8 ph2):f2\n d0\n (center (p44:sp30 ph1) (p14:sp7 ph1):f2 (p56:sp39 ph7):f3 )\n d0\n 4u\n (p14:sp3 ph1):f2\n DELTA\n (center (p44:sp30 ph1) (p14:sp7 ph1):f2 )\n 4u\n (p13:sp2 ph9):f2\n d28\n (p14:sp3 ph1):f2\n d28\n (p13:sp8 ph10):f2\n\n 4u\n 30u fq=cnst21(bf ppm):f2\n\n (p13:sp2 ph2):f2\n DELTA9\n (p14:sp5 ph1):f2\n 4u\n (p14:sp3 ph1):f2\n DELTA9\n (p14:sp5 ph1):f2\n 4u\n (p13:sp8 ph1):f2\n\n p16:gp6\n d16 pl3:f3\n\n (p44:sp30 ph1)\n (p21 ph8):f3\n 2u\n (p56:sp39 ph1):f3\n d10\n (p14:sp5 ph1):f2\n DELTA8\n (p44:sp30 ph1)\n DELTA2\n p16:gp1*EA\n d16 \n (p14:sp3 ph1):f2 \n d29\n (p56:sp39 ph7):f3\n d30\n 2u pl3:f3\n (p43:sp28 ph1) \n (p21 ph5):f3\n p19:gp7\n d16\n DELTA3\n (center (p42:sp26 ph1) (p57:sp40 ph1):f3 )\n DELTA3\n p19:gp7\n d16 pl3:f3\n (p21 ph6):f3\n\n (p43:sp29 ph2)\n p29:gp8\n d16\n DELTA4\n (center (p42:sp26 ph1) (p56:sp39 ph1):f3 )\n DELTA4\n p29:gp8\n d16\n (p43:sp28 ph1)\n DELTA5\n (p42:sp26 ph1)\n 4u\n p16:gp2\n d16 pl26:f3\n 4u BLKGRAD\n go=2 ph31 cpd3:f3 \n d11 do:f3 mc #0 to 2 \n F1PH(calph(ph9, -90) & calph(ph10, -90), caldel(d0, +in0) & calph(ph9, +180)) \n F2EA(calgrad(EA) & calph(ph6, +180), caldel(d10, +in10) & caldel(d29, +in29) & caldel(d30, -in30) & calph(ph8, +180) & calph(ph31, +180))\n TAU\nexit\n\n\nph1=0\nph2=1 \nph3=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph4=0\nph5=0 0 2 2\nph6=1 1 3 3\nph7=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph8=0\nph9=3 1\nph10=0 2 0 2 2 0 2 0\nph31=0 2 2 0 2 0 0 2 2 0 0 2 0 2 2 0\n\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB low power decoupling\n;sp2: f2 channel - shaped pulse 90 degree (on resonance)\n;sp3: f2 channel - shaped pulse 180 degree (on resonance)\n;sp5: f2 channel - shaped pulse 180 degree (Ca off resonance)\n;sp7: f2 channel - shaped pulse 180 degree (C=O off resonance)\n;sp8: f2 channel - shaped pulse 90 degree (on resonance)\n; for time reversed pulse\n;sp25: f1 channel - shaped pulse 90 degree (Pc9_4_90.1000)\n;sp26: f1 channel - shaped pulse 180 degree (Reburp.1000)\n;sp27: f1 channel - shaped pulse 90 degree (Pc9_4_90.1000)\n; for time reversed pulse\n;sp28: f1 channel - shaped pulse 90 degree (Eburp2.1000)\n;sp29: f1 channel - shaped pulse 90 degree (Eburp2tr.1000)\n; for time reversed pulse\n;sp30: f1 channel - shaped pulse 180 degree (Bip720,50,20.1)\n;sp39: f3 channel - shaped pulse 180 degree (Bip720,50,20.1)\n;sp40: f3 channel - shaped pulse 180 degree (Reburp.1000)\n;p13: f2 channel - 90 degree shaped pulse\n;p14: f2 channel - 180 degree shaped pulse\n;p16: homospoil\/gradient pulse [1 msec]\n;p19: gradient pulse 2 [500 usec]\n;p21: f3 channel - 90 degree high power pulse\n;p29: gradient pulse 3 [250 usec]\n;p41: f1 channel - 90 degree shaped pulse for excitation\n; Pc9_4_90.1000 (2.2ms at 600.13 MHz)\n;p42: f1 channel - 180 degree shaped pulse for refocussing\n; Reburp.1000 (1.4ms at 600.13 MHz)\n;p43: f1 channel - 90 degree shaped pulse for excitation\n; Eburp2.1000\/Eburp2tr.1000 (1.7ms at 600.13 MHz)\n;p44: f1 channel - 180 degree shaped pulse for refocussing\n; Bip720,50,20.1 (200us at 600.13 MHz)\n;p56: f3 channel - 180 degree shaped pulse for inversion\n; Bip720,50,20.1 (500us at 600.13 MHz)\n;p57: f3 channel - 180 degree shaped pulse for refocussing\n; Reburp.1000 (1.6ms at 600.13 MHz)\n;d0 : incremented delay (F1 in 3D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d10: incremented delay (F2 in 3D) [3 usec]\n;d11: delay for disk I\/O [30 msec]\n;d16: delay for homospoil\/gradient recovery\n;d22: 1\/(4J(COCa) [4.5 msec]\n;d23: 1\/(4J(NCO) [12 msec]\n;d26: 1\/(4J(NH) [2.7 msec]\n;d28: 1\/(4J(CaCb) [3.6 msec or 7.2 msec]\n;d29: incremented delay (F2 in 3D) [3 usec]\n;d30: decremented delay (F2 in 3D) = d23-p43-4u-p21*4\/PI\n;cnst21: CO chemical shift (offset, in ppm)\n;cnst22: Calpha chemical shift (offset, in ppm)\n;cnst23: Caliphatic chemical shift (offset, in ppm)\n;cnst41: compensation of chemical shift evolution during p41\n; Pc9_4_90.1000: 0.529\n;cnst43: compensation of chemical shift evolution during p43\n; Eburp2.1000: 0.5\n;cnst51: scaling factor for p41 to compensate for transition region\n; Pc9_4_90.1000: 1.172\n;cnst52: scaling factor for p42 to compensate for transition region\n; Reburp.1000: 1.426\n;cnst53: scaling factor for p43 to compensate for transition region\n; Eburp2.1000: 1.000\n;cnst54: H(N) chemical shift (offset, in ppm)\n;cnst55: H(N) bandwidth (in ppm)\n;o2p: Caliphatic chemical shift (cnst23)\n;inf1: 1\/SW(Cali) = 2 * DW(Cali)\n;inf2: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/(2 * SW(Cali)) = DW(Cali)\n;nd0: 2\n;in10: 1\/(2 * SW(N)) = DW(N)\n;nd10: 2\n;in29: = (1 - k2) * in10\n;in30: = k2 * in10\n;ns: 8 * n\n;ds: >= 16\n;aq: <= 50 msec\n;td1: number of experiments in F1\n;td2: number of experiments in F2\n;FnMODE: States-TPPI (or TPPI) in F1\n;FnMODE: echo-antiecho in F2\n;cpd3: decoupling according to sequence defined by cpdprg3: garp4.p62\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 80%\n;gpz2: 8.1%\n;gpz3: 11%\n;gpz4: 70%\n;gpz5: 40%\n;gpz6: 75%\n;gpz7: 29%\n;gpz8: 17%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.32\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n;gpnam6: SMSQ10.100\n;gpnam7: SMSQ10.50\n;gpnam8: SMSQ10.32\n\n\n\n ;preprocessor-flags-start\n;LABEL_CB: for Cb only start experiment with\n; option -DLABEL_CB (eda: ZGOPTNS)\n;CALC_SP: for calculation of all bandselective Proton pulses based on cnst54 and cnst55\n; option -DCALC_SP (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n\n;$Id: b_hncocacbgp3d.2,v 1.1.2.2 2015\/03\/12 17:07:07 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"66c948691beda1957448ad9ee8658d610aa397f2","subject":"fixing power levels","message":"fixing power levels\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"zg_doublesolventsuppression.cw","new_file":"zg_doublesolventsuppression.cw","new_contents":";zg with two selective flipdowns for solvent suppression\n;avance-version (12\/01\/11)\n;1D sequence\n;\n;$CLASS=HighRes\n;$DIM=1D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n;$RECOMMEND=y\n\n\n#include \n#include \n\n\n\"acqt0=-p1*2\/3.1416\"\n\n\n1 ze\n2 30m\n 4u BLKGRAD\n d1\n 20u UNBLKGRAD\n\n(p11:sp11):f1\n4u\np16:gp1\nd16\n\n(p12:sp12):f1\n4u\np16:gp2\nd16\n4u BLKGRAD\n4u pl1:f1\n\n p1 ph1\n go=2 ph31\n 30m mc #0 to 2 F0(zd)\nexit\n\n\nph1=0 2 2 0 1 3 3 1\nph31=0 2 2 0 1 3 3 1\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;p1 : f1 channel - 90 degree high power pulse\n;d1 : relaxation delay; 1-5 * T1\n;ns: 1 * n, total number of scans: NS * TD0\n\n\n\n;$Id: zg30,v 1.12 2012\/01\/31 17:49:31 ber Exp $\n","old_contents":";zg with two selective flipdowns for solvent suppression\n;avance-version (12\/01\/11)\n;1D sequence\n;\n;$CLASS=HighRes\n;$DIM=1D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n;$RECOMMEND=y\n\n\n#include \n#include \n\n\n\"acqt0=-p1*2\/3.1416\"\n\n\n1 ze\n2 30m\n 4u BLKGRAD\n d1\n 20u UNBLKGRAD\n\n(p11:sp11):f1\n4u\np16:gp1\nd16\n\n(p12:sp12):f1\n4u\np16:gp2\nd16\n4u BLKGRAD\n\n p1 ph1\n go=2 ph31\n 30m mc #0 to 2 F0(zd)\nexit\n\n\nph1=0 2 2 0 1 3 3 1\nph31=0 2 2 0 1 3 3 1\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;p1 : f1 channel - 90 degree high power pulse\n;d1 : relaxation delay; 1-5 * T1\n;ns: 1 * n, total number of scans: NS * TD0\n\n\n\n;$Id: zg30,v 1.12 2012\/01\/31 17:49:31 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"c180b5880b08afbd27ef5c6a7ca077a84efed0c8","subject":"testing hmqc_CH3_1Hcsa.cw","message":"testing hmqc_CH3_1Hcsa.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hmqc_CH3_1Hcsa.cw","new_file":"hmqc_CH3_1Hcsa.cw","new_contents":";IPAP HMQC for measurement of 1H CSA via 1H CSA\/1H-13C DD CCR\n; set td1 = 2*number of relaxation time points\n;Chris Waudby, July 2020\n;\n;avance-version (07\/04\/04)\n;HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;A. Bax, R.H. Griffey & B.L. Hawkins, J. Magn. Reson. 55, 301 (1983)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d3=1s\/(cnst2*8)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf2\/2\"\n\"d0=in0\/2-0.63662*p3-2*p1\"\n\n\n; loop counter for IPAP\n\"l1=0\"\n\ndefine delay vdmin\n\"vdmin=2*(p2+4u+p17+d16)\"\n\n\"acqt0=0\"\nbaseopt_echo\n\naqseq 312\n\n1 ze \n vdmin\n d11 pl1:f1 pl2:f2\n2 d11 \n\n 20u\n \"TAU1=vd*0.25-4u-p17-d16-p3\"\n \"TAU2=vd*0.25-p3-p1\"\n \"TAU3=vd*0.25-p1-4u-p17-d16-p3\"\n \"TAU4=vd*0.25-p3\"\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n# endif \/*OFFRES_PRESAT*\/\n\n ; relaxation period\n d12 pl9:f1\n d1 cw:f1 ph29\n d13 do:f1\n d12 pl1:f1 pl2:f2\n 30u fq=0:f1\n 50u UNBLKGRAD\n\n (p3 ph1):f2 ; crush eq'm 13C magnetisation\n d13\n p16:gp1\n d16\n\n ; start main sequence\n (p1 ph1):f1 ; INEPT\n \"DELTA1=d2-p16-d16+0.6366*p1\"\n DELTA1\n p16:gp2\n d16\n\n ; purge element\n (p3 ph11):f2\n \"DELTA=d3-p17-d16-larger(p1,p3)\"\n DELTA\n p17:gp3\n d16\n (center (p2 ph1):f1 (p4 ph1):f2 )\n DELTA\n p17:gp3\n d16\n (p3 ph12):f2 \n\n ; t1 evolution\n d0\n (p1 ph13):f1\n (p2 ph14):f1\n (p1 ph13):f1\n d0\n (p3 ph15):f2\n\n ; relaxation period\n \"TAU=vd*0.5-p17-d16-p2-4u\"\n TAU\n 4u\n p17:gp4\n d16\n (p1 ph1):f1\n (p2 ph2):f1\n (p1 ph1):f1\n 4u\n p17:gp4\n d16\n TAU\n \n\n ; IPAP back-transfer\n if \"l1 % 2 == 0\" {\n ; IP\n \"DELTA2=d2*0.5-p16-d16-p3\"\n p16:gp2\n d16\n DELTA2\n p4:f2 ph1\n \"DELTA3=d2*0.5-p3-4u\"\n DELTA3\n 4u BLKGRAD\n } else {\n ; AP\n \"DELTA2=d2-p16-d16-p3-4u\"\n p16:gp2\n d16\n DELTA2\n p3:f2 ph1\n 4u BLKGRAD\n }\n\n ; acquisition\n go=2 ph31\n d11 mc #0 to 2\n F1I(iu1, 2)\n F1QF(ivd)\n F2PH(ip15, id0)\n\n 4u BLKGRAD\nexit \n \n\nph1= 0 \nph2= 1 \nph11=0 2\nph12=1 1 1 1 3 3 3 3\nph13=0 0 1 1 2 2 3 3\nph14=1 1 2 2 3 3 0 0\nph15=0\nph29=0\nph31=0 2 2 0\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p17: gradient pulse [300 usec]\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d3 : 1\/(8J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;NS: 8 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 7%\n;gpz3: -40%\n;gpz4: 29%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.32\n;gpnam4: SMSQ10.32\n ;preprocessor-flags-start\n;SINGLEDWELL: for initial sampling delay of one dwell-time with \n;\t option -DSINGLEDWELL (eda: ZGOPTNS)\n;OFFRES_PRESAT: for off-resonance presaturation, set cnst21=o1(water)\n;\t option -DOFFRES_PRESAT (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n;$Id: hmqcphpr,v 1.4 2007\/04\/11 13:34:30 ber Exp $\n","old_contents":";IPAP HMQC for measurement of 1H CSA via 1H CSA\/1H-13C DD CCR\n; set td1 = 2*number of relaxation time points\n;Chris Waudby, July 2020\n;\n;avance-version (07\/04\/04)\n;HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;A. Bax, R.H. Griffey & B.L. Hawkins, J. Magn. Reson. 55, 301 (1983)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d3=1s\/(cnst2*8)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf2\/2\"\n\"d0=in0\/2-0.63662*p3-2*p1\"\n\n\n; loop counter for IPAP\n\"l1=0\"\n\ndefine delay vdmin\n\"vdmin=2*(p2+4u+p17+d16)\"\n\n\"acqt0=0\"\nbaseopt_echo\n\naqseq 312\n\n1 ze \n vdmin\n d11 ph1:f1 pl3:f2\n2 d11 \n\n 20u\n \"TAU1=vd*0.25-4u-p17-d16-p3\"\n \"TAU2=vd*0.25-p3-p1\"\n \"TAU3=vd*0.25-p1-4u-p17-d16-p3\"\n \"TAU4=vd*0.25-p3\"\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n# endif \/*OFFRES_PRESAT*\/\n\n ; relaxation period\n d12 pl9:f1\n d1 cw:f1 ph29\n d13 do:f1\n d12 pl1:f1 pl2:f2\n 30u fq=0:f1\n 50u UNBLKGRAD\n\n (p3 ph1):f2 ; crush eq'm 13C magnetisation\n d13\n p16:gp1\n d16\n\n ; start main sequence\n (p1 ph1):f1 ; INEPT\n \"DELTA1=d2-p16-d16+0.6366*p1\"\n DELTA1\n p16:gp2\n d16\n\n ; purge element\n (p3 ph11):f2\n \"DELTA=d3-p17-d16-larger(p1,p3)\"\n DELTA\n p17:gp3\n d16\n (center (p2 ph1):f1 (p4 ph1):f2 )\n DELTA\n p17:gp3\n d16\n (p3 ph12):f2 \n\n ; t1 evolution\n d0\n (p1 ph13):f1\n (p2 ph14):f1\n (p1 ph13):f1\n d0\n (p3 ph15):f2\n\n ; relaxation period\n \"TAU=vd*0.5-p17-d16-p2-4u\"\n TAU\n 4u\n p17:gp4\n d16\n (p1 ph1):f1\n (p2 ph2):f1\n (p1 ph1):f1\n 4u\n p17:gp4\n d16\n TAU\n \n\n ; IPAP back-transfer\n if \"l1 % 2 == 0\" {\n ; IP\n \"DELTA2=d2*0.5-p16-d16-p3\"\n p16:gp2\n d16\n DELTA2\n p4:f2 ph1\n \"DELTA3=d2*0.5-p3-4u\"\n DELTA3\n 4u BLKGRAD\n } else {\n ; AP\n \"DELTA2=d2-p16-d16-p3-4u\"\n p16:gp2\n d16\n DELTA2\n p3:f2 ph1\n 4u BLKGRAD\n }\n\n ; acquisition\n go=2 ph31\n d11 mc #0 to 2\n F1I(iu1, 2)\n F1QF(ivd)\n F2PH(ip15, id0)\n\n 4u BLKGRAD\nexit \n \n\nph1= 0 \nph2= 1 \nph11=0 2\nph12=1 1 1 1 3 3 3 3\nph13=0 0 1 1 2 2 3 3\nph14=1 1 2 2 3 3 0 0\nph15=0\nph29=0\nph31=0 2 2 0\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p17: gradient pulse [300 usec]\n;p22 : f3 channel - 180 degree high power pulse\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d3 : 1\/(8J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;NS: 8 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 7%\n;gpz3: -40%\n;gpz4: 29%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.32\n;gpnam4: SMSQ10.32\n ;preprocessor-flags-start\n;SINGLEDWELL: for initial sampling delay of one dwell-time with \n;\t option -DSINGLEDWELL (eda: ZGOPTNS)\n;OFFRES_PRESAT: for off-resonance presaturation, set cnst21=o1(water)\n;\t option -DOFFRES_PRESAT (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n;$Id: hmqcphpr,v 1.4 2007\/04\/11 13:34:30 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"fbe26693f55412f40e884e84cf59663f057b0d3f","subject":"correcting project_ste sequence","message":"correcting project_ste sequence\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"project_ste.cw","new_file":"project_ste.cw","new_contents":"; project_ste.cw\n; PROJECT-STE T2-D correlation sequence\n;\n; based on J.A. Aguilar, M. Nilsson, G. Bodenhausen and G. Morris\n; Chem. Commun. (2012) 48 811-813\n;\n; run as pseudo-3D\n; with presaturation\n;\n; Chris Waudby\n; July 2018\n\n#include \n#include \n#include \n\nprosol relations=\n\n;define list diff=\ndefine list diff={0.089 0.096 0.121 0.164 0.214 0.271 0.332 0.396 0.463 0.532 0.604 0.675 0.750 0.827 0.904 0.982}\n;define list ncyc = {0 1 2 4 6 8 10 13 16 19 22 26 29 33 37 41}\ndefine list ncyc = {0 41 1 37 2 33 4 29 6 26 8 22 10 19 13 16}\n\n\"p2=p1*2\"\n\"d2=250u\"\n\"d3=4*d2\" ; T2 time per loop\n\"d12=20u\"\n\"DELTA1=d2-p1\"\n\"DELTA2=d2-1.5*p1\"\n\"TAU=d20-p30*2-p19-d16*3-p11-p1*4-8u\"\n\"acqt0=-0.6366*p1\"\n\n; acquisition order = D then T2\naqseq 321\n\n1 ze\n2 30m pl9:f1\n d1 cw:f1 ph29\n 4u do:f1\n d12 pl1:f1 UNBLKGRAD\n\n ; start PROJECT echos\n p1 ph11\n\n3 DELTA1\n p2 ph2\n DELTA2\n p1 ph12\n DELTA2\n p2 ph2\n DELTA1\n lo to 3 times ncyc\n\n ; STE encoding\n p30:gp6*diff\n d16\n p2 ph14\n p30:gp6*-1*diff\n d16\n p1 ph15\n\n ; diffusion delay\n 4u\n p19:gp7\n d16 ;pl9:f1\n TAU ;cw:f1 ph1\n 4u ;do:f1\n\n ; water flip-down and STE decoding\n (p11:sp1 ph23:r)\n 4u pl1:f1\n p1 ph13\n p30:gp6*diff\n d16\n p2 ph1\n p30:gp6*-1*diff\n d16\n 4u BLKGRAD\n\n ; acquisition\n go=2 ph31\n 30m mc #0 to 2\n F2QF(igrad diff)\n F1QF(ncyc.inc)\nexit\n\nph1 =0\nph2 =1\nph11=0 2\nph12=1 1 3 3\nph13=0 0 0 0 3 3 3 3 2 2 2 2 1 1 1 1\nph23=2 2 2 2 1 1 1 1 0 0 0 0 3 3 3 3\nph14=0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\n 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2\nph15=0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 \n 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 \nph29=0\nph31=0 2 0 2 1 3 1 3 2 0 2 0 3 1 3 1\n 0 2 0 2 1 3 1 3 2 0 2 0 3 1 3 1\n 2 0 2 0 3 1 3 1 0 2 0 2 1 3 1 3\n 2 0 2 0 3 1 3 1 0 2 0 2 1 3 1 3\n\n;pl1: f1 channel - power level for pulse (default)\n;pl9: f1 channel - power level for presaturation\n;p1 : f1 channel - 90 degree excitation pulse\n;p2 : f1 channel - 180 degree refocusing pulse\n;p19: gradient pulse 2 (spoil gradient)\n;p30: gradient pulse (little DELTA * 0.5) [2.75ms]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : tau (T2 time = 4*d2*vc)\n;d3 : total T2 time per loop\n;d12: delay for power switching [20 usec]\n;d16: delay for gradient recovery\n;d20: diffusion time (big DELTA)\n;ds : 16 \n;ns : 32*n\n\n;for z-only gradients:\n;gpz6: 100%\n;gpz7: -17.13% (spoil)\n\n;use gradient files: \n;gpnam6: SMSQ10.100\n;gpnam7: SINE.100\n\n;use AU-program dosy to calculate gradient-file Difframp\n\n","old_contents":"; project_ste.cw\n; PROJECT-STE T2-D correlation sequence\n;\n; based on J.A. Aguilar, M. Nilsson, G. Bodenhausen and G. Morris\n; Chem. Commun. (2012) 48 811-813\n;\n; run as pseudo-3D\n; with presaturation\n;\n; Chris Waudby\n; July 2018\n\n#include \n#include \n#include \n\nprosol relations=\n\n;define list diff=\ndefine list diff={0.089 0.096 0.121 0.164 0.214 0.271 0.332 0.396 0.463 0.532 0.604 0.675 0.750 0.827 0.904 0.982}\n;define list ncyc = {0 1 2 4 6 8 10 13 16 19 22 26 29 33 37 41}\ndefine list ncyc = {0 41 1 37 2 33 4 29 6 26 8 22 10 19 13 16}\n\n\"p2=p1*2\"\n\"d2=250u\"\n\"d3=4*d2\" ; T2 time per loop\n\"d12=20u\"\n\"DELTA1=d2-p1\"\n\"DELTA2=d2-1.5*p1\"\n\"TAU=d20-p30*2-p19-d16*3-p11-p1*4-8u\"\n\"acqt0=-0.6366*p1\"\n\n; acquisition order = D then T2\naqseq 321\n\n1 ze\n2 30m pl9:f1\n d1 cw:f1 ph29\n 4u do:f1\n d12 pl1:f1 UNBLKGRAD\n\n ; start PROJECT echos\n p1 ph11\n\n3 DELTA1\n p2 ph2\n DELTA2\n p1 ph12\n DELTA2\n p2 ph2\n DELTA1\n lo to 3 times ncyc\n\n ; STE encoding\n p30:gp6*diff\n d16\n p2 ph14\n p30:gp6*-1*diff\n d16\n p1 ph15\n\n ; diffusion delay\n 4u\n p19:gp7\n d16 pl9:f1\n TAU cw:f1 ph1\n 4u do:f1\n\n ; water flip-down and STE decoding\n (p11:sp1 ph23:r)\n 4u pl1:f1\n p1 ph13\n p30:gp6*diff\n d16\n p2 ph1\n p30:gp6*-1*diff\n d16\n 4u BLKGRAD\n\n ; acquisition\n go=2 ph31\n 30m mc #0 to 2\n F2QF(igrad diff)\n F1QF(ncyc.inc)\nexit\n\nph1 =0\nph2 =1\nph11=0 2\nph12=1 1 3 3\nph13=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph23=2 2 2 2 3 3 3 3 0 0 0 0 1 1 1 1\nph14={0}*16 {2}*16\nph15={0}*32 {2}*32\nph29=0\nph31={0 2 0 2 1 3 1 3 2 0 2 0 3 1 3 1}*2\n {2 0 2 0 3 1 3 1 0 2 0 2 1 3 1 3}*2\n\n;pl1: f1 channel - power level for pulse (default)\n;pl9: f1 channel - power level for presaturation\n;p1 : f1 channel - 90 degree excitation pulse\n;p2 : f1 channel - 180 degree refocusing pulse\n;p19: gradient pulse 2 (spoil gradient)\n;p30: gradient pulse (little DELTA * 0.5) [2.75ms]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : tau (T2 time = 4*d2*vc)\n;d3 : total T2 time per loop\n;d12: delay for power switching [20 usec]\n;d16: delay for gradient recovery\n;d20: diffusion time (big DELTA)\n;ds : 16 \n;ns : 32*n\n\n;for z-only gradients:\n;gpz6: 100%\n;gpz7: -17.13% (spoil)\n\n;use gradient files: \n;gpnam6: SMSQ10.100\n;gpnam7: SINE.100\n\n;use AU-program dosy to calculate gradient-file Difframp\n\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"e1600d329108d8d9f54b364f65244dffa2830e28","subject":"define cnst4=92Hz explicitly for ts3.5pl6","message":"define cnst4=92Hz explicitly for ts3.5pl6\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"sfhmqcf3gpph.cw","new_file":"sfhmqcf3gpph.cw","new_contents":";Added option for off-resonance presat (e.g. to suppress urea signal), 21\/6\/15\n;\n;With option for 1D (first row)\n;\n;sfhmqcf3gpph\n;avance-version (09\/11\/18)\n;SOFAST HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;P.Schanda and B. Brutscher, J. Am. Chem. Soc. 127, 8014 (2005)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\"cnst4=92\"\n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d21=1s\/(cnst4*2)\"\n\n\n\"in0=inf1\"\n\n# ifndef ONE_D\n\n\"d0=in0\/2-p21*4\/3.1415\"\n\n# endif \/*ONE_D*\/\n\n\n\"DELTA1=d21-p16-d16-p39*cnst39\"\n\"DELTA2=p39*cnst39-de-4u\"\n\"acqt0=de\"\n\n\n# ifdef OFFRES_PRESAT\n \"TAU=d1-10m-60u-d12*2-d13\"\n# else\n \"TAU=d1-10m\"\n# endif \/*OFFRES_PRESAT*\/\n\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\n\n1 ze \n d11 pl26:f3\n2 10m do:f3\n\n# ifdef OFFRES_PRESAT\n\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n TAU cw:f1 ph29\n d13 do:f1\n d12 pl1:f1\n 30u fq=0:f1\n\n# else\n\n TAU\n\n# endif \/*OFFRES_PRESAT*\/\n\n3 d12 pl3:f3\n 50u UNBLKGRAD\n\n p16:gp2\n d16\n\n (p39:sp23 ph1):f1\n p16:gp1\n d16\n\n# ifndef ONE_D\n\n# ifdef LABEL_CN\n (center (p40:sp24 ph2):f1 (p8:sp13 ph1):f2 (DELTA1 p21 ph3 d0 p21 ph4 DELTA1):f3 )\n# else\n (center (p40:sp24 ph2):f1 (DELTA1 p21 ph3 d0 p21 ph4 DELTA1):f3 )\n# endif \/*LABEL_CN*\/\n\n# else\n\n (center (p40:sp24 ph2):f1 (DELTA1 p21 ph3 6u p21 ph4 DELTA1):f3 )\n\n# endif \/*ONE_D*\/\n\n DELTA2\n p16:gp1\n d16 pl26:f3\n 4u BLKGRAD\n go=2 ph31 cpd3:f3 \n 10m do:f3 mc #0 to 2 \n F1PH(ip3, id0)\nexit \n \n\nph1=0 \nph2=0 \nph3=0 2\nph4=0 0 2 2 \nph29=0\nph31=0 2 2 0\n\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB decoupling (low power)\n;sp13: f2 channel - shaped pulse 180 degree (adiabatic)\n;sp23: f1 channel - shaped pulse 120 degree \n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n; (or Q5.1000 (90o) (2.0ms at 600.13 MHz) )\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) = in0\/2-p21*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(2J)NH\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n; Q5.1000: -0.07\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/ SW(N) = 2 * DW(N)\n;nd0: 1\n;NS: 2 * n\n;DS: 16\n;aq: <= 50 msec\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEC\n;cpd3: decoupling according to sequence defined by cpdprg3: garp4.p62\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n; use pulse of >= 350 usec\n\n\n;use gradient ratio:\tgp 1 : gp 2\n;\t\t\t 11 : 7\n\n\n;for z-only gradients:\n;gpz1: 11%\n;gpz2: 7%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with\n; option -DLABEL_CN (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n;$Id: sfhmqcf3gpph,v 1.1.2.8 2009\/11\/18 11:19:58 ber Exp $\n","old_contents":";Added option for off-resonance presat (e.g. to suppress urea signal), 21\/6\/15\n;\n;With option for 1D (first row)\n;\n;sfhmqcf3gpph\n;avance-version (09\/11\/18)\n;SOFAST HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;P.Schanda and B. Brutscher, J. Am. Chem. Soc. 127, 8014 (2005)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d21=1s\/(cnst4*2)\"\n\n\n\"in0=inf1\"\n\n# ifndef ONE_D\n\n\"d0=in0\/2-p21*4\/3.1415\"\n\n# endif \/*ONE_D*\/\n\n\n\"DELTA1=d21-p16-d16-p39*cnst39\"\n\"DELTA2=p39*cnst39-de-4u\"\n\"acqt0=de\"\n\n\n# ifdef OFFRES_PRESAT\n \"TAU=d1-10m-60u-d12*2-d13\"\n# else\n \"TAU=d1-10m\"\n# endif \/*OFFRES_PRESAT*\/\n\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\n\n1 ze \n d11 pl26:f3\n2 10m do:f3\n\n# ifdef OFFRES_PRESAT\n\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n TAU cw:f1 ph29\n d13 do:f1\n d12 pl1:f1\n 30u fq=0:f1\n\n# else\n\n TAU\n\n# endif \/*OFFRES_PRESAT*\/\n\n3 d12 pl3:f3\n 50u UNBLKGRAD\n\n p16:gp2\n d16\n\n (p39:sp23 ph1):f1\n p16:gp1\n d16\n\n# ifndef ONE_D\n\n# ifdef LABEL_CN\n (center (p40:sp24 ph2):f1 (p8:sp13 ph1):f2 (DELTA1 p21 ph3 d0 p21 ph4 DELTA1):f3 )\n# else\n (center (p40:sp24 ph2):f1 (DELTA1 p21 ph3 d0 p21 ph4 DELTA1):f3 )\n# endif \/*LABEL_CN*\/\n\n# else\n\n (center (p40:sp24 ph2):f1 (DELTA1 p21 ph3 6u p21 ph4 DELTA1):f3 )\n\n# endif \/*ONE_D*\/\n\n DELTA2\n p16:gp1\n d16 pl26:f3\n 4u BLKGRAD\n go=2 ph31 cpd3:f3 \n 10m do:f3 mc #0 to 2 \n F1PH(ip3, id0)\nexit \n \n\nph1=0 \nph2=0 \nph3=0 2\nph4=0 0 2 2 \nph29=0\nph31=0 2 2 0\n\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB decoupling (low power)\n;sp13: f2 channel - shaped pulse 180 degree (adiabatic)\n;sp23: f1 channel - shaped pulse 120 degree \n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n; (or Q5.1000 (90o) (2.0ms at 600.13 MHz) )\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) = in0\/2-p21*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(2J)NH\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n; Q5.1000: -0.07\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/ SW(N) = 2 * DW(N)\n;nd0: 1\n;NS: 2 * n\n;DS: 16\n;aq: <= 50 msec\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEC\n;cpd3: decoupling according to sequence defined by cpdprg3: garp4.p62\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n; use pulse of >= 350 usec\n\n\n;use gradient ratio:\tgp 1 : gp 2\n;\t\t\t 11 : 7\n\n\n;for z-only gradients:\n;gpz1: 11%\n;gpz2: 7%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with\n; option -DLABEL_CN (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n;$Id: sfhmqcf3gpph,v 1.1.2.8 2009\/11\/18 11:19:58 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"46984fd4eabeb774ed9e0297c6f3e48fbf67d64e","subject":"testing and correcting hsqct2etf3gpsi3d.cw","message":"testing and correcting hsqct2etf3gpsi3d.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hsqct2etf3gpsi3d.cw","new_file":"hsqct2etf3gpsi3d.cw","new_contents":";tested on topspin 3.5pl6 - interleaving doesn't work!\n;Clean-up gradient pairs added in SE block, bipolar gradients during t1\n;Delays adjusted for zero first-order phase correction\n;\n;hsqct2etf3gpsi3d\n;avance-version (07\/04\/04)\n;3D H-1\/X correlation via double inept transfer\n; using sensitivity improvement\n;for measuring N-15 T2 relaxation times\n;phase sensitive using Echo\/Antiecho-TPPI gradient selection\n;with decoupling during acquisition\n;using f3 - channel\n;using flip-back pulse\n;as pseudo3D\n;(use parameterset HSQCT2ETF3GPSI3D)\n;\n;$CLASS=HighRes\n;$DIM=3D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\"d11=30m\"\n\"d12=20u\"\n\"d24=1s\/(cnst4*cnst11)\"\n\"d25=1s\/(cnst4*cnst12)\"\n\"d26=1s\/(cnst4*4)\"\n\n\"d21=450u\"\n\ndefine delay loopduration\n\"loopduration=(p30*16+d21*32)\"\n\n\t\t\n\"d10=10u\"\n\n\"in10=inf2\/4\"\n\n\"DELTA2=p16+d16+8u+d12+de-0.6366*p1\"\n\"DELTA3=d21-p2\/2\"\n\"DELTA4=d25-p16-d16\"\n\"DELTA5=d24-p16-d16-4u\"\n\"DELTA6=d26-p16-d16-4u\"\n\n# ifdef LABEL_CN\n\"DELTA1=d25-p16-d16-larger(p2,p8)-d10*2-p21*4\/3.1415\"\n\"spoff13=bf2*((cnst21+cnst22)\/2000000)-o2\"\n# else\n\"DELTA1=d25-p16-d16-p2-d10*2-p21*4\/3.1415\"\n# endif \/*LABEL_CN*\/\n\n\n\"spoff1=0\"\n\n\naqseq 312\n\n\n1 ze\n loopduration\n d11 pl16:f3 ;st0\n2 6m \n3 3m\n4 d11 do:f3\n 4u BLKGRAD\n\n ; purge 1H magnetisation\n 4u pl12:f1\n 2mp ph1\n 3mp ph2\n 4u pl1:f1\n\n d1\n\n 100u UNBLKGRAD\n (p1 ph1)\n d26 pl3:f3\n (center (p2 ph1) (p22 ph1):f3 )\n d26 \n (p1 ph2)\n\n 4u pl0:f1\n (p11:sp11 ph1:r):f1\t\t; flipback(+x), +y -> +z\n 4u\n\n p16:gp1\n d16 pl1:f1\n\n (p21 ph3):f3\n d25 \n (center (p2 ph1) (p22 ph6):f3 )\t; water -> -z\n d25 pl23:f3\n\n6 d21\n (p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6):f3\n DELTA3\n (p2 ph1)\t\t\t\t; water -> +z\n DELTA3\n (p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6):f3\n d21*2\n (p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6):f3\n DELTA3\n (p2 ph8)\t\t\t\t; water -> -z\n DELTA3\n (p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6):f3\n d21\n lo to 6 times c\n\n p16:gp2*-1*EA\n d16\n DELTA4 pl3:f3\n (p22 ph6):f3\n\n 2u\n d10 gron0\n d10 gron0*-1\n 8u groff \n\n# ifdef LABEL_CN\n (center (p2 ph7) (p8:sp13 ph1):f2 )\t; water -> +z\n# else\n (p2 ph7)\n# endif \/*LABEL_CN*\/\n\n 2u\n d10 gron0\n d10 gron0*-1\n 8u groff \n\n p16:gp2*EA\n d16\n DELTA1\n\n (center (p1 ph1) (p21 ph4):f3 )\t; water -> -y\n 4u\n p16:gp4\n d16\n DELTA5\n (center (p2 ph1) (p22 ph1):f3 )\t; water -> +y\n DELTA5\n 4u\n p16:gp4\n d16\n (center (p1 ph2) (p21 ph5):f3 )\t; water -- +y\n 4u\n p16:gp5\n d16\n DELTA6\n (center (p2 ph1) (p22 ph1):f3 )\t; water -> -y\n DELTA6\n 4u\n p16:gp5\n d16\n (p1 ph1)\t\t\t\t; water -> -z\n DELTA2\n (p2 ph1)\t\t\t\t; water -> +z\n 4u\n p16:gp3\n d16\n d12 pl16:f3\n 4u BLKGRAD\n\n go=4 ph31 cpd3:f3\n d11 do:f3 mc #0 to 4\n F1QF(ivc)\n F2EA(igrad EA & ip5*2 & rpp3 rpp4 rpp5 rpp6 rpp7 rpp31, id10 & ip3*2 & ip6*2 & ip31*2)\n\n; BROKEN INTERLEAVING (?)\n; goscnp ph31 cpd3:f3\n\n; 3m do:f3\n; 3m st ivc\n; lo to 3 times nbl\n\n; 3m ipp3 ipp4 ipp5 ipp6 ipp7 ipp31\n; lo to 4 times ns\n\n; d1 mc #0 to 4\n; F1QF()\n; F2EA(igrad EA & ip5*2 & rpp3 rpp4 rpp5 rpp6 rpp7 rpp31, id10 & ip3*2 & ip6*2 & ip31*2)\n 4u\nexit\n \n\nph0=0 \nph1=0 \nph2=1\nph3=0 2 \nph4=0 0 2 2\nph5=3 3 1 1\nph6=0 0 0 0 2 2 2 2\nph7=0 0 2 2\nph8=2\nph31=0 2 2 0\n \n\n;pl0 : 120dB\n;pl1 : f1 channel - power level for pulse (default)\n;pl12: f1 channel - 10 kHz purge pulse\n;pl3 : f3 channel - power level for pulse (default)\n;pl16: f3 channel - power level for CPD\/BB decoupling\n;pl23: f3 channel - power level for CPMG pulse train\n;sp1 : f1 channel - shaped pulse 90 degree\n;sp11: f1 channel - shaped pulse 90 degree water flip-back\n;sp13: f2 channel - shaped pulse 180 degree (Ca and C=O, adiabatic)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p11: f1 channel - 90 degree shaped pulse\n;p16: homospoil\/gradient pulse\n;p21: f3 channel - 90 degree high power pulse\n;p22: f3 channel - 180 degree high power pulse\n;p30: f3 channel - 180 degree pulse at pl23 [80-90 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d10 : incremented delay [3 usec]\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21: echo delay [450 usec]\n;d24: 1\/(4J)YH for YH\n; 1\/(8J)YH for all multiplicities\n;d25: 1\/(4J)YH for YH\n; 1\/(8J)YH for all multiplicities\n;d26: 1\/(4J(YH))\n;cnst4: = J(YH)\n;cnst11: for multiplicity selection = 4 for NH, 8 for all multiplicities\n;cnst12: for multiplicity selection = 4 for NH, 8 for all multiplicities\n;cnst21: CO chemical shift (offset, in ppm)\n;cnst22: Calpha chemical shift (offset, in ppm)\n;vc : variable loop-coounter for T2 delay, taken from vc-list\n;inf2: 1\/SW(X) = 2 * DW(X)\n;in10: 1\/(2 * SW(X)) = DW(X)\n;nd10: 2\n;NS: 2 * n\n;DS: >= 16\n;td1: number of delays in vc-list\n;td2: number of experiments in F2\n;NBL: = td1\n;FnMODE: QF in F1\n;FnMODE: echo-antiecho in F2\n;cpd3: decoupling according to sequence defined by cpdprg3\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz0: 1-2%\n;gpz1: 30%\n;gpz2: 80%\n;gpz3: 16.2%\n;gpz4: 7%\n;gpz5: 11%\n\n;use gradient files: \n;gpnam1: SINE.100\n;gpnam2: SINE.100\n;gpnam3: SINE.100\n;gpnam4: SINE.100\n;gpnam5: SINE.100\n\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with \n; option -DLABEL_CN (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n\n;$Id: hsqct2etf3gpsi3d,v 1.5 2007\/04\/11 13:34:30 ber Exp $\n","old_contents":";tested on topspin 3.5pl6 - interleaving doesn't work!\n;Clean-up gradient pairs added in SE block, bipolar gradients during t1\n;Delays adjusted for zero first-order phase correction\n;\n;hsqct2etf3gpsi3d\n;avance-version (07\/04\/04)\n;3D H-1\/X correlation via double inept transfer\n; using sensitivity improvement\n;for measuring N-15 T2 relaxation times\n;phase sensitive using Echo\/Antiecho-TPPI gradient selection\n;with decoupling during acquisition\n;using f3 - channel\n;using flip-back pulse\n;as pseudo3D\n;(use parameterset HSQCT2ETF3GPSI3D)\n;\n;$CLASS=HighRes\n;$DIM=3D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\"d11=30m\"\n\"d12=20u\"\n\"d24=1s\/(cnst4*cnst11)\"\n\"d25=1s\/(cnst4*cnst12)\"\n\"d26=1s\/(cnst4*4)\"\n\n\"d21=450u\"\n\ndefine delay loopduration\n\"loopduration=(p30*16+d21*32)\"\n\n\t\t\n\"d10=10u\"\n\n\"in10=inf2\/4\"\n\n\"DELTA2=p16+d16+8u+d12+de-0.6366*p1\"\n\"DELTA3=d21-p2\/2\"\n\"DELTA4=d25-p16-d16\"\n\"DELTA5=d24-p16-d16-4u\"\n\"DELTA6=d26-p16-d16-4u\"\n\n# ifdef LABEL_CN\n\"DELTA1=d25-p16-d16-larger(p2,p8)-d10*2-p21*4\/3.1415\"\n\"spoff13=bf2*((cnst21+cnst22)\/2000000)-o2\"\n# else\n\"DELTA1=d25-p16-d16-p2-d10*2-p21*4\/3.1415\"\n# endif \/*LABEL_CN*\/\n\n\n\"spoff1=0\"\n\n\naqseq 312\n\n\n1 ze\n loopduration\n d11 pl16:f3 ;st0\n2 6m \n3 3m\n4 d11 do:f3\n 4u BLKGRAD\n\n ; purge 1H magnetisation\n 4u pl12:f1\n 2mp ph1\n 3mp ph2\n 4u pl1:f1\n\n d1\n\n 100u UNBLKGRAD\n (p1 ph1)\n d26 pl3:f3\n (center (p2 ph1) (p22 ph1):f3 )\n d26 \n (p1 ph2)\n\n 4u pl0:f1\n (p11:sp11 ph1:r):f1\t\t; flipback(+x), +y -> +z\n 4u\n\n p16:gp1\n d16 pl1:f1\n\n (p21 ph3):f3\n d25 \n (center (p2 ph1) (p22 ph6):f3 )\t; water -> -z\n d25 pl23:f3\n\n6 d21\n (p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6):f3\n DELTA3\n (p2 ph1)\t\t\t\t; water -> +z\n DELTA3\n (p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6):f3\n d21*2\n (p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6):f3\n DELTA3\n (p2 ph8)\t\t\t\t; water -> -z\n DELTA3\n (p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6):f3\n d21\n lo to 6 times c\n\n p16:gp2*-1*EA\n d16\n DELTA4 pl3:f3\n (p22 ph6):f3\n\n 2u\n d10 gron0\n d10 gron0*-1\n 8u groff \n\n# ifdef LABEL_CN\n (center (p2 ph7) (p8:sp13 ph1):f2 )\t; water -> +z\n# else\n (p2 ph7)\n# endif \/*LABEL_CN*\/\n\n 2u\n d10 gron0\n d10 gron0*-1\n 8u groff \n\n p16:gp2*EA\n d16\n DELTA1\n\n (center (p1 ph1) (p21 ph4):f3 )\t; water -> -y\n 4u\n p16:gp4\n d16\n DELTA5\n (center (p2 ph1) (p22 ph1):f3 )\t; water -> +y\n DELTA5\n 4u\n p16:gp4\n d16\n (center (p1 ph2) (p21 ph5):f3 )\t; water -- +y\n 4u\n p16:gp5\n d16\n DELTA6\n (center (p2 ph1) (p22 ph1):f3 )\t; water -> -y\n DELTA6\n 4u\n p16:gp5\n d16\n (p1 ph1)\t\t\t\t; water -> -z\n DELTA2\n (p2 ph1)\t\t\t\t; water -> +z\n 4u\n p16:gp3\n d16\n d12 pl16:f3\n 4u BLKGRAD\n\n go=4 ph31 cpd3:f3\n d11 do:f3 mc #0 to 4\n F1QF(ivc)\n F2EA(igrad EA & ip5*2 & rpp3 rpp4 rpp5 rpp6 rpp7 rpp31, id10 & ip3*2 & ip6*2 & ip31*2)\n\n; BROKEN INTERLEAVING (?)\n; goscnp ph31 cpd3:f3\n\n; 3m do:f3\n; 3m st ivc\n; lo to 3 times nbl\n\n; 3m ipp3 ipp4 ipp5 ipp6 ipp7 ipp31\n; lo to 4 times ns\n\n; d1 mc #0 to 4\n; F1QF()\n; F2EA(igrad EA & ip5*2 & rpp3 rpp4 rpp5 rpp6 rpp7 rpp31, id10 & ip3*2 & ip6*2 & ip31*2)\n d31\nexit\n \n\nph0=0 \nph1=0 \nph2=1\nph3=0 2 \nph4=0 0 2 2\nph5=3 3 1 1\nph6=0 0 0 0 2 2 2 2\nph7=0 0 2 2\nph8=2\nph31=0 2 2 0\n \n\n;pl0 : 120dB\n;pl1 : f1 channel - power level for pulse (default)\n;pl12: f1 channel - 10 kHz purge pulse\n;pl3 : f3 channel - power level for pulse (default)\n;pl16: f3 channel - power level for CPD\/BB decoupling\n;pl23: f3 channel - power level for TOCSY-spinlock\n;sp1 : f1 channel - shaped pulse 90 degree\n;sp11: f1 channel - shaped pulse 90 degree water flip-back\n;sp13: f2 channel - shaped pulse 180 degree (Ca and C=O, adiabatic)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p11: f1 channel - 90 degree shaped pulse\n;p16: homospoil\/gradient pulse\n;p21: f3 channel - 90 degree high power pulse\n;p22: f3 channel - 180 degree high power pulse\n;p30: f3 channel - 180 degree pulse at pl23\n;d1 : relaxation delay; 1-5 * T1\n;d10 : incremented delay [3 usec]\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21: echo delay [450 usec]\n;d24: 1\/(4J)YH for YH\n; 1\/(8J)YH for all multiplicities\n;d25: 1\/(4J)YH for YH\n; 1\/(8J)YH for all multiplicities\n;d26: 1\/(4J(YH))\n;d31: length of single cpmg loop\n;cnst4: = J(YH)\n;cnst11: for multiplicity selection = 4 for NH, 8 for all multiplicities\n;cnst12: for multiplicity selection = 4 for NH, 8 for all multiplicities\n;cnst21: CO chemical shift (offset, in ppm)\n;cnst22: Calpha chemical shift (offset, in ppm)\n;vc : variable loop-coounter for T2 delay, taken from vc-list\n;inf2: 1\/SW(X) = 2 * DW(X)\n;in10: 1\/(2 * SW(X)) = DW(X)\n;nd10: 2\n;NS: 2 * n\n;DS: >= 16\n;td1: number of delays in vc-list\n;td2: number of experiments in F2\n;NBL: = td1\n;FnMODE: QF in F1\n;FnMODE: echo-antiecho in F2\n;cpd3: decoupling according to sequence defined by cpdprg3\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz0: 1-2%\n;gpz1: 30%\n;gpz2: 80%\n;gpz3: 16.2%\n;gpz4: 7%\n;gpz5: -5%\n\n;use gradient files: \n;gpnam1: SINE.100\n;gpnam2: SINE.100\n;gpnam3: SINE.100\n;gpnam4: SINE.100\n;gpnam5: SINE.100\n\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with \n; option -DLABEL_CN (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n\n;$Id: hsqct2etf3gpsi3d,v 1.5 2007\/04\/11 13:34:30 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"adc1731372cc5b81851a1e3ddf69b0d47ab10f9f","subject":"fix and test hqqcetpr.cw","message":"fix and test hqqcetpr.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hqqcetpr.cw","new_file":"hqqcetpr.cw","new_contents":"; HQQC (gradient-selected)\n; Chris Waudby Jul 2019\n;\n\n#include \n#include \n#include \n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf1\"\n\"d0=in0\/2\"\n\ndefine list gl1 = { 0.13 }\ndefine list gl2 = { 0.1 }\ndefine list gl3 = { -0.737 0.65 }\n\n\"DELTA1=d2-p16-d16\"\n;\"DELTA2=d2-p16-d16-d12-4u-de+0.6366*p1\"\n\"acqt0=-0.6366*p1\"\nbaseopt_echo\n\n1 ze \n d11 pl12:f2\n2 d11 do:f2\n 4u BLKGRAD\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n# endif \/*OFFRES_PRESAT*\/\n\n d12 pl9:f1\n d1 cw:f1 ph29\n d13 do:f1\n 30u fq=0:f1\n\n ; purge Cz\n d12 pl1:f1 pl2:f2\n 50u UNBLKGRAD\n (p3 ph1):f2\n 4u\n p16:gp1\n d16*2 \n\n ; begin main sequence\n (p1 ph11):f1\n ; note this is NOT an inept transfer - delays are 1\/2J - transfer to CxHyHzHz\n DELTA1 ; 1\/2J\n p16:gp2*gl1\n d16\n (center (p2 ph1):f1 (p3 ph12):f2 )\n p16:gp2*gl1\n d16\n DELTA1\n\n ; CxHyHzHz -> CxHyHxHx [4QC]\n p1 ph1\n d0\n p16:gp2*gl2\n d16\n (center (p2 ph1):f1 (p4 ph1):f2 )\n p16:gp2*gl2*-1\n d16\n p1 ph1\n\n p16:gp2*gl3\n d16\n DELTA1\n (center (p2 ph1):f1 (p3 ph1):f2 )\n p16:gp2*gl1\n d16 pl12:f2\n DELTA1 BLKGRAD\n\n go=2 ph31 cpd2:f2 \n d11 do:f2 mc #0 to 2 F1EA(gl3.inc, id0)\n 4u BLKGRAD\nexit \n \n \nph1=0 \nph2=1\nph3=2\nph11=0 2\nph12=0 0 2 2 \nph13=0 \nph29=0\nph31=0 2 2 0\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p22 : f3 channel - 180 degree high power pulse\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 80%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n","old_contents":"; HQQC (gradient-selected)\n; Chris Waudby Jul 2019\n;\n\n#include \n#include \n#include \n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf1\/2\"\n\"d0=in0\"\n\ndefine list gl1 = { 0.13 }\ndefine list gl2 = { 0.1 }\ndefine list gl3 = { -0.87 0.73 }\n\n\"DELTA1=d2-p16-d16\"\n;\"DELTA2=d2-p16-d16-d12-4u-de+0.6366*p1\"\n\"acqt0=0.6366*p1\"\nbaseopt_echo\n\n1 ze \n d11 pl12:f2\n2 d11 do:f2\n 4u BLKGRAD\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n# endif \/*OFFRES_PRESAT*\/\n\n d12 pl9:f1\n d1 cw:f1 ph29\n d13 do:f1\n 30u fq=0:f1\n\n d12 pl1:f1 pl2:f2\n 50u UNBLKGRAD\n (p3 ph1):f2\n 4u\n p16:gp1\n d16*2 \n\n (p1 ph1):f1\n\n ; note this is NOT an inept transfer - delays are 1\/2J - transfer to CxHyHzHz\n DELTA1 ; 1\/2J\n p16:gp2*gl1\n d16\n (center (p2 ph1):f1 (p3 ph1):f2 )\n p16:gp2*gl1\n d16\n DELTA1\n\n ; CxHyHzHz -> CxHyHxHx [4QC]\n p1 ph1\n d0\n p16:gp2*gl2\n d16\n (center (p2 ph1):f1 (p4 ph1):f2 )\n p16:gp2*gl2*-1\n d16\n p1 ph3\n\n p16:gp2*gl3\n d16\n DELTA1\n (center (p2 ph1):f1 (p3 ph1):f2 )\n p16:gp2*gl1\n d16 pl12:f2\n DELTA1 BLKGRAD\n\n go=2 ph31 cpd2:f2 \n d11 do:f2 mc #0 to 2 F1EA(gl3.inc, id0)\n 4u BLKGRAD\nexit \n \n \nph1=0 \nph3=2\nph29=0\nph31=0\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p22 : f3 channel - 180 degree high power pulse\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 80%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"f478c1c33c08064cf6973725e028e20eeec0bc8a","subject":"adding 13C decoupling to b_trosy_hzdqc.cw","message":"adding 13C decoupling to b_trosy_hzdqc.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"b_trosy_hzdqc.cw","new_file":"b_trosy_hzdqc.cw","new_contents":";BEST-TROSY-H(Z\/D)QC\n;Chris Waudby, June 2018\n;\n;options:\n; -DDQ = HDQC (otherwise runs HZQC)\n; -DONE_D = first-row\n; -DOFFRES_PRESAT = presat, pl9 on cnst21 (Hz bf)\n\nprosol relations=\n\n#include \n#include \n#include \n\n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d21=1s\/(cnst4*4)\"\n\n\"p22=p21*2\"\n\n\"in0=inf1\"\n# ifdef ONE_D\n\"d0=2u\"\n#else\n\"d0=in0\/2-p21*4\/3.1415\"\n# endif \/*ONE_D*\/\n\n\"d2=p39-p39*cnst39-0.3633*p21\"\n\"d3=0.5*p40-0.3633*p21\"\n\"DELTA1=d21-p39*cnst39-p40*0.5-p16-d16-4u\"\n\"DELTA2=d21-0.3633*p21-p16-d16-4u-0.5*p40\"\n\"DELTA3=d21-p40-p16-d16-4u\"\n\"DELTA4=d21-0.5*p40-p16-d16-4u-p21-de\"\n\"acqt0=de\"\n\n#ifdef LABEL_CN\n\"d10=DELTA3+d3+p21+d0*0.5-p8*0.5\"\n\"d9=DELTA3+d3+p21+d0*0.5-p8*0.5\"\n\"in10=in0*0.5\"\n\"in9=in0*0.5\"\n#endif\n\n# ifdef OFFRES_PRESAT\n \"TAU=d1-d11-60u-d12*2-d13-d12-50u-p21-2*p16-2*d16-12u\"\n# else\n \"TAU=d1-d11-d12-50u-p21-2*p16-2*d16-12u\"\n# endif \/*OFFRES_PRESAT*\/\n\n\n;\"spoff23=bf1*(cnst19\/1000000)-o1\"\n;\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\"spoff23=0\" ; for amides on-resonance (recommended)\n\"spoff24=0\"\n\n\n\"l0=1\" ; loop counter for shifting 1H 180 pulse between echo\/anti-echoes\n\n\n1 ze \n d11 \n2 d11 \n\n 4u UNBLKGRAD\n p16:gp3\n d16\n 4u BLKGRAD\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n TAU cw:f1 ph1\n d13 do:f1\n d12 pl1:f1\n 30u fq=0:f1\n# else\n TAU\n# endif \/*OFFRES_PRESAT*\/\n\n3 d12 pl3:f3\n 50u UNBLKGRAD\n\n ; purge Nz\n (p21 ph1):f3\n 4u\n p16:gp0\n d16\n\n ; begin main sequence\n if \"l0 %2 == 1\"\n {\n ;(lalign (p39:sp23 ph10) (d2 p21 ph11):f3 ) \n (p39:sp23 ph10) (d2 p21 ph11):f3\n }\n else\n {\n ;(lalign (p39:sp23 ph10) (d2 p21 ph21):f3 ) \n (p39:sp23 ph10) (d2 p21 ph21):f3\n }\n\n DELTA1\n 4u\n p16:gp1\n d16\n (center (p40:sp24 ph1) (p22 ph12):f3 )\n 4u\n p16:gp1\n d16\n\n\n if \"l0 %2 == 1\"\n {\n#ifdef LABEL_CN\n (ralign (p40:sp24 ph16 DELTA3) (DELTA2 p21 ph13 d0 p21 ph1 d3 DELTA3):f3 (p8:sp13 ph1 d10):f2 )\n#else\n (ralign (p40:sp24 ph16) (DELTA2 p21 ph13 d0 p21 ph1 d3):f3 )\n DELTA3\n#endif \/*LABEL_CN*\/\n }\n else\n {\n#ifdef LABEL_CN\n (DELTA3 p40:sp24 ph16) (DELTA3 d3 p21 ph23 d0 p21 ph1 DELTA2):f3 (d9 p8:sp13 ph1):f2\n#else\n DELTA3\n (p40:sp24 ph16) (d3 p21 ph23 d0 p21 ph1 DELTA2):f3 \n#endif \/*LABEL_CN*\/\n }\n 4u\n p16:gp2\n d16\n (center (p40:sp24 ph1) (p22 ph1):f3 )\n 4u\n p16:gp2\n d16\n DELTA4 BLKGRAD\n (p21 ph14):f3\n\n go=2 ph31 \n#ifdef LABEL_CN\n d11 mc #0 to 2 \n F1EA(iu0 & ip13*2 & ip14*2, id0 & id10 & id9 & ip10*2 & ip31*2)\n#else\n d11 mc #0 to 2 \n F1EA(iu0 & ip13*2 & ip14*2, id0 & ip10*2 & ip31*2)\n#endif \/*LABEL_CN*\/\n\nexit \n \nph1=0 \nph10=0\nph11=2 0 3 1 \nph21=2 0 1 3\nph12=0 \n#ifdef DQ\nph13=1 3 2 0\nph23=1 3 0 2\nph14=3\n#else \/* ZQ *\/\nph13=1 3 0 2\nph23=1 3 2 0\nph14=1\n#endif\nph16=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph31=0 2 3 1 2 0 1 3\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB decoupling (low power)\n;sp23: f1 channel - shaped pulse 120 degree \n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n; (or Q5.1000 (90o) (2.0ms at 600.13 MHz) )\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) = in0\/2-p21*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(4J)NH\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_90.1000: 0.514\n; Pc9_4_120.1000: 0.529\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/ SW(N) = 2 * DW(N)\n;nd0: 1\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: Echo-AntiEcho\n\n\n;use gradient ratio:\tgp 0 : gp 1 : gp 2\n;\t\t\t-16 : 11 : 7\n\n\n;for z-only gradients:\n;gpz0: -16%\n;gpz1: 11%\n;gpz2: 7%\n;gpz3: -23%\n\n;use gradient files: \n;gpnam0: SMSQ10.100\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n\n\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n\n","old_contents":";BEST-TROSY-H(Z\/D)QC\n;Chris Waudby, June 2018\n;\n;options:\n; -DDQ = HDQC (otherwise runs HZQC)\n; -DONE_D = first-row\n; -DOFFRES_PRESAT = presat, pl9 on cnst21 (Hz bf)\n\nprosol relations=\n\n#include \n#include \n#include \n\n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d21=1s\/(cnst4*4)\"\n\n\"p22=p21*2\"\n\n\"in0=inf1\"\n# ifdef ONE_D\n\"d0=2u\"\n#else\n\"d0=in0\/2-p21*4\/3.1415\"\n# endif \/*ONE_D*\/\n\n\"d2=p39-p39*cnst39-0.3633*p21\"\n\"d3=0.5*p40-0.3633*p21\"\n\"DELTA1=d21-p39*cnst39-p40*0.5-p16-d16-4u\"\n\"DELTA2=d21-0.3633*p21-p16-d16-4u-0.5*p40\"\n\"DELTA3=d21-p40-p16-d16-4u\"\n\"DELTA4=d21-0.5*p40-p16-d16-4u-p21-de\"\n\"acqt0=de\"\n\n\n# ifdef OFFRES_PRESAT\n \"TAU=d1-d11-60u-d12*2-d13-d12-50u-p21-2*p16-2*d16-12u\"\n# else\n \"TAU=d1-d11-d12-50u-p21-2*p16-2*d16-12u\"\n# endif \/*OFFRES_PRESAT*\/\n\n\n;\"spoff23=bf1*(cnst19\/1000000)-o1\"\n;\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\"spoff23=0\" ; for amides on-resonance (recommended)\n\"spoff24=0\"\n\n\n\"l0=1\" ; loop counter for shifting 1H 180 pulse between echo\/anti-echoes\n\n\n1 ze \n d11 \n2 d11 \n\n 4u UNBLKGRAD\n p16:gp3\n d16\n 4u BLKGRAD\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n TAU cw:f1 ph1\n d13 do:f1\n d12 pl1:f1\n 30u fq=0:f1\n# else\n TAU\n# endif \/*OFFRES_PRESAT*\/\n\n3 d12 pl3:f3\n 50u UNBLKGRAD\n\n ; purge Nz\n (p21 ph1):f3\n 4u\n p16:gp0\n d16\n\n ; begin main sequence\n if \"l0 %2 == 1\"\n {\n ;(lalign (p39:sp23 ph10) (d2 p21 ph11):f3 ) \n (p39:sp23 ph10) (d2 p21 ph11):f3\n }\n else\n {\n ;(lalign (p39:sp23 ph10) (d2 p21 ph21):f3 ) \n (p39:sp23 ph10) (d2 p21 ph21):f3\n }\n\n DELTA1\n 4u\n p16:gp1\n d16\n (center (p40:sp24 ph1) (p22 ph12):f3 )\n 4u\n p16:gp1\n d16\n\n\n if \"l0 %2 == 1\"\n {\n (ralign (p40:sp24 ph16) (DELTA2 p21 ph13 d0 p21 ph1 d3):f3 )\n DELTA3\n }\n else\n {\n DELTA3\n ;(lalign (p40:sp24 ph16) (d3 p21 ph23 d0 p21 ph1 DELTA2):f3 )\n (p40:sp24 ph16) (d3 p21 ph23 d0 p21 ph1 DELTA2):f3 \n }\n 4u\n p16:gp2\n d16\n (center (p40:sp24 ph1) (p22 ph1):f3 )\n 4u\n p16:gp2\n d16\n DELTA4 BLKGRAD\n (p21 ph14):f3\n\n go=2 ph31 \n d11 mc #0 to 2 \n F1EA(iu0 & ip13*2 & ip14*2, id0 & ip10*2 & ip31*2)\n\nexit \n \nph1=0 \nph10=0\nph11=2 0 3 1 \nph21=2 0 1 3\nph12=0 \n#ifdef DQ\nph13=1 3 2 0\nph23=1 3 0 2\nph14=3\n#else \/* ZQ *\/\nph13=1 3 0 2\nph23=1 3 2 0\nph14=1\n#endif\nph16=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph31=0 2 3 1 2 0 1 3\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB decoupling (low power)\n;sp23: f1 channel - shaped pulse 120 degree \n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n; (or Q5.1000 (90o) (2.0ms at 600.13 MHz) )\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) = in0\/2-p21*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(4J)NH\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_90.1000: 0.514\n; Pc9_4_120.1000: 0.529\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/ SW(N) = 2 * DW(N)\n;nd0: 1\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: Echo-AntiEcho\n\n\n;use gradient ratio:\tgp 0 : gp 1 : gp 2\n;\t\t\t-16 : 11 : 7\n\n\n;for z-only gradients:\n;gpz0: -16%\n;gpz1: 11%\n;gpz2: 7%\n;gpz3: -23%\n\n;use gradient files: \n;gpnam0: SMSQ10.100\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n\n\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"e8efeef47a86a2bb7a5dc6c36e4c9d6c4eb9cde6","subject":"gs-NOE for better solvent suppression","message":"gs-NOE for better solvent suppression\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"13C_NOE.cw","new_file":"13C_NOE.cw","new_contents":";13C_NOE\n; 13C het-NOE measurement\n; starting with equilibrium 13Cz magnetisation\n;\n; with option for pseudo-2D measurement (-DONE_D), set td2=1\n;\n;avance-version (15\/02\/27)\n;HSQC\n;2D H-1\/X correlation via double inept transfer\n;phase sensitive using Echo\/Antiecho-TPPI gradient selection\n;with decoupling during acquisition\n;constant time version\n;using trim pulses in inept transfer\n;using shaped pulses for inversion on f2 - channel\n;\n;(G.W. Vuister & A. Bax, J. Magn. Reson. 98, 428-435 (1992))\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p0=p1*125\/90\" ; NOE saturation 125 degree pulse\n\"p4=p3*2\"\n\"d3=1s\/(cnst2*6.58)\"\n\"d4=1s\/(cnst2*4)\"\n\"d11=30m\"\n\"d12=20u\"\n\n\n\"in0=inf2\"\n#ifdef ONE_D\n\"d0=0.1u\"\n#else\n\"d0=in0\/2-p3*0.6366\"\n#endif\n\n\"DELTA1=d3-4u-p17-d16-larger(p2,p3)\"\n\"DELTA2=d4-4u-p17-d16-larger(p1,p3)\"\n\n\n; calculate offset for WFB\n\"spoff1=cnst21-o1\"\n\n; loop counters for NOE during recycle period\n\"l0=1\"\n\"d30=2.5m-p0*0.5\"\n\"l4=d31\/(p0+2*d30)\"\n\n\"acqt0=0.6366*p1\"\nbaseopt_echo\n\n\n1 ze \n d11 pl12:f2\n2 d1 do:f2\n\n 4u UNBLKGRAD\n 4u pl1:f1 pl2:f2\n\n ; NOE buildup\n if \"l0 %2 == 1\"\n {\n4 d30 \n (p0 ph1)\n d30\n lo to 4 times l4\n }\n else\n {\n d31\n }\n\n ; t1 evolution (with 1H CPD)\n d16 pl8:f1\n (p3 ph11):f2\n d0 cpd1:f1\n\n ; back-transfer\n 4u do:f1\n p17:gp1\n d16\n DELTA1 pl1:f1\n (center (p1 ph2 p2 ph1 p1 ph2) (p4 ph1):f2 )\n 4u\n DELTA1\n p17:gp2\n d16\n (p3 ph12):f2\n\n ; zz-filter\n 4u\n p16:gp3\n d16\n\n ; water flip-back\n (p11:sp1 ph3):f1\n 4u pl1:f1\n\n ; second INEPT back-transfer\n (p1 ph1):f1\n 4u\n p17:gp4\n d16\n DELTA2\n (center (p2 ph1) (p4 ph1):f2 )\n DELTA2\n p17:gp5\n d16 pl12:f2\n 4u BLKGRAD\n\n ; acquisition\n go=2 ph31 cpd2:f2 \n d1 do:f2 mc #0 to 2\n F1QF(iu0) \n F2PH(ip11, id0)\n F0()\nexit \n \n\nph1 =0\nph2 =1\nph3 =2\nph11=0 2\nph12=1 1 3 3\nph31=0 2 2 0\n\n\n;pl0 : 0W\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;sp1 : f1 channel - 90 degree WFB\n;sp3 : f2 channel - shaped pulse 180 degree (on resonance)\n;sp5 : f2 channel - shaped pulse 180 degree (off resonance)\n;sp13: f2 channel - shaped pulse 180 degree (adiabatic)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p11: f1 channel - 90 degree WFB\n;p14: f2 channel - 180 degree shaped pulse\n;p16: homospoil\/gradient pulse\n;p17: gradient pulse [300 usec]\n;d0 : incremented delay (2D)\n;d1 : relaxation delay; 1-5 * T1\n;d31: saturation period\n;d4 : 1\/(4J)XH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(XH)\n;cnst21: off-resonance presat frequency (bf hz)\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(SW(X)) = DW(X)\n;ns: 4 * n\n;ds: 4\n;td1: number of experiments\n;FnMODE: states-tppi\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;use gradient ratio: gp 1 : gp 2\n; 80 : 20.1 for C-13\n; 80 : 8.1 for N-15\n\n;for z-only gradients:\n;gpz1: 60%\n;gpz2: -20%\n;gpz3: 35% (zz filters)\n;gpz4: 13%\n;gpz5: 33.1%\n\n;use gradient files:\n;gpnam1: SMSQ10.32\n;gpnam2: SMSQ10.32\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.32\n;gpnam5: SMSQ10.32\n\n\n\n\n;$Id: hsqcctetgpsp,v 1.8.2.1 2015\/03\/03 11:21:23 ber Exp $\n","old_contents":";13C_NOE\n; 13C het-NOE measurement\n; starting with equilibrium 13Cz magnetisation\n;\n; with option for pseudo-2D measurement (-DONE_D), set td2=1\n;\n;avance-version (15\/02\/27)\n;HSQC\n;2D H-1\/X correlation via double inept transfer\n;phase sensitive using Echo\/Antiecho-TPPI gradient selection\n;with decoupling during acquisition\n;constant time version\n;using trim pulses in inept transfer\n;using shaped pulses for inversion on f2 - channel\n;\n;(G.W. Vuister & A. Bax, J. Magn. Reson. 98, 428-435 (1992))\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p0=p1*125\/90\" ; NOE saturation 125 degree pulse\n\"p4=p3*2\"\n\"d3=1s\/(cnst2*6.58)\"\n\"d4=1s\/(cnst2*4)\"\n\"d11=30m\"\n\"d12=20u\"\n\n\n\"in0=inf2\"\n#ifdef ONE_D\n\"d0=0.1u\"\n#else\n\"d0=in0\/2-p3*0.6366\"\n#endif\n\n\"DELTA1=d3-4u-p17-d16-larger(p1,p3)\"\n\"DELTA2=d4-4u-p16-d16-larger(p1,p3)\"\n\n\n; calculate offset for WFB\n\"spoff1=cnst21-o1\"\n\n; loop counters for NOE during recycle period\n\"l0=1\"\n\"d30=2.5m-p0*0.5\"\n\"l4=d31\/(p0+2*d30)\"\n\n\"acqt0=0.6366*p1\"\nbaseopt_echo\n\n\n1 ze \n d11 pl12:f2\n2 d1 do:f2\n\n 4u UNBLKGRAD\n 4u pl1:f1 pl2:f2\n\n ; NOE buildup\n if \"l0 %2 == 1\"\n {\n4 d30 \n (p0 ph1)\n d30\n lo to 4 times l4\n }\n else\n {\n d31\n }\n\n ; t1 evolution (with 1H CPD)\n d16 pl8:f1\n (p3 ph11):f2\n d0 cpd1:f1\n\n ; back-transfer\n 4u do:f1\n p17:gp2\n d16\n DELTA1 pl1:f1\n (center (p2 ph1) (p4 ph1):f2 )\n 4u\n DELTA1\n p17:gp2\n d16\n (p3 ph12):f2\n\n ; zz-filter\n 4u\n p16:gp3\n d16\n\n ; water flip-back\n (p11:sp1 ph3):f1\n 4u pl1:f1\n\n ; second INEPT back-transfer\n (p1 ph1):f1\n 4u\n p16:gp4\n d16\n DELTA2\n (center (p2 ph1) (p4 ph1):f2 )\n DELTA2\n p16:gp4\n d16 pl12:f2\n 4u BLKGRAD\n\n ; acquisition\n go=2 ph31 cpd2:f2 \n d1 do:f2 mc #0 to 2\n F1QF(iu0) \n F2PH(ip11, id0)\n F0()\nexit \n \n\nph1 =0\nph2 =1\nph3 =2\nph11=0 2\nph12=1 1 3 3\nph31=0 2 2 0\n\n\n;pl0 : 0W\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;sp1 : f1 channel - 90 degree WFB\n;sp3 : f2 channel - shaped pulse 180 degree (on resonance)\n;sp5 : f2 channel - shaped pulse 180 degree (off resonance)\n;sp13: f2 channel - shaped pulse 180 degree (adiabatic)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p11: f1 channel - 90 degree WFB\n;p14: f2 channel - 180 degree shaped pulse\n;p16: homospoil\/gradient pulse\n;p17: gradient pulse [300 usec]\n;d0 : incremented delay (2D)\n;d1 : relaxation delay; 1-5 * T1\n;d31: saturation period\n;d4 : 1\/(4J)XH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(XH)\n;cnst21: off-resonance presat frequency (bf hz)\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(SW(X)) = DW(X)\n;ns: 4 * n\n;ds: 4\n;td1: number of experiments\n;FnMODE: states-tppi\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;use gradient ratio: gp 1 : gp 2\n; 80 : 20.1 for C-13\n; 80 : 8.1 for N-15\n\n;for z-only gradients:\n;gpz1: 80%\n;gpz2: 30.1% for C-13\n;gpz3: 35% (zz filters)\n;gpz4: 13% (180 refocusing)\n;gpz5: 10% (180 refocusing)\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n\n\n\n\n;$Id: hsqcctetgpsp,v 1.8.2.1 2015\/03\/03 11:21:23 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"c747ad1ce5fea3fcbb5aa22e56053ce0af27f9fa","subject":"fixes for cpmghmqcet.cw","message":"fixes for cpmghmqcet.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"cpmghmqcet.cw","new_file":"cpmghmqcet.cw","new_contents":";CPMG-HMQC with gradient selection\n;hmqcet.cw\n;1H,13C HMQC\n;phase sensitive using Echo\/Anti-Echo (Hurd & John 1991)\n; Modern Instrumental Analysis, edited by Satinder Ahuja, Neil Jespersen, p286\n;with decoupling during acquisition\n;\n;modified Chris Waudby 25\/11\/18\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\"d11=30m\"\n\"d12=20u\"\n\"d21=1s\/(cnst2*2)\"\n\"p2=p1*2\"\n\n\"in0=inf1\/2\"\n\n\"d0=3u\"\n\"DELTA1=d21\/32-larger(p1,p3)\"\n\"DELTA=DELTA*2\"\n\n\"DELTA2=p17+d17-p1*0.6366\"\n\"TAU=p3*0.6366+p17+d17-p1-d0\"\n\"acqt0=0\"\nbaseopt_echo\n\n1 ze\n d11 pl12:f2\n2 d1 do:f2\n d12 pl1:f1 pl2:f2\n 50u UNBLKGRAD\n\n ; purge equilibrium 13C\n (p3 ph1):f2\n 4u\n p16:gp3\n d16\n\n ; begin main sequence\n (p1 ph1):f1\n\n#ifdef CPMG1\n; phases: x y x y y x y x -x -y -x -y -y -x -y -x\n; 1 2 1 2 2 1 2 1 3 4 3 4 4 3 4 3\nDELTA1\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA1\n#else\n d21\n#endif \/* CPMG1 *\/\n\n ; begin t1 period\n (p3 ph13):f2\n\n ; first spin-echo for gradient selection\n p17:gp1\n d17\n (p4 ph12):f2\n TAU\n\n ; t1 and central refocusing pulse\n d0\n (p2 ph1):f1\n d0\n\n ; second spin-echo for gradient selection\n TAU\n (p4 ph1):f2\n p17:gp1\n d17\n (p3 ph14):f2\n ; end t1 period\n\n#ifdef CPMG2\n; phases: x y x y y x y x -x -y -x -y -y -x -y -x\n; 1 2 1 2 2 1 2 1 3 4 3 4 4 3 4 3\nDELTA1\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA1\n#else\n d21\n#endif \/* CPMG2 *\/\n\n ; extra spin-echo for gradient selection\n p17:gp2*EA\n d17 pl12:f2\n (p2 ph2):f1\n DELTA2 BLKGRAD\n\n ; acqusition\n go=2 ph31 cpd2:f2\n d1 do:f2 mc #0 to 2\n F1EA(igrad EA, id0 & ip13*2 & ip31*2)\nexit\n\n\nph1=0\nph2=1\nph3=2\nph4=3\nph12=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph13=0 2\nph14=0 0 2 2\nph31=0 2 2 0 2 0 0 2\n\n\n;pl2 : f2 channel - power level for pulse (default)\n;pl12: f2 channel - power level for CPD\/BB decoupling (low power)\n;p16: homospoil\/gradient pulse [1 msec]\n;p1: f1 channel - 90 degree high power pulse\n;p3: f2 channel - 90 degree high power pulse\n;d0 : incremented delay (2D) = in0\/2-p3*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(2J)NH\n;cnst2: = J(CH) [125 Hz for methyls]\n;inf1: 1\/SW(C) = 2 * DW(C)\n;in0: 1\/ SW(C) = 2 * DW(C)\n;nd0: 1\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: Echo-AntoEcho\n;cpd2: decoupling according to sequence defined by cpdprg2: garp4\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;use gradient ratio:\tgp 1 : gp 2\n;\t\t\t 40 : 20.1\n\n\n;for z-only gradients:\n;gpz1: 40%\n;gpz2: 20.1%\n;gpz3: 31%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n","old_contents":";CPMG-HMQC with gradient selection\n;hmqcet.cw\n;1H,13C HMQC\n;phase sensitive using Echo\/Anti-Echo (Hurd & John 1991)\n; Modern Instrumental Analysis, edited by Satinder Ahuja, Neil Jespersen, p286\n;with decoupling during acquisition\n;\n;modified Chris Waudby 25\/11\/18\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\"d11=30m\"\n\"d12=20u\"\n\"d21=1s\/(cnst2*2)\"\n\"p2=p1*2\"\n\n\"in0=inf1\/2\"\n\n\"d0=3u\"\n\"DELTA1=d21\/32-larger(p1,p3)\"\n\"DELTA=DELTA*2\"\n\n\"DELTA2=p17+d17-p1*0.6366\"\n\"TAU=p3*0.6366+p17+d17-p1-d0\"\n\"acqt0=0\"\nbaseopt_echo\n\n1 ze\n d11 pl12:f2\n2 d1 do:f2\n d12 pl1:f1 pl2:f2\n 50u UNBLKGRAD\n\n ; purge equilibrium 13C\n (p3 ph1):f2\n 4u\n p16:gp3\n d16\n\n ; begin main sequence\n (p1 ph1):f1\n\n#ifdef CPMG1\n; phases: x y x y y x y x -x -y -x -y -y -x -y -x\n; 1 2 1 2 2 1 2 1 3 4 3 4 4 3 4 3\nDELTA1\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA1\n#else\n d21\n#endif \/* CPMG1 *\/\n\n ; begin t1 period\n (p3 ph13):f2\n\n ; first spin-echo for gradient selection\n p17:gp1\n d17\n (p4 ph1):f2\n TAU\n\n ; t1 and central refocusing pulse\n d0\n (p2 ph12):f1\n d0\n\n ; second spin-echo for gradient selection\n TAU\n (p4 ph1):f2\n p17:gp1\n d17\n (p3 ph14):f2\n ; end t1 period\n\n#ifdef CPMG2\n; phases: x y x y y x y x -x -y -x -y -y -x -y -x\n; 1 2 1 2 2 1 2 1 3 4 3 4 4 3 4 3\nDELTA1\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA1\n#else\n d21\n#endif \/* CPMG2 *\/\n\n ; extra spin-echo for gradient selection\n p17:gp2*EA\n d17 pl12:f2\n (p2 ph1):f1\n DELTA2 BLKGRAD\n\n ; acqusition\n go=2 ph31 cpd2:f2\n d1 do:f2 mc #0 to 2\n F1EA(igrad EA, id0 & ip13*2 & ip31*2)\nexit\n\n\nph1=0\nph2=1\nph3=2\nph4=3\nph12=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph13=0 2\nph14=0 0 2 2\nph31=0 2 2 0 2 0 0 2\n\n\n;pl2 : f2 channel - power level for pulse (default)\n;pl12: f2 channel - power level for CPD\/BB decoupling (low power)\n;p16: homospoil\/gradient pulse [1 msec]\n;p1: f1 channel - 90 degree high power pulse\n;p3: f2 channel - 90 degree high power pulse\n;d0 : incremented delay (2D) = in0\/2-p3*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(2J)NH\n;cnst2: = J(CH) [125 Hz for methyls]\n;inf1: 1\/SW(C) = 2 * DW(C)\n;in0: 1\/ SW(C) = 2 * DW(C)\n;nd0: 1\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: Echo-AntoEcho\n;cpd2: decoupling according to sequence defined by cpdprg2: garp4\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;use gradient ratio:\tgp 1 : gp 2\n;\t\t\t 40 : 20.1\n\n\n;for z-only gradients:\n;gpz1: 40%\n;gpz2: 20.1%\n;gpz3: 31%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"8cff89bf72038eee39a34e5a0aeeacf45afe1a02","subject":"Fix issue 1009. Regenerate getdate.cw for Windows using a newer version of bison.","message":"Fix issue 1009. Regenerate getdate.cw for Windows using a newer version\nof bison.\n\n* subversion\/libsvn_subr\/getdate.cw (Regenerate using bison 1.35).\n\n\ngit-svn-id: f8a4e5e023278da1e04e203c7fe051e3c4285d88@843992 13f79535-47bb-0310-9956-ffa450edef68\n","repos":"YueLinHo\/Subversion,YueLinHo\/Subversion,wbond\/subversion,YueLinHo\/Subversion,wbond\/subversion,wbond\/subversion,YueLinHo\/Subversion,wbond\/subversion,wbond\/subversion,YueLinHo\/Subversion,wbond\/subversion,YueLinHo\/Subversion,wbond\/subversion,YueLinHo\/Subversion,YueLinHo\/Subversion","old_file":"subversion\/libsvn_subr\/getdate.cw","new_file":"subversion\/libsvn_subr\/getdate.cw","new_contents":"\/* A Bison parser, made from subversion\/libsvn_subr\/getdate.y\n by GNU bison 1.35. *\/\n\n\/* This file should be copied to getdate.c by the Win32 build system since\n in Unix-land it is generated by yacc\/bison and getdate.y *\/\n\n#define YYBISON 1 \/* Identify Bison output. *\/\n\n# define\ttAGO\t257\n# define\ttDAY\t258\n# define\ttDAYZONE\t259\n# define\ttID\t260\n# define\ttMERIDIAN\t261\n# define\ttMINUTE_UNIT\t262\n# define\ttMONTH\t263\n# define\ttMONTH_UNIT\t264\n# define\ttSEC_UNIT\t265\n# define\ttSNUMBER\t266\n# define\ttUNUMBER\t267\n# define\ttZONE\t268\n# define\ttDST\t269\n\n#line 1 \"subversion\/libsvn_subr\/getdate.y\"\n\n\/*\n** Originally written by Steven M. Bellovin while\n** at the University of North Carolina at Chapel Hill. Later tweaked by\n** a couple of people on Usenet. Completely overhauled by Rich $alz\n** and Jim Berets in August, 1990;\n**\n** This grammar has 10 shift\/reduce conflicts.\n**\n** This code is in the public domain and has no copyright.\n**\n** July 3rd, 2001: added to Subversion project and slightly \n** tweaked by Ben Collins-Sussman \n*\/\n\/* SUPPRESS 287 on yaccpar_sccsid *\/\/* Unused static variable *\/\n\/* SUPPRESS 288 on yyerrlab *\/\/* Label unused *\/\n\n#ifdef HAVE_CONFIG_H\n#if defined (emacs) || defined (CONFIG_BROKETS)\n#include \n#else\n#include \"config.h\"\n#endif\n#endif\n\n\/* Since the code of getdate.y is not included in the Emacs executable\n itself, there is no need to #define static in this file. Even if\n the code were included in the Emacs executable, it probably\n wouldn't do any harm to #undef it here; this will only cause\n problems if we try to write to a static variable, which I don't\n think this code needs to do. *\/\n#ifdef emacs\n#undef static\n#endif\n\n#include \n#include \n\n\/* The code at the top of svn_parse_date which figures out the offset of the\n current time zone checks various CPP symbols to see if special\n tricks are need, but defaults to using the gettimeofday system call.\n Include if that will be used. *\/\n\n#if\tdefined(vms)\n#include \n#else \/* defined(vms) *\/\n#include \n#include \n#include \"svn_time.h\"\n#endif\t\/* !defined(vms) *\/\n\n#include \n\n\n\/* Some old versions of bison generate parsers that use bcopy.\n That loses on systems that don't provide the function, so we have\n to redefine it here. *\/\n#if !defined (HAVE_BCOPY) && defined (HAVE_MEMCPY) && !defined (bcopy)\n#define bcopy(from, to, len) memcpy ((to), (from), (len))\n#endif\n\n#if defined (STDC_HEADERS)\n#include \n#endif\n\n\/* NOTES on rebuilding getdate.c (particularly for inclusion in CVS\n releases):\n\n We don't want to mess with all the portability hassles of alloca.\n In particular, most (all?) versions of bison will use alloca in\n their parser. If bison works on your system (e.g. it should work\n with gcc), then go ahead and use it, but the more general solution\n is to use byacc instead of bison, which should generate a portable\n parser. I played with adding \"#define alloca dont_use_alloca\", to\n give an error if the parser generator uses alloca (and thus detect\n unportable getdate.c's), but that seems to cause as many problems\n as it solves. *\/\n\n\/* ### if these prototypes don't match the system's prototypes all\n * this will break. *\/\nextern struct tm\t*gmtime(const time_t *t);\nextern struct tm\t*localtime(const time_t *t);\n\n#define yyparse getdate_yyparse\n#define yylex getdate_yylex\n#define yyerror getdate_yyerror\n\nstatic int yyparse (void);\nstatic int yylex (void);\nstatic int yyerror (const char *s);\n\n#define EPOCH\t\t1970\n#define HOUR(x)\t\t((time_t)(x) * 60)\n#define SECSPERDAY\t(24L * 60L * 60L)\n\n\n\/*\n** An entry in the lexical lookup table.\n*\/\ntypedef struct _TABLE {\n const char\t*name;\n int\t\ttype;\n time_t\tvalue;\n} TABLE;\n\n\n\/*\n** Daylight-savings mode: on, off, or not yet known.\n*\/\ntypedef enum _DSTMODE {\n DSTon, DSToff, DSTmaybe\n} DSTMODE;\n\n\/*\n** Meridian: am, pm, or 24-hour style.\n*\/\ntypedef enum _MERIDIAN {\n MERam, MERpm, MER24\n} MERIDIAN;\n\n\n\/*\n** Global variables. We could get rid of most of these by using a good\n** union as the yacc stack. (This routine was originally written before\n** yacc had the %union construct.) Maybe someday; right now we only use\n** the %union very rarely.\n*\/\nstatic char\t*yyInput;\nstatic DSTMODE\tyyDSTmode;\nstatic time_t\tyyDayOrdinal;\nstatic time_t\tyyDayNumber;\nstatic int\tyyHaveDate;\nstatic int\tyyHaveDay;\nstatic int\tyyHaveRel;\nstatic int\tyyHaveTime;\nstatic int\tyyHaveZone;\nstatic time_t\tyyTimezone;\nstatic time_t\tyyDay;\nstatic time_t\tyyHour;\nstatic time_t\tyyMinutes;\nstatic time_t\tyyMonth;\nstatic time_t\tyySeconds;\nstatic time_t\tyyYear;\nstatic MERIDIAN\tyyMeridian;\nstatic time_t\tyyRelMonth;\nstatic time_t\tyyRelSeconds;\n\n\n#line 150 \"subversion\/libsvn_subr\/getdate.y\"\n#ifndef YYSTYPE\ntypedef union {\n time_t\t\tNumber;\n enum _MERIDIAN\tMeridian;\n} yystype;\n# define YYSTYPE yystype\n# define YYSTYPE_IS_TRIVIAL 1\n#endif\n#ifndef YYDEBUG\n# define YYDEBUG 0\n#endif\n\n\n\n#define\tYYFINAL\t\t52\n#define\tYYFLAG\t\t-32768\n#define\tYYNTBASE\t19\n\n\/* YYTRANSLATE(YYLEX) -- Bison token number corresponding to YYLEX. *\/\n#define YYTRANSLATE(x) ((unsigned)(x) <= 269 ? yytranslate[x] : 29)\n\n\/* YYTRANSLATE[YYLEX] -- Bison token number corresponding to YYLEX. *\/\nstatic const char yytranslate[] =\n{\n 0, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 17, 2, 2, 18, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 16, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 1, 3, 4, 5,\n 6, 7, 8, 9, 10, 11, 12, 13, 14, 15\n};\n\n#if YYDEBUG\nstatic const short yyprhs[] =\n{\n 0, 0, 1, 4, 6, 8, 10, 12, 14, 16,\n 19, 24, 29, 36, 43, 45, 47, 50, 52, 55,\n 58, 62, 68, 72, 76, 79, 84, 87, 91, 94,\n 96, 99, 102, 104, 107, 110, 112, 115, 118, 120,\n 122, 123\n};\nstatic const short yyrhs[] =\n{\n -1, 19, 20, 0, 21, 0, 22, 0, 24, 0,\n 23, 0, 25, 0, 27, 0, 13, 7, 0, 13,\n 16, 13, 28, 0, 13, 16, 13, 12, 0, 13,\n 16, 13, 16, 13, 28, 0, 13, 16, 13, 16,\n 13, 12, 0, 14, 0, 5, 0, 14, 15, 0,\n 4, 0, 4, 17, 0, 13, 4, 0, 13, 18,\n 13, 0, 13, 18, 13, 18, 13, 0, 13, 12,\n 12, 0, 13, 9, 12, 0, 9, 13, 0, 9,\n 13, 17, 13, 0, 13, 9, 0, 13, 9, 13,\n 0, 26, 3, 0, 26, 0, 13, 8, 0, 12,\n 8, 0, 8, 0, 12, 11, 0, 13, 11, 0,\n 11, 0, 12, 10, 0, 13, 10, 0, 10, 0,\n 13, 0, 0, 7, 0\n};\n\n#endif\n\n#if YYDEBUG\n\/* YYRLINE[YYN] -- source line where rule number YYN was defined. *\/\nstatic const short yyrline[] =\n{\n 0, 164, 165, 168, 171, 174, 177, 180, 183, 186,\n 192, 198, 205, 211, 221, 225, 229, 236, 240, 244,\n 250, 254, 265, 271, 277, 281, 286, 290, 297, 301,\n 304, 307, 310, 313, 316, 319, 322, 325, 328, 333,\n 360, 363\n};\n#endif\n\n\n#if (YYDEBUG) || defined YYERROR_VERBOSE\n\n\/* YYTNAME[TOKEN_NUM] -- String name of the token TOKEN_NUM. *\/\nstatic const char *const yytname[] =\n{\n \"$\", \"error\", \"$undefined.\", \"tAGO\", \"tDAY\", \"tDAYZONE\", \"tID\", \n \"tMERIDIAN\", \"tMINUTE_UNIT\", \"tMONTH\", \"tMONTH_UNIT\", \"tSEC_UNIT\", \n \"tSNUMBER\", \"tUNUMBER\", \"tZONE\", \"tDST\", \"':'\", \"','\", \"'\/'\", \"spec\", \n \"item\", \"time\", \"zone\", \"day\", \"date\", \"rel\", \"relunit\", \"number\", \n \"o_merid\", 0\n};\n#endif\n\n\/* YYR1[YYN] -- Symbol number of symbol that rule YYN derives. *\/\nstatic const short yyr1[] =\n{\n 0, 19, 19, 20, 20, 20, 20, 20, 20, 21,\n 21, 21, 21, 21, 22, 22, 22, 23, 23, 23,\n 24, 24, 24, 24, 24, 24, 24, 24, 25, 25,\n 26, 26, 26, 26, 26, 26, 26, 26, 26, 27,\n 28, 28\n};\n\n\/* YYR2[YYN] -- Number of symbols composing right hand side of rule YYN. *\/\nstatic const short yyr2[] =\n{\n 0, 0, 2, 1, 1, 1, 1, 1, 1, 2,\n 4, 4, 6, 6, 1, 1, 2, 1, 2, 2,\n 3, 5, 3, 3, 2, 4, 2, 3, 2, 1,\n 2, 2, 1, 2, 2, 1, 2, 2, 1, 1,\n 0, 1\n};\n\n\/* YYDEFACT[S] -- default rule to reduce with in state S when YYTABLE\n doesn't specify something else to do. Zero means the default is an\n error. *\/\nstatic const short yydefact[] =\n{\n 1, 0, 17, 15, 32, 0, 38, 35, 0, 39,\n 14, 2, 3, 4, 6, 5, 7, 29, 8, 18,\n 24, 31, 36, 33, 19, 9, 30, 26, 37, 34,\n 0, 0, 0, 16, 28, 0, 23, 27, 22, 40,\n 20, 25, 41, 11, 0, 10, 0, 40, 21, 13,\n 12, 0, 0\n};\n\nstatic const short yydefgoto[] =\n{\n 1, 11, 12, 13, 14, 15, 16, 17, 18, 45\n};\n\nstatic const short yypact[] =\n{\n -32768, 0, -1,-32768,-32768, 4,-32768,-32768, 25, 11,\n -8,-32768,-32768,-32768,-32768,-32768,-32768, 21,-32768,-32768,\n 9,-32768,-32768,-32768,-32768,-32768,-32768, -10,-32768,-32768,\n 16, 19, 24,-32768,-32768, 26,-32768,-32768,-32768, 18,\n 13,-32768,-32768,-32768, 27,-32768, 28, -6,-32768,-32768,\n -32768, 38,-32768\n};\n\nstatic const short yypgoto[] =\n{\n -32768,-32768,-32768,-32768,-32768,-32768,-32768,-32768,-32768, -5\n};\n\n\n#define\tYYLAST\t\t42\n\n\nstatic const short yytable[] =\n{\n 51, 42, 36, 37, 2, 3, 49, 33, 4, 5,\n 6, 7, 8, 9, 10, 24, 19, 20, 25, 26,\n 27, 28, 29, 30, 34, 42, 35, 31, 38, 32,\n 43, 46, 39, 21, 44, 22, 23, 40, 52, 41,\n 47, 48, 50\n};\n\nstatic const short yycheck[] =\n{\n 0, 7, 12, 13, 4, 5, 12, 15, 8, 9,\n 10, 11, 12, 13, 14, 4, 17, 13, 7, 8,\n 9, 10, 11, 12, 3, 7, 17, 16, 12, 18,\n 12, 18, 13, 8, 16, 10, 11, 13, 0, 13,\n 13, 13, 47\n};\n\/* -*-C-*- Note some compilers choke on comments on `#line' lines. *\/\n#line 3 \"\/usr\/share\/bison\/bison.simple\"\n\n\/* Skeleton output parser for bison,\n\n Copyright (C) 1984, 1989, 1990, 2000, 2001, 2002 Free Software\n Foundation, Inc.\n\n This program is free software; you can redistribute it and\/or modify\n it under the terms of the GNU General Public License as published by\n the Free Software Foundation; either version 2, or (at your option)\n any later version.\n\n This program is distributed in the hope that it will be useful,\n but WITHOUT ANY WARRANTY; without even the implied warranty of\n MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the\n GNU General Public License for more details.\n\n You should have received a copy of the GNU General Public License\n along with this program; if not, write to the Free Software\n Foundation, Inc., 59 Temple Place - Suite 330,\n Boston, MA 02111-1307, USA. *\/\n\n\/* As a special exception, when this file is copied by Bison into a\n Bison output file, you may use that output file without restriction.\n This special exception was added by the Free Software Foundation\n in version 1.24 of Bison. *\/\n\n\/* This is the parser code that is written into each bison parser when\n the %semantic_parser declaration is not specified in the grammar.\n It was written by Richard Stallman by simplifying the hairy parser\n used when %semantic_parser is specified. *\/\n\n\/* All symbols defined below should begin with yy or YY, to avoid\n infringing on user name space. This should be done even for local\n variables, as they might otherwise be expanded by user macros.\n There are some unavoidable exceptions within include files to\n define necessary library symbols; they are noted \"INFRINGES ON\n USER NAME SPACE\" below. *\/\n\n#if ! defined (yyoverflow) || defined (YYERROR_VERBOSE)\n\n\/* The parser invokes alloca or malloc; define the necessary symbols. *\/\n\n# if YYSTACK_USE_ALLOCA\n# define YYSTACK_ALLOC alloca\n# else\n# ifndef YYSTACK_USE_ALLOCA\n# if defined (alloca) || defined (_ALLOCA_H)\n# define YYSTACK_ALLOC alloca\n# else\n# ifdef __GNUC__\n# define YYSTACK_ALLOC __builtin_alloca\n# endif\n# endif\n# endif\n# endif\n\n# ifdef YYSTACK_ALLOC\n \/* Pacify GCC's `empty if-body' warning. *\/\n# define YYSTACK_FREE(Ptr) do { \/* empty *\/; } while (0)\n# else\n# if defined (__STDC__) || defined (__cplusplus)\n# include \/* INFRINGES ON USER NAME SPACE *\/\n# define YYSIZE_T size_t\n# endif\n# define YYSTACK_ALLOC malloc\n# define YYSTACK_FREE free\n# endif\n#endif \/* ! defined (yyoverflow) || defined (YYERROR_VERBOSE) *\/\n\n\n#if (! defined (yyoverflow) \\\n && (! defined (__cplusplus) \\\n\t || (YYLTYPE_IS_TRIVIAL && YYSTYPE_IS_TRIVIAL)))\n\n\/* A type that is properly aligned for any stack member. *\/\nunion yyalloc\n{\n short yyss;\n YYSTYPE yyvs;\n# if YYLSP_NEEDED\n YYLTYPE yyls;\n# endif\n};\n\n\/* The size of the maximum gap between one aligned stack and the next. *\/\n# define YYSTACK_GAP_MAX (sizeof (union yyalloc) - 1)\n\n\/* The size of an array large to enough to hold all stacks, each with\n N elements. *\/\n# if YYLSP_NEEDED\n# define YYSTACK_BYTES(N) \\\n ((N) * (sizeof (short) + sizeof (YYSTYPE) + sizeof (YYLTYPE))\t\\\n + 2 * YYSTACK_GAP_MAX)\n# else\n# define YYSTACK_BYTES(N) \\\n ((N) * (sizeof (short) + sizeof (YYSTYPE))\t\t\t\t\\\n + YYSTACK_GAP_MAX)\n# endif\n\n\/* Copy COUNT objects from FROM to TO. The source and destination do\n not overlap. *\/\n# ifndef YYCOPY\n# if 1 < __GNUC__\n# define YYCOPY(To, From, Count) \\\n __builtin_memcpy (To, From, (Count) * sizeof (*(From)))\n# else\n# define YYCOPY(To, From, Count)\t\t\\\n do\t\t\t\t\t\\\n\t{\t\t\t\t\t\\\n\t register YYSIZE_T yyi;\t\t\\\n\t for (yyi = 0; yyi < (Count); yyi++)\t\\\n\t (To)[yyi] = (From)[yyi];\t\t\\\n\t}\t\t\t\t\t\\\n while (0)\n# endif\n# endif\n\n\/* Relocate STACK from its old location to the new one. The\n local variables YYSIZE and YYSTACKSIZE give the old and new number of\n elements in the stack, and YYPTR gives the new location of the\n stack. Advance YYPTR to a properly aligned location for the next\n stack. *\/\n# define YYSTACK_RELOCATE(Stack)\t\t\t\t\t\\\n do\t\t\t\t\t\t\t\t\t\\\n {\t\t\t\t\t\t\t\t\t\\\n\tYYSIZE_T yynewbytes;\t\t\t\t\t\t\\\n\tYYCOPY (&yyptr->Stack, Stack, yysize);\t\t\t\t\\\n\tStack = &yyptr->Stack;\t\t\t\t\t\t\\\n\tyynewbytes = yystacksize * sizeof (*Stack) + YYSTACK_GAP_MAX;\t\\\n\tyyptr += yynewbytes \/ sizeof (*yyptr);\t\t\t\t\\\n }\t\t\t\t\t\t\t\t\t\\\n while (0)\n\n#endif\n\n\n#if ! defined (YYSIZE_T) && defined (__SIZE_TYPE__)\n# define YYSIZE_T __SIZE_TYPE__\n#endif\n#if ! defined (YYSIZE_T) && defined (size_t)\n# define YYSIZE_T size_t\n#endif\n#if ! defined (YYSIZE_T)\n# if defined (__STDC__) || defined (__cplusplus)\n# include \/* INFRINGES ON USER NAME SPACE *\/\n# define YYSIZE_T size_t\n# endif\n#endif\n#if ! defined (YYSIZE_T)\n# define YYSIZE_T unsigned int\n#endif\n\n#define yyerrok\t\t(yyerrstatus = 0)\n#define yyclearin\t(yychar = YYEMPTY)\n#define YYEMPTY\t\t-2\n#define YYEOF\t\t0\n#define YYACCEPT\tgoto yyacceptlab\n#define YYABORT \tgoto yyabortlab\n#define YYERROR\t\tgoto yyerrlab1\n\/* Like YYERROR except do call yyerror. This remains here temporarily\n to ease the transition to the new meaning of YYERROR, for GCC.\n Once GCC version 2 has supplanted version 1, this can go. *\/\n#define YYFAIL\t\tgoto yyerrlab\n#define YYRECOVERING() (!!yyerrstatus)\n#define YYBACKUP(Token, Value)\t\t\t\t\t\\\ndo\t\t\t\t\t\t\t\t\\\n if (yychar == YYEMPTY && yylen == 1)\t\t\t\t\\\n {\t\t\t\t\t\t\t\t\\\n yychar = (Token);\t\t\t\t\t\t\\\n yylval = (Value);\t\t\t\t\t\t\\\n yychar1 = YYTRANSLATE (yychar);\t\t\t\t\\\n YYPOPSTACK;\t\t\t\t\t\t\\\n goto yybackup;\t\t\t\t\t\t\\\n }\t\t\t\t\t\t\t\t\\\n else\t\t\t\t\t\t\t\t\\\n { \t\t\t\t\t\t\t\t\\\n yyerror (\"syntax error: cannot back up\");\t\t\t\\\n YYERROR;\t\t\t\t\t\t\t\\\n }\t\t\t\t\t\t\t\t\\\nwhile (0)\n\n#define YYTERROR\t1\n#define YYERRCODE\t256\n\n\n\/* YYLLOC_DEFAULT -- Compute the default location (before the actions\n are run).\n\n When YYLLOC_DEFAULT is run, CURRENT is set the location of the\n first token. By default, to implement support for ranges, extend\n its range to the last symbol. *\/\n\n#ifndef YYLLOC_DEFAULT\n# define YYLLOC_DEFAULT(Current, Rhs, N) \t\\\n Current.last_line = Rhs[N].last_line;\t\\\n Current.last_column = Rhs[N].last_column;\n#endif\n\n\n\/* YYLEX -- calling `yylex' with the right arguments. *\/\n\n#if YYPURE\n# if YYLSP_NEEDED\n# ifdef YYLEX_PARAM\n# define YYLEX\t\tyylex (&yylval, &yylloc, YYLEX_PARAM)\n# else\n# define YYLEX\t\tyylex (&yylval, &yylloc)\n# endif\n# else \/* !YYLSP_NEEDED *\/\n# ifdef YYLEX_PARAM\n# define YYLEX\t\tyylex (&yylval, YYLEX_PARAM)\n# else\n# define YYLEX\t\tyylex (&yylval)\n# endif\n# endif \/* !YYLSP_NEEDED *\/\n#else \/* !YYPURE *\/\n# define YYLEX\t\t\tyylex ()\n#endif \/* !YYPURE *\/\n\n\n\/* Enable debugging if requested. *\/\n#if YYDEBUG\n\n# ifndef YYFPRINTF\n# include \/* INFRINGES ON USER NAME SPACE *\/\n# define YYFPRINTF fprintf\n# endif\n\n# define YYDPRINTF(Args)\t\t\t\\\ndo {\t\t\t\t\t\t\\\n if (yydebug)\t\t\t\t\t\\\n YYFPRINTF Args;\t\t\t\t\\\n} while (0)\n\/* Nonzero means print parse trace. It is left uninitialized so that\n multiple parsers can coexist. *\/\nint yydebug;\n#else \/* !YYDEBUG *\/\n# define YYDPRINTF(Args)\n#endif \/* !YYDEBUG *\/\n\n\/* YYINITDEPTH -- initial size of the parser's stacks. *\/\n#ifndef\tYYINITDEPTH\n# define YYINITDEPTH 200\n#endif\n\n\/* YYMAXDEPTH -- maximum size the stacks can grow to (effective only\n if the built-in stack extension method is used).\n\n Do not make this value too large; the results are undefined if\n SIZE_MAX < YYSTACK_BYTES (YYMAXDEPTH)\n evaluated with infinite-precision integer arithmetic. *\/\n\n#if YYMAXDEPTH == 0\n# undef YYMAXDEPTH\n#endif\n\n#ifndef YYMAXDEPTH\n# define YYMAXDEPTH 10000\n#endif\n\f\n#ifdef YYERROR_VERBOSE\n\n# ifndef yystrlen\n# if defined (__GLIBC__) && defined (_STRING_H)\n# define yystrlen strlen\n# else\n\/* Return the length of YYSTR. *\/\nstatic YYSIZE_T\n# if defined (__STDC__) || defined (__cplusplus)\nyystrlen (const char *yystr)\n# else\nyystrlen (yystr)\n const char *yystr;\n# endif\n{\n register const char *yys = yystr;\n\n while (*yys++ != '\\0')\n continue;\n\n return yys - yystr - 1;\n}\n# endif\n# endif\n\n# ifndef yystpcpy\n# if defined (__GLIBC__) && defined (_STRING_H) && defined (_GNU_SOURCE)\n# define yystpcpy stpcpy\n# else\n\/* Copy YYSRC to YYDEST, returning the address of the terminating '\\0' in\n YYDEST. *\/\nstatic char *\n# if defined (__STDC__) || defined (__cplusplus)\nyystpcpy (char *yydest, const char *yysrc)\n# else\nyystpcpy (yydest, yysrc)\n char *yydest;\n const char *yysrc;\n# endif\n{\n register char *yyd = yydest;\n register const char *yys = yysrc;\n\n while ((*yyd++ = *yys++) != '\\0')\n continue;\n\n return yyd - 1;\n}\n# endif\n# endif\n#endif\n\f\n#line 315 \"\/usr\/share\/bison\/bison.simple\"\n\n\n\/* The user can define YYPARSE_PARAM as the name of an argument to be passed\n into yyparse. The argument should have type void *.\n It should actually point to an object.\n Grammar actions can access the variable by casting it\n to the proper pointer type. *\/\n\n#ifdef YYPARSE_PARAM\n# if defined (__STDC__) || defined (__cplusplus)\n# define YYPARSE_PARAM_ARG void *YYPARSE_PARAM\n# define YYPARSE_PARAM_DECL\n# else\n# define YYPARSE_PARAM_ARG YYPARSE_PARAM\n# define YYPARSE_PARAM_DECL void *YYPARSE_PARAM;\n# endif\n#else \/* !YYPARSE_PARAM *\/\n# define YYPARSE_PARAM_ARG\n# define YYPARSE_PARAM_DECL\n#endif \/* !YYPARSE_PARAM *\/\n\n\/* Prevent warning if -Wstrict-prototypes. *\/\n#ifdef __GNUC__\n# ifdef YYPARSE_PARAM\nint yyparse (void *);\n# else\nint yyparse (void);\n# endif\n#endif\n\n\/* YY_DECL_VARIABLES -- depending whether we use a pure parser,\n variables are global, or local to YYPARSE. *\/\n\n#define YY_DECL_NON_LSP_VARIABLES\t\t\t\\\n\/* The lookahead symbol. *\/\t\t\t\t\\\nint yychar;\t\t\t\t\t\t\\\n\t\t\t\t\t\t\t\\\n\/* The semantic value of the lookahead symbol. *\/\t\\\nYYSTYPE yylval;\t\t\t\t\t\t\\\n\t\t\t\t\t\t\t\\\n\/* Number of parse errors so far. *\/\t\t\t\\\nint yynerrs;\n\n#if YYLSP_NEEDED\n# define YY_DECL_VARIABLES\t\t\t\\\nYY_DECL_NON_LSP_VARIABLES\t\t\t\\\n\t\t\t\t\t\t\\\n\/* Location data for the lookahead symbol. *\/\t\\\nYYLTYPE yylloc;\n#else\n# define YY_DECL_VARIABLES\t\t\t\\\nYY_DECL_NON_LSP_VARIABLES\n#endif\n\n\n\/* If nonreentrant, generate the variables here. *\/\n\n#if !YYPURE\nYY_DECL_VARIABLES\n#endif \/* !YYPURE *\/\n\nint\nyyparse (YYPARSE_PARAM_ARG)\n YYPARSE_PARAM_DECL\n{\n \/* If reentrant, generate the variables here. *\/\n#if YYPURE\n YY_DECL_VARIABLES\n#endif \/* !YYPURE *\/\n\n register int yystate;\n register int yyn;\n int yyresult;\n \/* Number of tokens to shift before error messages enabled. *\/\n int yyerrstatus;\n \/* Lookahead token as an internal (translated) token number. *\/\n int yychar1 = 0;\n\n \/* Three stacks and their tools:\n `yyss': related to states,\n `yyvs': related to semantic values,\n `yyls': related to locations.\n\n Refer to the stacks thru separate pointers, to allow yyoverflow\n to reallocate them elsewhere. *\/\n\n \/* The state stack. *\/\n short\tyyssa[YYINITDEPTH];\n short *yyss = yyssa;\n register short *yyssp;\n\n \/* The semantic value stack. *\/\n YYSTYPE yyvsa[YYINITDEPTH];\n YYSTYPE *yyvs = yyvsa;\n register YYSTYPE *yyvsp;\n\n#if YYLSP_NEEDED\n \/* The location stack. *\/\n YYLTYPE yylsa[YYINITDEPTH];\n YYLTYPE *yyls = yylsa;\n YYLTYPE *yylsp;\n#endif\n\n#if YYLSP_NEEDED\n# define YYPOPSTACK (yyvsp--, yyssp--, yylsp--)\n#else\n# define YYPOPSTACK (yyvsp--, yyssp--)\n#endif\n\n YYSIZE_T yystacksize = YYINITDEPTH;\n\n\n \/* The variables used to return semantic value and location from the\n action routines. *\/\n YYSTYPE yyval;\n#if YYLSP_NEEDED\n YYLTYPE yyloc;\n#endif\n\n \/* When reducing, the number of symbols on the RHS of the reduced\n rule. *\/\n int yylen;\n\n YYDPRINTF ((stderr, \"Starting parse\\n\"));\n\n yystate = 0;\n yyerrstatus = 0;\n yynerrs = 0;\n yychar = YYEMPTY;\t\t\/* Cause a token to be read. *\/\n\n \/* Initialize stack pointers.\n Waste one element of value and location stack\n so that they stay on the same level as the state stack.\n The wasted elements are never initialized. *\/\n\n yyssp = yyss;\n yyvsp = yyvs;\n#if YYLSP_NEEDED\n yylsp = yyls;\n#endif\n goto yysetstate;\n\n\/*------------------------------------------------------------.\n| yynewstate -- Push a new state, which is found in yystate. |\n`------------------------------------------------------------*\/\n yynewstate:\n \/* In all cases, when you get here, the value and location stacks\n have just been pushed. so pushing a state here evens the stacks.\n *\/\n yyssp++;\n\n yysetstate:\n *yyssp = yystate;\n\n if (yyssp >= yyss + yystacksize - 1)\n {\n \/* Get the current used size of the three stacks, in elements. *\/\n YYSIZE_T yysize = yyssp - yyss + 1;\n\n#ifdef yyoverflow\n {\n\t\/* Give user a chance to reallocate the stack. Use copies of\n\t these so that the &'s don't force the real ones into\n\t memory. *\/\n\tYYSTYPE *yyvs1 = yyvs;\n\tshort *yyss1 = yyss;\n\n\t\/* Each stack pointer address is followed by the size of the\n\t data in use in that stack, in bytes. *\/\n# if YYLSP_NEEDED\n\tYYLTYPE *yyls1 = yyls;\n\t\/* This used to be a conditional around just the two extra args,\n\t but that might be undefined if yyoverflow is a macro. *\/\n\tyyoverflow (\"parser stack overflow\",\n\t\t &yyss1, yysize * sizeof (*yyssp),\n\t\t &yyvs1, yysize * sizeof (*yyvsp),\n\t\t &yyls1, yysize * sizeof (*yylsp),\n\t\t &yystacksize);\n\tyyls = yyls1;\n# else\n\tyyoverflow (\"parser stack overflow\",\n\t\t &yyss1, yysize * sizeof (*yyssp),\n\t\t &yyvs1, yysize * sizeof (*yyvsp),\n\t\t &yystacksize);\n# endif\n\tyyss = yyss1;\n\tyyvs = yyvs1;\n }\n#else \/* no yyoverflow *\/\n# ifndef YYSTACK_RELOCATE\n goto yyoverflowlab;\n# else\n \/* Extend the stack our own way. *\/\n if (yystacksize >= YYMAXDEPTH)\n\tgoto yyoverflowlab;\n yystacksize *= 2;\n if (yystacksize > YYMAXDEPTH)\n\tyystacksize = YYMAXDEPTH;\n\n {\n\tshort *yyss1 = yyss;\n\tunion yyalloc *yyptr =\n\t (union yyalloc *) YYSTACK_ALLOC (YYSTACK_BYTES (yystacksize));\n\tif (! yyptr)\n\t goto yyoverflowlab;\n\tYYSTACK_RELOCATE (yyss);\n\tYYSTACK_RELOCATE (yyvs);\n# if YYLSP_NEEDED\n\tYYSTACK_RELOCATE (yyls);\n# endif\n# undef YYSTACK_RELOCATE\n\tif (yyss1 != yyssa)\n\t YYSTACK_FREE (yyss1);\n }\n# endif\n#endif \/* no yyoverflow *\/\n\n yyssp = yyss + yysize - 1;\n yyvsp = yyvs + yysize - 1;\n#if YYLSP_NEEDED\n yylsp = yyls + yysize - 1;\n#endif\n\n YYDPRINTF ((stderr, \"Stack size increased to %lu\\n\",\n\t\t (unsigned long int) yystacksize));\n\n if (yyssp >= yyss + yystacksize - 1)\n\tYYABORT;\n }\n\n YYDPRINTF ((stderr, \"Entering state %d\\n\", yystate));\n\n goto yybackup;\n\n\n\/*-----------.\n| yybackup. |\n`-----------*\/\nyybackup:\n\n\/* Do appropriate processing given the current state. *\/\n\/* Read a lookahead token if we need one and don't already have one. *\/\n\/* yyresume: *\/\n\n \/* First try to decide what to do without reference to lookahead token. *\/\n\n yyn = yypact[yystate];\n if (yyn == YYFLAG)\n goto yydefault;\n\n \/* Not known => get a lookahead token if don't already have one. *\/\n\n \/* yychar is either YYEMPTY or YYEOF\n or a valid token in external form. *\/\n\n if (yychar == YYEMPTY)\n {\n YYDPRINTF ((stderr, \"Reading a token: \"));\n yychar = YYLEX;\n }\n\n \/* Convert token to internal form (in yychar1) for indexing tables with *\/\n\n if (yychar <= 0)\t\t\/* This means end of input. *\/\n {\n yychar1 = 0;\n yychar = YYEOF;\t\t\/* Don't call YYLEX any more *\/\n\n YYDPRINTF ((stderr, \"Now at end of input.\\n\"));\n }\n else\n {\n yychar1 = YYTRANSLATE (yychar);\n\n#if YYDEBUG\n \/* We have to keep this `#if YYDEBUG', since we use variables\n\twhich are defined only if `YYDEBUG' is set. *\/\n if (yydebug)\n\t{\n\t YYFPRINTF (stderr, \"Next token is %d (%s\",\n\t\t yychar, yytname[yychar1]);\n\t \/* Give the individual parser a way to print the precise\n\t meaning of a token, for further debugging info. *\/\n# ifdef YYPRINT\n\t YYPRINT (stderr, yychar, yylval);\n# endif\n\t YYFPRINTF (stderr, \")\\n\");\n\t}\n#endif\n }\n\n yyn += yychar1;\n if (yyn < 0 || yyn > YYLAST || yycheck[yyn] != yychar1)\n goto yydefault;\n\n yyn = yytable[yyn];\n\n \/* yyn is what to do for this token type in this state.\n Negative => reduce, -yyn is rule number.\n Positive => shift, yyn is new state.\n New state is final state => don't bother to shift,\n just return success.\n 0, or most negative number => error. *\/\n\n if (yyn < 0)\n {\n if (yyn == YYFLAG)\n\tgoto yyerrlab;\n yyn = -yyn;\n goto yyreduce;\n }\n else if (yyn == 0)\n goto yyerrlab;\n\n if (yyn == YYFINAL)\n YYACCEPT;\n\n \/* Shift the lookahead token. *\/\n YYDPRINTF ((stderr, \"Shifting token %d (%s), \",\n\t yychar, yytname[yychar1]));\n\n \/* Discard the token being shifted unless it is eof. *\/\n if (yychar != YYEOF)\n yychar = YYEMPTY;\n\n *++yyvsp = yylval;\n#if YYLSP_NEEDED\n *++yylsp = yylloc;\n#endif\n\n \/* Count tokens shifted since error; after three, turn off error\n status. *\/\n if (yyerrstatus)\n yyerrstatus--;\n\n yystate = yyn;\n goto yynewstate;\n\n\n\/*-----------------------------------------------------------.\n| yydefault -- do the default action for the current state. |\n`-----------------------------------------------------------*\/\nyydefault:\n yyn = yydefact[yystate];\n if (yyn == 0)\n goto yyerrlab;\n goto yyreduce;\n\n\n\/*-----------------------------.\n| yyreduce -- Do a reduction. |\n`-----------------------------*\/\nyyreduce:\n \/* yyn is the number of a rule to reduce with. *\/\n yylen = yyr2[yyn];\n\n \/* If YYLEN is nonzero, implement the default value of the action:\n `$$ = $1'.\n\n Otherwise, the following line sets YYVAL to the semantic value of\n the lookahead token. This behavior is undocumented and Bison\n users should not rely upon it. Assigning to YYVAL\n unconditionally makes the parser a bit smaller, and it avoids a\n GCC warning that YYVAL may be used uninitialized. *\/\n yyval = yyvsp[1-yylen];\n\n#if YYLSP_NEEDED\n \/* Similarly for the default location. Let the user run additional\n commands if for instance locations are ranges. *\/\n yyloc = yylsp[1-yylen];\n YYLLOC_DEFAULT (yyloc, (yylsp - yylen), yylen);\n#endif\n\n#if YYDEBUG\n \/* We have to keep this `#if YYDEBUG', since we use variables which\n are defined only if `YYDEBUG' is set. *\/\n if (yydebug)\n {\n int yyi;\n\n YYFPRINTF (stderr, \"Reducing via rule %d (line %d), \",\n\t\t yyn, yyrline[yyn]);\n\n \/* Print the symbols being reduced, and their result. *\/\n for (yyi = yyprhs[yyn]; yyrhs[yyi] > 0; yyi++)\n\tYYFPRINTF (stderr, \"%s \", yytname[yyrhs[yyi]]);\n YYFPRINTF (stderr, \" -> %s\\n\", yytname[yyr1[yyn]]);\n }\n#endif\n\n switch (yyn) {\n\ncase 3:\n#line 168 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyHaveTime++;\n\t;\n break;}\ncase 4:\n#line 171 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyHaveZone++;\n\t;\n break;}\ncase 5:\n#line 174 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyHaveDate++;\n\t;\n break;}\ncase 6:\n#line 177 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyHaveDay++;\n\t;\n break;}\ncase 7:\n#line 180 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyHaveRel++;\n\t;\n break;}\ncase 9:\n#line 186 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyHour = yyvsp[-1].Number;\n\t yyMinutes = 0;\n\t yySeconds = 0;\n\t yyMeridian = yyvsp[0].Meridian;\n\t;\n break;}\ncase 10:\n#line 192 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyHour = yyvsp[-3].Number;\n\t yyMinutes = yyvsp[-1].Number;\n\t yySeconds = 0;\n\t yyMeridian = yyvsp[0].Meridian;\n\t;\n break;}\ncase 11:\n#line 198 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyHour = yyvsp[-3].Number;\n\t yyMinutes = yyvsp[-1].Number;\n\t yyMeridian = MER24;\n\t yyDSTmode = DSToff;\n\t yyTimezone = - (yyvsp[0].Number % 100 + (yyvsp[0].Number \/ 100) * 60);\n\t;\n break;}\ncase 12:\n#line 205 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyHour = yyvsp[-5].Number;\n\t yyMinutes = yyvsp[-3].Number;\n\t yySeconds = yyvsp[-1].Number;\n\t yyMeridian = yyvsp[0].Meridian;\n\t;\n break;}\ncase 13:\n#line 211 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyHour = yyvsp[-5].Number;\n\t yyMinutes = yyvsp[-3].Number;\n\t yySeconds = yyvsp[-1].Number;\n\t yyMeridian = MER24;\n\t yyDSTmode = DSToff;\n\t yyTimezone = - (yyvsp[0].Number % 100 + (yyvsp[0].Number \/ 100) * 60);\n\t;\n break;}\ncase 14:\n#line 221 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyTimezone = yyvsp[0].Number;\n\t yyDSTmode = DSToff;\n\t;\n break;}\ncase 15:\n#line 225 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyTimezone = yyvsp[0].Number;\n\t yyDSTmode = DSTon;\n\t;\n break;}\ncase 16:\n#line 230 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyTimezone = yyvsp[-1].Number;\n\t yyDSTmode = DSTon;\n\t;\n break;}\ncase 17:\n#line 236 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyDayOrdinal = 1;\n\t yyDayNumber = yyvsp[0].Number;\n\t;\n break;}\ncase 18:\n#line 240 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyDayOrdinal = 1;\n\t yyDayNumber = yyvsp[-1].Number;\n\t;\n break;}\ncase 19:\n#line 244 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyDayOrdinal = yyvsp[-1].Number;\n\t yyDayNumber = yyvsp[0].Number;\n\t;\n break;}\ncase 20:\n#line 250 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyMonth = yyvsp[-2].Number;\n\t yyDay = yyvsp[0].Number;\n\t;\n break;}\ncase 21:\n#line 254 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t if (yyvsp[-4].Number >= 100) {\n\t\tyyYear = yyvsp[-4].Number;\n\t\tyyMonth = yyvsp[-2].Number;\n\t\tyyDay = yyvsp[0].Number;\n\t } else {\n\t\tyyMonth = yyvsp[-4].Number;\n\t\tyyDay = yyvsp[-2].Number;\n\t\tyyYear = yyvsp[0].Number;\n\t }\n\t;\n break;}\ncase 22:\n#line 265 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t \/* ISO 8601 format. yyyy-mm-dd. *\/\n\t yyYear = yyvsp[-2].Number;\n\t yyMonth = -yyvsp[-1].Number;\n\t yyDay = -yyvsp[0].Number;\n\t;\n break;}\ncase 23:\n#line 271 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t \/* e.g. 17-JUN-1992. *\/\n\t yyDay = yyvsp[-2].Number;\n\t yyMonth = yyvsp[-1].Number;\n\t yyYear = -yyvsp[0].Number;\n\t;\n break;}\ncase 24:\n#line 277 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyMonth = yyvsp[-1].Number;\n\t yyDay = yyvsp[0].Number;\n\t;\n break;}\ncase 25:\n#line 281 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyMonth = yyvsp[-3].Number;\n\t yyDay = yyvsp[-2].Number;\n\t yyYear = yyvsp[0].Number;\n\t;\n break;}\ncase 26:\n#line 286 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyMonth = yyvsp[0].Number;\n\t yyDay = yyvsp[-1].Number;\n\t;\n break;}\ncase 27:\n#line 290 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyMonth = yyvsp[-1].Number;\n\t yyDay = yyvsp[-2].Number;\n\t yyYear = yyvsp[0].Number;\n\t;\n break;}\ncase 28:\n#line 297 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyRelSeconds = -yyRelSeconds;\n\t yyRelMonth = -yyRelMonth;\n\t;\n break;}\ncase 30:\n#line 304 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyRelSeconds += yyvsp[-1].Number * yyvsp[0].Number * 60L;\n\t;\n break;}\ncase 31:\n#line 307 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyRelSeconds += yyvsp[-1].Number * yyvsp[0].Number * 60L;\n\t;\n break;}\ncase 32:\n#line 310 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyRelSeconds += yyvsp[0].Number * 60L;\n\t;\n break;}\ncase 33:\n#line 313 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyRelSeconds += yyvsp[-1].Number;\n\t;\n break;}\ncase 34:\n#line 316 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyRelSeconds += yyvsp[-1].Number;\n\t;\n break;}\ncase 35:\n#line 319 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyRelSeconds++;\n\t;\n break;}\ncase 36:\n#line 322 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyRelMonth += yyvsp[-1].Number * yyvsp[0].Number;\n\t;\n break;}\ncase 37:\n#line 325 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyRelMonth += yyvsp[-1].Number * yyvsp[0].Number;\n\t;\n break;}\ncase 38:\n#line 328 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyRelMonth += yyvsp[0].Number;\n\t;\n break;}\ncase 39:\n#line 333 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t if (yyHaveTime && yyHaveDate && !yyHaveRel)\n\t\tyyYear = yyvsp[0].Number;\n\t else {\n\t\tif(yyvsp[0].Number>10000) {\n\t\t yyHaveDate++;\n\t\t yyDay= (yyvsp[0].Number)%100;\n\t\t yyMonth= (yyvsp[0].Number\/100)%100;\n\t\t yyYear = yyvsp[0].Number\/10000;\n\t\t}\n\t\telse {\n\t\t yyHaveTime++;\n\t\t if (yyvsp[0].Number < 100) {\n\t\t\tyyHour = yyvsp[0].Number;\n\t\t\tyyMinutes = 0;\n\t\t }\n\t\t else {\n\t\t \tyyHour = yyvsp[0].Number \/ 100;\n\t\t \tyyMinutes = yyvsp[0].Number % 100;\n\t\t }\n\t\t yySeconds = 0;\n\t\t yyMeridian = MER24;\n\t }\n\t }\n\t;\n break;}\ncase 40:\n#line 360 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyval.Meridian = MER24;\n\t;\n break;}\ncase 41:\n#line 363 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyval.Meridian = yyvsp[0].Meridian;\n\t;\n break;}\n}\n\n#line 705 \"\/usr\/share\/bison\/bison.simple\"\n\n\f\n yyvsp -= yylen;\n yyssp -= yylen;\n#if YYLSP_NEEDED\n yylsp -= yylen;\n#endif\n\n#if YYDEBUG\n if (yydebug)\n {\n short *yyssp1 = yyss - 1;\n YYFPRINTF (stderr, \"state stack now\");\n while (yyssp1 != yyssp)\n\tYYFPRINTF (stderr, \" %d\", *++yyssp1);\n YYFPRINTF (stderr, \"\\n\");\n }\n#endif\n\n *++yyvsp = yyval;\n#if YYLSP_NEEDED\n *++yylsp = yyloc;\n#endif\n\n \/* Now `shift' the result of the reduction. Determine what state\n that goes to, based on the state we popped back to and the rule\n number reduced by. *\/\n\n yyn = yyr1[yyn];\n\n yystate = yypgoto[yyn - YYNTBASE] + *yyssp;\n if (yystate >= 0 && yystate <= YYLAST && yycheck[yystate] == *yyssp)\n yystate = yytable[yystate];\n else\n yystate = yydefgoto[yyn - YYNTBASE];\n\n goto yynewstate;\n\n\n\/*------------------------------------.\n| yyerrlab -- here on detecting error |\n`------------------------------------*\/\nyyerrlab:\n \/* If not already recovering from an error, report this error. *\/\n if (!yyerrstatus)\n {\n ++yynerrs;\n\n#ifdef YYERROR_VERBOSE\n yyn = yypact[yystate];\n\n if (yyn > YYFLAG && yyn < YYLAST)\n\t{\n\t YYSIZE_T yysize = 0;\n\t char *yymsg;\n\t int yyx, yycount;\n\n\t yycount = 0;\n\t \/* Start YYX at -YYN if negative to avoid negative indexes in\n\t YYCHECK. *\/\n\t for (yyx = yyn < 0 ? -yyn : 0;\n\t yyx < (int) (sizeof (yytname) \/ sizeof (char *)); yyx++)\n\t if (yycheck[yyx + yyn] == yyx)\n\t yysize += yystrlen (yytname[yyx]) + 15, yycount++;\n\t yysize += yystrlen (\"parse error, unexpected \") + 1;\n\t yysize += yystrlen (yytname[YYTRANSLATE (yychar)]);\n\t yymsg = (char *) YYSTACK_ALLOC (yysize);\n\t if (yymsg != 0)\n\t {\n\t char *yyp = yystpcpy (yymsg, \"parse error, unexpected \");\n\t yyp = yystpcpy (yyp, yytname[YYTRANSLATE (yychar)]);\n\n\t if (yycount < 5)\n\t\t{\n\t\t yycount = 0;\n\t\t for (yyx = yyn < 0 ? -yyn : 0;\n\t\t yyx < (int) (sizeof (yytname) \/ sizeof (char *));\n\t\t yyx++)\n\t\t if (yycheck[yyx + yyn] == yyx)\n\t\t {\n\t\t\tconst char *yyq = ! yycount ? \", expecting \" : \" or \";\n\t\t\tyyp = yystpcpy (yyp, yyq);\n\t\t\tyyp = yystpcpy (yyp, yytname[yyx]);\n\t\t\tyycount++;\n\t\t }\n\t\t}\n\t yyerror (yymsg);\n\t YYSTACK_FREE (yymsg);\n\t }\n\t else\n\t yyerror (\"parse error; also virtual memory exhausted\");\n\t}\n else\n#endif \/* defined (YYERROR_VERBOSE) *\/\n\tyyerror (\"parse error\");\n }\n goto yyerrlab1;\n\n\n\/*--------------------------------------------------.\n| yyerrlab1 -- error raised explicitly by an action |\n`--------------------------------------------------*\/\nyyerrlab1:\n if (yyerrstatus == 3)\n {\n \/* If just tried and failed to reuse lookahead token after an\n\t error, discard it. *\/\n\n \/* return failure if at end of input *\/\n if (yychar == YYEOF)\n\tYYABORT;\n YYDPRINTF ((stderr, \"Discarding token %d (%s).\\n\",\n\t\t yychar, yytname[yychar1]));\n yychar = YYEMPTY;\n }\n\n \/* Else will try to reuse lookahead token after shifting the error\n token. *\/\n\n yyerrstatus = 3;\t\t\/* Each real token shifted decrements this *\/\n\n goto yyerrhandle;\n\n\n\/*-------------------------------------------------------------------.\n| yyerrdefault -- current state does not do anything special for the |\n| error token. |\n`-------------------------------------------------------------------*\/\nyyerrdefault:\n#if 0\n \/* This is wrong; only states that explicitly want error tokens\n should shift them. *\/\n\n \/* If its default is to accept any token, ok. Otherwise pop it. *\/\n yyn = yydefact[yystate];\n if (yyn)\n goto yydefault;\n#endif\n\n\n\/*---------------------------------------------------------------.\n| yyerrpop -- pop the current state because it cannot handle the |\n| error token |\n`---------------------------------------------------------------*\/\nyyerrpop:\n if (yyssp == yyss)\n YYABORT;\n yyvsp--;\n yystate = *--yyssp;\n#if YYLSP_NEEDED\n yylsp--;\n#endif\n\n#if YYDEBUG\n if (yydebug)\n {\n short *yyssp1 = yyss - 1;\n YYFPRINTF (stderr, \"Error: state stack now\");\n while (yyssp1 != yyssp)\n\tYYFPRINTF (stderr, \" %d\", *++yyssp1);\n YYFPRINTF (stderr, \"\\n\");\n }\n#endif\n\n\/*--------------.\n| yyerrhandle. |\n`--------------*\/\nyyerrhandle:\n yyn = yypact[yystate];\n if (yyn == YYFLAG)\n goto yyerrdefault;\n\n yyn += YYTERROR;\n if (yyn < 0 || yyn > YYLAST || yycheck[yyn] != YYTERROR)\n goto yyerrdefault;\n\n yyn = yytable[yyn];\n if (yyn < 0)\n {\n if (yyn == YYFLAG)\n\tgoto yyerrpop;\n yyn = -yyn;\n goto yyreduce;\n }\n else if (yyn == 0)\n goto yyerrpop;\n\n if (yyn == YYFINAL)\n YYACCEPT;\n\n YYDPRINTF ((stderr, \"Shifting error token, \"));\n\n *++yyvsp = yylval;\n#if YYLSP_NEEDED\n *++yylsp = yylloc;\n#endif\n\n yystate = yyn;\n goto yynewstate;\n\n\n\/*-------------------------------------.\n| yyacceptlab -- YYACCEPT comes here. |\n`-------------------------------------*\/\nyyacceptlab:\n yyresult = 0;\n goto yyreturn;\n\n\/*-----------------------------------.\n| yyabortlab -- YYABORT comes here. |\n`-----------------------------------*\/\nyyabortlab:\n yyresult = 1;\n goto yyreturn;\n\n\/*---------------------------------------------.\n| yyoverflowab -- parser overflow comes here. |\n`---------------------------------------------*\/\nyyoverflowlab:\n yyerror (\"parser stack overflow\");\n yyresult = 2;\n \/* Fall through. *\/\n\nyyreturn:\n#ifndef yyoverflow\n if (yyss != yyssa)\n YYSTACK_FREE (yyss);\n#endif\n return yyresult;\n}\n#line 368 \"subversion\/libsvn_subr\/getdate.y\"\n\n\n\/* Month and day table. *\/\nstatic TABLE const MonthDayTable[] = {\n { \"january\",\ttMONTH, 1 },\n { \"february\",\ttMONTH, 2 },\n { \"march\",\t\ttMONTH, 3 },\n { \"april\",\t\ttMONTH, 4 },\n { \"may\",\t\ttMONTH, 5 },\n { \"june\",\t\ttMONTH, 6 },\n { \"july\",\t\ttMONTH, 7 },\n { \"august\",\t\ttMONTH, 8 },\n { \"september\",\ttMONTH, 9 },\n { \"sept\",\t\ttMONTH, 9 },\n { \"october\",\ttMONTH, 10 },\n { \"november\",\ttMONTH, 11 },\n { \"december\",\ttMONTH, 12 },\n { \"sunday\",\t\ttDAY, 0 },\n { \"monday\",\t\ttDAY, 1 },\n { \"tuesday\",\ttDAY, 2 },\n { \"tues\",\t\ttDAY, 2 },\n { \"wednesday\",\ttDAY, 3 },\n { \"wednes\",\t\ttDAY, 3 },\n { \"thursday\",\ttDAY, 4 },\n { \"thur\",\t\ttDAY, 4 },\n { \"thurs\",\t\ttDAY, 4 },\n { \"friday\",\t\ttDAY, 5 },\n { \"saturday\",\ttDAY, 6 },\n { NULL }\n};\n\n\/* Time units table. *\/\nstatic TABLE const UnitsTable[] = {\n { \"year\",\t\ttMONTH_UNIT,\t12 },\n { \"month\",\t\ttMONTH_UNIT,\t1 },\n { \"fortnight\",\ttMINUTE_UNIT,\t14 * 24 * 60 },\n { \"week\",\t\ttMINUTE_UNIT,\t7 * 24 * 60 },\n { \"day\",\t\ttMINUTE_UNIT,\t1 * 24 * 60 },\n { \"hour\",\t\ttMINUTE_UNIT,\t60 },\n { \"minute\",\t\ttMINUTE_UNIT,\t1 },\n { \"min\",\t\ttMINUTE_UNIT,\t1 },\n { \"second\",\t\ttSEC_UNIT,\t1 },\n { \"sec\",\t\ttSEC_UNIT,\t1 },\n { NULL }\n};\n\n\/* Assorted relative-time words. *\/\nstatic TABLE const OtherTable[] = {\n { \"tomorrow\",\ttMINUTE_UNIT,\t1 * 24 * 60 },\n { \"yesterday\",\ttMINUTE_UNIT,\t-1 * 24 * 60 },\n { \"today\",\t\ttMINUTE_UNIT,\t0 },\n { \"now\",\t\ttMINUTE_UNIT,\t0 },\n { \"last\",\t\ttUNUMBER,\t-1 },\n { \"this\",\t\ttMINUTE_UNIT,\t0 },\n { \"next\",\t\ttUNUMBER,\t2 },\n { \"first\",\t\ttUNUMBER,\t1 },\n\/* { \"second\",\t\ttUNUMBER,\t2 }, *\/\n { \"third\",\t\ttUNUMBER,\t3 },\n { \"fourth\",\t\ttUNUMBER,\t4 },\n { \"fifth\",\t\ttUNUMBER,\t5 },\n { \"sixth\",\t\ttUNUMBER,\t6 },\n { \"seventh\",\ttUNUMBER,\t7 },\n { \"eighth\",\t\ttUNUMBER,\t8 },\n { \"ninth\",\t\ttUNUMBER,\t9 },\n { \"tenth\",\t\ttUNUMBER,\t10 },\n { \"eleventh\",\ttUNUMBER,\t11 },\n { \"twelfth\",\ttUNUMBER,\t12 },\n { \"ago\",\t\ttAGO,\t1 },\n { NULL }\n};\n\n\/* The timezone table. *\/\n\/* Some of these are commented out because a time_t can't store a float. *\/\nstatic TABLE const TimezoneTable[] = {\n { \"gmt\",\ttZONE, HOUR( 0) },\t\/* Greenwich Mean *\/\n { \"ut\",\ttZONE, HOUR( 0) },\t\/* Universal (Coordinated) *\/\n { \"utc\",\ttZONE, HOUR( 0) },\n { \"wet\",\ttZONE, HOUR( 0) },\t\/* Western European *\/\n { \"bst\",\ttDAYZONE, HOUR( 0) },\t\/* British Summer *\/\n { \"wat\",\ttZONE, HOUR( 1) },\t\/* West Africa *\/\n { \"at\",\ttZONE, HOUR( 2) },\t\/* Azores *\/\n#if\t0\n \/* For completeness. BST is also British Summer, and GST is\n * also Guam Standard. *\/\n { \"bst\",\ttZONE, HOUR( 3) },\t\/* Brazil Standard *\/\n { \"gst\",\ttZONE, HOUR( 3) },\t\/* Greenland Standard *\/\n#endif\n#if 0\n { \"nft\",\ttZONE, HOUR(3.5) },\t\/* Newfoundland *\/\n { \"nst\",\ttZONE, HOUR(3.5) },\t\/* Newfoundland Standard *\/\n { \"ndt\",\ttDAYZONE, HOUR(3.5) },\t\/* Newfoundland Daylight *\/\n#endif\n { \"ast\",\ttZONE, HOUR( 4) },\t\/* Atlantic Standard *\/\n { \"adt\",\ttDAYZONE, HOUR( 4) },\t\/* Atlantic Daylight *\/\n { \"est\",\ttZONE, HOUR( 5) },\t\/* Eastern Standard *\/\n { \"edt\",\ttDAYZONE, HOUR( 5) },\t\/* Eastern Daylight *\/\n { \"cst\",\ttZONE, HOUR( 6) },\t\/* Central Standard *\/\n { \"cdt\",\ttDAYZONE, HOUR( 6) },\t\/* Central Daylight *\/\n { \"mst\",\ttZONE, HOUR( 7) },\t\/* Mountain Standard *\/\n { \"mdt\",\ttDAYZONE, HOUR( 7) },\t\/* Mountain Daylight *\/\n { \"pst\",\ttZONE, HOUR( 8) },\t\/* Pacific Standard *\/\n { \"pdt\",\ttDAYZONE, HOUR( 8) },\t\/* Pacific Daylight *\/\n { \"yst\",\ttZONE, HOUR( 9) },\t\/* Yukon Standard *\/\n { \"ydt\",\ttDAYZONE, HOUR( 9) },\t\/* Yukon Daylight *\/\n { \"hst\",\ttZONE, HOUR(10) },\t\/* Hawaii Standard *\/\n { \"hdt\",\ttDAYZONE, HOUR(10) },\t\/* Hawaii Daylight *\/\n { \"cat\",\ttZONE, HOUR(10) },\t\/* Central Alaska *\/\n { \"ahst\",\ttZONE, HOUR(10) },\t\/* Alaska-Hawaii Standard *\/\n { \"nt\",\ttZONE, HOUR(11) },\t\/* Nome *\/\n { \"idlw\",\ttZONE, HOUR(12) },\t\/* International Date Line West *\/\n { \"cet\",\ttZONE, -HOUR(1) },\t\/* Central European *\/\n { \"met\",\ttZONE, -HOUR(1) },\t\/* Middle European *\/\n { \"mewt\",\ttZONE, -HOUR(1) },\t\/* Middle European Winter *\/\n { \"mest\",\ttDAYZONE, -HOUR(1) },\t\/* Middle European Summer *\/\n { \"swt\",\ttZONE, -HOUR(1) },\t\/* Swedish Winter *\/\n { \"sst\",\ttDAYZONE, -HOUR(1) },\t\/* Swedish Summer *\/\n { \"fwt\",\ttZONE, -HOUR(1) },\t\/* French Winter *\/\n { \"fst\",\ttDAYZONE, -HOUR(1) },\t\/* French Summer *\/\n { \"eet\",\ttZONE, -HOUR(2) },\t\/* Eastern Europe, USSR Zone 1 *\/\n { \"bt\",\ttZONE, -HOUR(3) },\t\/* Baghdad, USSR Zone 2 *\/\n#if 0\n { \"it\",\ttZONE, -HOUR(3.5) },\/* Iran *\/\n#endif\n { \"zp4\",\ttZONE, -HOUR(4) },\t\/* USSR Zone 3 *\/\n { \"zp5\",\ttZONE, -HOUR(5) },\t\/* USSR Zone 4 *\/\n#if 0\n { \"ist\",\ttZONE, -HOUR(5.5) },\/* Indian Standard *\/\n#endif\n { \"zp6\",\ttZONE, -HOUR(6) },\t\/* USSR Zone 5 *\/\n#if\t0\n \/* For completeness. NST is also Newfoundland Stanard, and SST is\n * also Swedish Summer. *\/\n { \"nst\",\ttZONE, -HOUR(6.5) },\/* North Sumatra *\/\n { \"sst\",\ttZONE, -HOUR(7) },\t\/* South Sumatra, USSR Zone 6 *\/\n#endif\t\/* 0 *\/\n { \"wast\",\ttZONE, -HOUR(7) },\t\/* West Australian Standard *\/\n { \"wadt\",\ttDAYZONE, -HOUR(7) },\t\/* West Australian Daylight *\/\n#if 0\n { \"jt\",\ttZONE, -HOUR(7.5) },\/* Java (3pm in Cronusland!) *\/\n#endif\n { \"cct\",\ttZONE, -HOUR(8) },\t\/* China Coast, USSR Zone 7 *\/\n { \"jst\",\ttZONE, -HOUR(9) },\t\/* Japan Standard, USSR Zone 8 *\/\n#if 0\n { \"cast\",\ttZONE, -HOUR(9.5) },\/* Central Australian Standard *\/\n { \"cadt\",\ttDAYZONE, -HOUR(9.5) },\/* Central Australian Daylight *\/\n#endif\n { \"east\",\ttZONE, -HOUR(10) },\t\/* Eastern Australian Standard *\/\n { \"eadt\",\ttDAYZONE, -HOUR(10) },\t\/* Eastern Australian Daylight *\/\n { \"gst\",\ttZONE, -HOUR(10) },\t\/* Guam Standard, USSR Zone 9 *\/\n { \"nzt\",\ttZONE, -HOUR(12) },\t\/* New Zealand *\/\n { \"nzst\",\ttZONE, -HOUR(12) },\t\/* New Zealand Standard *\/\n { \"nzdt\",\ttDAYZONE, -HOUR(12) },\t\/* New Zealand Daylight *\/\n { \"idle\",\ttZONE, -HOUR(12) },\t\/* International Date Line East *\/\n { NULL }\n};\n\n\/* Military timezone table. *\/\nstatic TABLE const MilitaryTable[] = {\n { \"a\",\ttZONE,\tHOUR( 1) },\n { \"b\",\ttZONE,\tHOUR( 2) },\n { \"c\",\ttZONE,\tHOUR( 3) },\n { \"d\",\ttZONE,\tHOUR( 4) },\n { \"e\",\ttZONE,\tHOUR( 5) },\n { \"f\",\ttZONE,\tHOUR( 6) },\n { \"g\",\ttZONE,\tHOUR( 7) },\n { \"h\",\ttZONE,\tHOUR( 8) },\n { \"i\",\ttZONE,\tHOUR( 9) },\n { \"k\",\ttZONE,\tHOUR( 10) },\n { \"l\",\ttZONE,\tHOUR( 11) },\n { \"m\",\ttZONE,\tHOUR( 12) },\n { \"n\",\ttZONE,\tHOUR(- 1) },\n { \"o\",\ttZONE,\tHOUR(- 2) },\n { \"p\",\ttZONE,\tHOUR(- 3) },\n { \"q\",\ttZONE,\tHOUR(- 4) },\n { \"r\",\ttZONE,\tHOUR(- 5) },\n { \"s\",\ttZONE,\tHOUR(- 6) },\n { \"t\",\ttZONE,\tHOUR(- 7) },\n { \"u\",\ttZONE,\tHOUR(- 8) },\n { \"v\",\ttZONE,\tHOUR(- 9) },\n { \"w\",\ttZONE,\tHOUR(-10) },\n { \"x\",\ttZONE,\tHOUR(-11) },\n { \"y\",\ttZONE,\tHOUR(-12) },\n { \"z\",\ttZONE,\tHOUR( 0) },\n { NULL }\n};\n\n\f\n\n\n\/* ARGSUSED *\/\nstatic int\nyyerror(s)\n const char\t*s;\n{\n return 0;\n}\n\n\nstatic time_t\nToSeconds(time_t Hours,\n time_t Minutes,\n time_t Seconds,\n MERIDIAN Meridian)\n{\n if (Minutes < 0 || Minutes > 59 || Seconds < 0 || Seconds > 59)\n\treturn -1;\n switch (Meridian) {\n case MER24:\n\tif (Hours < 0 || Hours > 23)\n\t return -1;\n\treturn (Hours * 60L + Minutes) * 60L + Seconds;\n case MERam:\n\tif (Hours < 1 || Hours > 12)\n\t return -1;\n\tif (Hours == 12)\n\t Hours = 0;\n\treturn (Hours * 60L + Minutes) * 60L + Seconds;\n case MERpm:\n\tif (Hours < 1 || Hours > 12)\n\t return -1;\n\tif (Hours == 12)\n\t Hours = 0;\n\treturn ((Hours + 12) * 60L + Minutes) * 60L + Seconds;\n default:\n\tabort ();\n }\n \/* NOTREACHED *\/\n}\n\n\n\/* Year is either\n * A negative number, which means to use its absolute value (why?)\n * A number from 0 to 99, which means a year from 1900 to 1999, or\n * The actual year (>=100). *\/\nstatic time_t\nConvert (time_t Month,\n time_t Day,\n time_t Year,\n time_t Hours,\n time_t Minutes,\n time_t Seconds,\n MERIDIAN Meridian,\n DSTMODE DSTmode)\n{\n static int DaysInMonth[12] = {\n\t31, 0, 31, 30, 31, 30, 31, 31, 30, 31, 30, 31\n };\n time_t\ttod;\n time_t\tJulian;\n int\t\ti;\n\n if (Year < 0)\n\tYear = -Year;\n if (Year < 69)\n\tYear += 2000;\n else if (Year < 100)\n\tYear += 1900;\n DaysInMonth[1] = Year % 4 == 0 && (Year % 100 != 0 || Year % 400 == 0)\n\t\t ? 29 : 28;\n \/* Checking for 2038 bogusly assumes that time_t is 32 bits. But\n I'm too lazy to try to check for time_t overflow in another way. *\/\n if (Year < EPOCH || Year > 2038\n || Month < 1 || Month > 12\n \/* Lint fluff: \"conversion from long may lose accuracy\" *\/\n || Day < 1 || Day > DaysInMonth[(int)--Month])\n\treturn -1;\n\n for (Julian = Day - 1, i = 0; i < Month; i++)\n\tJulian += DaysInMonth[i];\n for (i = EPOCH; i < Year; i++)\n\tJulian += 365 + (i % 4 == 0);\n Julian *= SECSPERDAY;\n Julian += yyTimezone * 60L;\n if ((tod = ToSeconds(Hours, Minutes, Seconds, Meridian)) < 0)\n\treturn -1;\n Julian += tod;\n if (DSTmode == DSTon\n || (DSTmode == DSTmaybe && localtime(&Julian)->tm_isdst))\n\tJulian -= 60 * 60;\n return Julian;\n}\n\n\nstatic time_t\nDSTcorrect(time_t Start, time_t Future)\n{\n time_t\tStartDay;\n time_t\tFutureDay;\n\n StartDay = (localtime(&Start)->tm_hour + 1) % 24;\n FutureDay = (localtime(&Future)->tm_hour + 1) % 24;\n return (Future - Start) + (StartDay - FutureDay) * 60L * 60L;\n}\n\n\nstatic time_t\nRelativeDate(time_t Start, time_t DayOrdinal, time_t DayNumber)\n{\n struct tm\t*tm;\n time_t\tnow;\n\n now = Start;\n tm = localtime(&now);\n now += SECSPERDAY * ((DayNumber - tm->tm_wday + 7) % 7);\n now += 7 * SECSPERDAY * (DayOrdinal <= 0 ? DayOrdinal : DayOrdinal - 1);\n return DSTcorrect(Start, now);\n}\n\n\nstatic time_t\nRelativeMonth(time_t Start, time_t RelMonth)\n{\n struct tm\t*tm;\n time_t\tMonth;\n time_t\tYear;\n\n if (RelMonth == 0)\n\treturn 0;\n tm = localtime(&Start);\n Month = 12 * (tm->tm_year + 1900) + tm->tm_mon + RelMonth;\n Year = Month \/ 12;\n Month = Month % 12 + 1;\n return DSTcorrect(Start,\n\t Convert(Month, (time_t)tm->tm_mday, Year,\n\t\t(time_t)tm->tm_hour, (time_t)tm->tm_min, (time_t)tm->tm_sec,\n\t\tMER24, DSTmaybe));\n}\n\n\nstatic int\nLookupWord(char *buff)\n{\n register char\t*p;\n register char\t*q;\n register const TABLE\t*tp;\n int\t\t\ti;\n int\t\t\tabbrev;\n\n \/* Make it lowercase. *\/\n for (p = buff; *p; p++)\n\tif (isupper(*p))\n\t *p = tolower(*p);\n\n if (strcmp(buff, \"am\") == 0 || strcmp(buff, \"a.m.\") == 0) {\n\tyylval.Meridian = MERam;\n\treturn tMERIDIAN;\n }\n if (strcmp(buff, \"pm\") == 0 || strcmp(buff, \"p.m.\") == 0) {\n\tyylval.Meridian = MERpm;\n\treturn tMERIDIAN;\n }\n\n \/* See if we have an abbreviation for a month. *\/\n if (strlen(buff) == 3)\n\tabbrev = 1;\n else if (strlen(buff) == 4 && buff[3] == '.') {\n\tabbrev = 1;\n\tbuff[3] = '\\0';\n }\n else\n\tabbrev = 0;\n\n for (tp = MonthDayTable; tp->name; tp++) {\n\tif (abbrev) {\n\t if (strncmp(buff, tp->name, 3) == 0) {\n\t\tyylval.Number = tp->value;\n\t\treturn tp->type;\n\t }\n\t}\n\telse if (strcmp(buff, tp->name) == 0) {\n\t yylval.Number = tp->value;\n\t return tp->type;\n\t}\n }\n\n for (tp = TimezoneTable; tp->name; tp++)\n\tif (strcmp(buff, tp->name) == 0) {\n\t yylval.Number = tp->value;\n\t return tp->type;\n\t}\n\n if (strcmp(buff, \"dst\") == 0) \n\treturn tDST;\n\n for (tp = UnitsTable; tp->name; tp++)\n\tif (strcmp(buff, tp->name) == 0) {\n\t yylval.Number = tp->value;\n\t return tp->type;\n\t}\n\n \/* Strip off any plural and try the units table again. *\/\n i = strlen(buff) - 1;\n if (buff[i] == 's') {\n\tbuff[i] = '\\0';\n\tfor (tp = UnitsTable; tp->name; tp++)\n\t if (strcmp(buff, tp->name) == 0) {\n\t\tyylval.Number = tp->value;\n\t\treturn tp->type;\n\t }\n\tbuff[i] = 's';\t\t\/* Put back for \"this\" in OtherTable. *\/\n }\n\n for (tp = OtherTable; tp->name; tp++)\n\tif (strcmp(buff, tp->name) == 0) {\n\t yylval.Number = tp->value;\n\t return tp->type;\n\t}\n\n \/* Military timezones. *\/\n if (buff[1] == '\\0' && isalpha(*buff)) {\n\tfor (tp = MilitaryTable; tp->name; tp++)\n\t if (strcmp(buff, tp->name) == 0) {\n\t\tyylval.Number = tp->value;\n\t\treturn tp->type;\n\t }\n }\n\n \/* Drop out any periods and try the timezone table again. *\/\n for (i = 0, p = q = buff; *q; q++)\n\tif (*q != '.')\n\t *p++ = *q;\n\telse\n\t i++;\n *p = '\\0';\n if (i)\n\tfor (tp = TimezoneTable; tp->name; tp++)\n\t if (strcmp(buff, tp->name) == 0) {\n\t\tyylval.Number = tp->value;\n\t\treturn tp->type;\n\t }\n\n return tID;\n}\n\n\nstatic int\nyylex()\n{\n register char\tc;\n register char\t*p;\n char\t\tbuff[20];\n int\t\t\tCount;\n int\t\t\tsign;\n\n for ( ; ; ) {\n\twhile (isspace(*yyInput))\n\t yyInput++;\n\n\tif (isdigit(c = *yyInput) || c == '-' || c == '+') {\n\t if (c == '-' || c == '+') {\n\t\tsign = c == '-' ? -1 : 1;\n\t\tif (!isdigit(*++yyInput))\n\t\t \/* skip the '-' sign *\/\n\t\t continue;\n\t }\n\t else\n\t\tsign = 0;\n\t for (yylval.Number = 0; isdigit(c = *yyInput++); )\n\t\tyylval.Number = 10 * yylval.Number + c - '0';\n\t yyInput--;\n\t if (sign < 0)\n\t\tyylval.Number = -yylval.Number;\n\t return sign ? tSNUMBER : tUNUMBER;\n\t}\n\tif (isalpha(c)) {\n\t for (p = buff; isalpha(c = *yyInput++) || c == '.'; )\n\t\tif (p < &buff[sizeof buff - 1])\n\t\t *p++ = c;\n\t *p = '\\0';\n\t yyInput--;\n\t return LookupWord(buff);\n\t}\n\tif (c != '(')\n\t return *yyInput++;\n\tCount = 0;\n\tdo {\n\t c = *yyInput++;\n\t if (c == '\\0')\n\t\treturn c;\n\t if (c == '(')\n\t\tCount++;\n\t else if (c == ')')\n\t\tCount--;\n\t} while (Count > 0);\n }\n}\n\n#define TM_YEAR_ORIGIN 1900\n\n\/* Yield A - B, measured in seconds. *\/\nstatic long\ndifftm (struct tm *a, struct tm *b)\n{\n int ay = a->tm_year + (TM_YEAR_ORIGIN - 1);\n int by = b->tm_year + (TM_YEAR_ORIGIN - 1);\n int days = (\n\t \/* difference in day of year *\/\n\t a->tm_yday - b->tm_yday\n\t \/* + intervening leap days *\/\n\t + ((ay >> 2) - (by >> 2))\n\t - (ay\/100 - by\/100)\n\t + ((ay\/100 >> 2) - (by\/100 >> 2))\n\t \/* + difference in years * 365 *\/\n\t + (long)(ay-by) * 365\n\t );\n return (60*(60*(24*days + (a->tm_hour - b->tm_hour))\n\t + (a->tm_min - b->tm_min))\n\t + (a->tm_sec - b->tm_sec));\n}\n\ntime_t\nsvn_parse_date(char *p, struct getdate_time *now)\n{\n struct tm\t\t*tm, gmt;\n struct getdate_time\tftz;\n time_t\t\tStart;\n time_t\t\ttod;\n time_t nowtime;\n\n yyInput = p;\n if (now == NULL) {\n\tstruct tm *gmt_ptr;\n\n now = &ftz;\n\t(void)time (&nowtime);\n\n\tgmt_ptr = gmtime (&nowtime);\n\tif (gmt_ptr != NULL)\n\t{\n\t \/* Make a copy, in case localtime modifies *tm (I think\n\t that comment now applies to *gmt_ptr, but I am too\n\t lazy to dig into how gmtime and locatime allocate the\n\t structures they return pointers to). *\/\n\t gmt = *gmt_ptr;\n\t}\n\n\tif (! (tm = localtime (&nowtime)))\n\t return -1;\n\n\tif (gmt_ptr != NULL)\n\t ftz.timezone = difftm (&gmt, tm) \/ 60;\n\telse\n\t \/* We are on a system like VMS, where the system clock is\n\t in local time and the system has no concept of timezones.\n\t Hopefully we can fake this out (for the case in which the\n\t user specifies no timezone) by just saying the timezone\n\t is zero. *\/\n\t ftz.timezone = 0;\n\n\tif(tm->tm_isdst)\n\t ftz.timezone += 60;\n }\n else\n {\n\tnowtime = now->time;\n }\n\n tm = localtime(&nowtime);\n yyYear = tm->tm_year + 1900;\n yyMonth = tm->tm_mon + 1;\n yyDay = tm->tm_mday;\n yyTimezone = now->timezone;\n yyDSTmode = DSTmaybe;\n yyHour = 0;\n yyMinutes = 0;\n yySeconds = 0;\n yyMeridian = MER24;\n yyRelSeconds = 0;\n yyRelMonth = 0;\n yyHaveDate = 0;\n yyHaveDay = 0;\n yyHaveRel = 0;\n yyHaveTime = 0;\n yyHaveZone = 0;\n\n if (yyparse()\n || yyHaveTime > 1 || yyHaveZone > 1 || yyHaveDate > 1 || yyHaveDay > 1)\n\treturn -1;\n\n if (yyHaveDate || yyHaveTime || yyHaveDay) {\n\tStart = Convert(yyMonth, yyDay, yyYear, yyHour, yyMinutes, yySeconds,\n\t\t yyMeridian, yyDSTmode);\n\tif (Start < 0)\n\t return -1;\n }\n else {\n\tStart = nowtime;\n\tif (!yyHaveRel)\n\t Start -= ((tm->tm_hour * 60L + tm->tm_min) * 60L) + tm->tm_sec;\n }\n\n Start += yyRelSeconds;\n Start += RelativeMonth(Start, yyRelMonth);\n\n if (yyHaveDay && !yyHaveDate) {\n\ttod = RelativeDate(Start, yyDayOrdinal, yyDayNumber);\n\tStart += tod;\n }\n\n \/* Have to do *something* with a legitimate -1 so it's distinguishable\n * from the error return value. (Alternately could set errno on error.) *\/\n return Start == -1 ? 0 : Start;\n}\n\n\n#if\tdefined(TEST)\n\n\/* ARGSUSED *\/\nint\nmain(int ac, char *av[])\n{\n char\tbuff[128];\n time_t\td;\n\n (void)printf(\"Enter date, or blank line to exit.\\n\\t> \");\n (void)fflush(stdout);\n while (gets(buff) && buff[0]) {\n\td = svn_parse_date(buff, (struct getdate_time *)NULL);\n\tif (d == -1)\n\t (void)printf(\"Bad format - couldn't convert.\\n\");\n\telse\n\t (void)printf(\"%s\", ctime(&d));\n\t(void)printf(\"\\t> \");\n\t(void)fflush(stdout);\n }\n exit(0);\n \/* NOTREACHED *\/\n}\n#endif\t\/* defined(TEST) *\/\n","old_contents":"\n\/* A Bison parser, made from subversion\/libsvn_subr\/getdate.y\n by GNU Bison version 1.28 *\/\n\n\/* This file should be copied to getdate.c by the Win32 build system since\n in Unix-land it is generated by yacc\/bison and getdate.y *\/\n\n#define YYBISON 1 \/* Identify Bison output. *\/\n\n#define\ttAGO\t257\n#define\ttDAY\t258\n#define\ttDAYZONE\t259\n#define\ttID\t260\n#define\ttMERIDIAN\t261\n#define\ttMINUTE_UNIT\t262\n#define\ttMONTH\t263\n#define\ttMONTH_UNIT\t264\n#define\ttSEC_UNIT\t265\n#define\ttSNUMBER\t266\n#define\ttUNUMBER\t267\n#define\ttZONE\t268\n#define\ttDST\t269\n\n#line 1 \"subversion\/libsvn_subr\/getdate.y\"\n\n\/*\n** Originally written by Steven M. Bellovin while\n** at the University of North Carolina at Chapel Hill. Later tweaked by\n** a couple of people on Usenet. Completely overhauled by Rich $alz\n** and Jim Berets in August, 1990;\n**\n** This grammar has 10 shift\/reduce conflicts.\n**\n** This code is in the public domain and has no copyright.\n**\n** July 3rd, 2001: added to Subversion project and slightly \n** tweaked by Ben Collins-Sussman \n*\/\n\/* SUPPRESS 287 on yaccpar_sccsid *\/\/* Unused static variable *\/\n\/* SUPPRESS 288 on yyerrlab *\/\/* Label unused *\/\n\n#ifdef HAVE_CONFIG_H\n#if defined (emacs) || defined (CONFIG_BROKETS)\n#include \n#else\n#include \"config.h\"\n#endif\n#endif\n\n\/* Since the code of getdate.y is not included in the Emacs executable\n itself, there is no need to #define static in this file. Even if\n the code were included in the Emacs executable, it probably\n wouldn't do any harm to #undef it here; this will only cause\n problems if we try to write to a static variable, which I don't\n think this code needs to do. *\/\n#ifdef emacs\n#undef static\n#endif\n\n#include \n#include \n\n\/* The code at the top of svn_parse_date which figures out the offset of the\n current time zone checks various CPP symbols to see if special\n tricks are need, but defaults to using the gettimeofday system call.\n Include if that will be used. *\/\n\n#if\tdefined(vms)\n#include \n#else \/* defined(vms) *\/\n#include \n#include \n#include \"svn_time.h\"\n#endif\t\/* !defined(vms) *\/\n\n#include \n\n\n\/* Some old versions of bison generate parsers that use bcopy.\n That loses on systems that don't provide the function, so we have\n to redefine it here. *\/\n#if !defined (HAVE_BCOPY) && defined (HAVE_MEMCPY) && !defined (bcopy)\n#define bcopy(from, to, len) memcpy ((to), (from), (len))\n#endif\n\n#if defined (STDC_HEADERS)\n#include \n#endif\n\n\/* NOTES on rebuilding getdate.c (particularly for inclusion in CVS\n releases):\n\n We don't want to mess with all the portability hassles of alloca.\n In particular, most (all?) versions of bison will use alloca in\n their parser. If bison works on your system (e.g. it should work\n with gcc), then go ahead and use it, but the more general solution\n is to use byacc instead of bison, which should generate a portable\n parser. I played with adding \"#define alloca dont_use_alloca\", to\n give an error if the parser generator uses alloca (and thus detect\n unportable getdate.c's), but that seems to cause as many problems\n as it solves. *\/\n\n\/* ### if these prototypes don't match the system's prototypes all\n * this will break. *\/\nextern struct tm\t*gmtime(const time_t *t);\nextern struct tm\t*localtime(const time_t *t);\n\n#define yyparse getdate_yyparse\n#define yylex getdate_yylex\n#define yyerror getdate_yyerror\n\nstatic int yyparse (void);\nstatic int yylex (void);\nstatic int yyerror (const char *s);\n\n#define EPOCH\t\t1970\n#define HOUR(x)\t\t((time_t)(x) * 60)\n#define SECSPERDAY\t(24L * 60L * 60L)\n\n\n\/*\n** An entry in the lexical lookup table.\n*\/\ntypedef struct _TABLE {\n const char\t*name;\n int\t\ttype;\n time_t\tvalue;\n} TABLE;\n\n\n\/*\n** Daylight-savings mode: on, off, or not yet known.\n*\/\ntypedef enum _DSTMODE {\n DSTon, DSToff, DSTmaybe\n} DSTMODE;\n\n\/*\n** Meridian: am, pm, or 24-hour style.\n*\/\ntypedef enum _MERIDIAN {\n MERam, MERpm, MER24\n} MERIDIAN;\n\n\n\/*\n** Global variables. We could get rid of most of these by using a good\n** union as the yacc stack. (This routine was originally written before\n** yacc had the %union construct.) Maybe someday; right now we only use\n** the %union very rarely.\n*\/\nstatic char\t*yyInput;\nstatic DSTMODE\tyyDSTmode;\nstatic time_t\tyyDayOrdinal;\nstatic time_t\tyyDayNumber;\nstatic int\tyyHaveDate;\nstatic int\tyyHaveDay;\nstatic int\tyyHaveRel;\nstatic int\tyyHaveTime;\nstatic int\tyyHaveZone;\nstatic time_t\tyyTimezone;\nstatic time_t\tyyDay;\nstatic time_t\tyyHour;\nstatic time_t\tyyMinutes;\nstatic time_t\tyyMonth;\nstatic time_t\tyySeconds;\nstatic time_t\tyyYear;\nstatic MERIDIAN\tyyMeridian;\nstatic time_t\tyyRelMonth;\nstatic time_t\tyyRelSeconds;\n\n\n#line 150 \"subversion\/libsvn_subr\/getdate.y\"\ntypedef union {\n time_t\t\tNumber;\n enum _MERIDIAN\tMeridian;\n} YYSTYPE;\n#include \n\n#ifndef __cplusplus\n#ifndef __STDC__\n#define const\n#endif\n#endif\n\n\n\n#define\tYYFINAL\t\t52\n#define\tYYFLAG\t\t-32768\n#define\tYYNTBASE\t19\n\n#define YYTRANSLATE(x) ((unsigned)(x) <= 269 ? yytranslate[x] : 29)\n\nstatic const char yytranslate[] = { 0,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 17, 2, 2, 18, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 16, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n 2, 2, 2, 2, 2, 1, 3, 4, 5, 6,\n 7, 8, 9, 10, 11, 12, 13, 14, 15\n};\n\n#if YYDEBUG != 0\nstatic const short yyprhs[] = { 0,\n 0, 1, 4, 6, 8, 10, 12, 14, 16, 19,\n 24, 29, 36, 43, 45, 47, 50, 52, 55, 58,\n 62, 68, 72, 76, 79, 84, 87, 91, 94, 96,\n 99, 102, 104, 107, 110, 112, 115, 118, 120, 122,\n 123\n};\n\nstatic const short yyrhs[] = { -1,\n 19, 20, 0, 21, 0, 22, 0, 24, 0, 23,\n 0, 25, 0, 27, 0, 13, 7, 0, 13, 16,\n 13, 28, 0, 13, 16, 13, 12, 0, 13, 16,\n 13, 16, 13, 28, 0, 13, 16, 13, 16, 13,\n 12, 0, 14, 0, 5, 0, 14, 15, 0, 4,\n 0, 4, 17, 0, 13, 4, 0, 13, 18, 13,\n 0, 13, 18, 13, 18, 13, 0, 13, 12, 12,\n 0, 13, 9, 12, 0, 9, 13, 0, 9, 13,\n 17, 13, 0, 13, 9, 0, 13, 9, 13, 0,\n 26, 3, 0, 26, 0, 13, 8, 0, 12, 8,\n 0, 8, 0, 12, 11, 0, 13, 11, 0, 11,\n 0, 12, 10, 0, 13, 10, 0, 10, 0, 13,\n 0, 0, 7, 0\n};\n\n#endif\n\n#if YYDEBUG != 0\nstatic const short yyrline[] = { 0,\n 164, 165, 168, 171, 174, 177, 180, 183, 186, 192,\n 198, 205, 211, 221, 225, 229, 236, 240, 244, 250,\n 254, 265, 271, 277, 281, 286, 290, 297, 301, 304,\n 307, 310, 313, 316, 319, 322, 325, 328, 333, 360,\n 363\n};\n#endif\n\n\n#if YYDEBUG != 0 || defined (YYERROR_VERBOSE)\n\nstatic const char * const yytname[] = { \"$\",\"error\",\"$undefined.\",\"tAGO\",\"tDAY\",\n\"tDAYZONE\",\"tID\",\"tMERIDIAN\",\"tMINUTE_UNIT\",\"tMONTH\",\"tMONTH_UNIT\",\"tSEC_UNIT\",\n\"tSNUMBER\",\"tUNUMBER\",\"tZONE\",\"tDST\",\"':'\",\"','\",\"'\/'\",\"spec\",\"item\",\"time\",\n\"zone\",\"day\",\"date\",\"rel\",\"relunit\",\"number\",\"o_merid\", NULL\n};\n#endif\n\nstatic const short yyr1[] = { 0,\n 19, 19, 20, 20, 20, 20, 20, 20, 21, 21,\n 21, 21, 21, 22, 22, 22, 23, 23, 23, 24,\n 24, 24, 24, 24, 24, 24, 24, 25, 25, 26,\n 26, 26, 26, 26, 26, 26, 26, 26, 27, 28,\n 28\n};\n\nstatic const short yyr2[] = { 0,\n 0, 2, 1, 1, 1, 1, 1, 1, 2, 4,\n 4, 6, 6, 1, 1, 2, 1, 2, 2, 3,\n 5, 3, 3, 2, 4, 2, 3, 2, 1, 2,\n 2, 1, 2, 2, 1, 2, 2, 1, 1, 0,\n 1\n};\n\nstatic const short yydefact[] = { 1,\n 0, 17, 15, 32, 0, 38, 35, 0, 39, 14,\n 2, 3, 4, 6, 5, 7, 29, 8, 18, 24,\n 31, 36, 33, 19, 9, 30, 26, 37, 34, 0,\n 0, 0, 16, 28, 0, 23, 27, 22, 40, 20,\n 25, 41, 11, 0, 10, 0, 40, 21, 13, 12,\n 0, 0\n};\n\nstatic const short yydefgoto[] = { 1,\n 11, 12, 13, 14, 15, 16, 17, 18, 45\n};\n\nstatic const short yypact[] = {-32768,\n 0, -1,-32768,-32768, 4,-32768,-32768, 25, 11, -8,\n-32768,-32768,-32768,-32768,-32768,-32768, 21,-32768,-32768, 9,\n-32768,-32768,-32768,-32768,-32768,-32768, -10,-32768,-32768, 16,\n 19, 24,-32768,-32768, 26,-32768,-32768,-32768, 18, 13,\n-32768,-32768,-32768, 27,-32768, 28, -6,-32768,-32768,-32768,\n 38,-32768\n};\n\nstatic const short yypgoto[] = {-32768,\n-32768,-32768,-32768,-32768,-32768,-32768,-32768,-32768, -5\n};\n\n\n#define\tYYLAST\t\t42\n\n\nstatic const short yytable[] = { 51,\n 42, 36, 37, 2, 3, 49, 33, 4, 5, 6,\n 7, 8, 9, 10, 24, 19, 20, 25, 26, 27,\n 28, 29, 30, 34, 42, 35, 31, 38, 32, 43,\n 46, 39, 21, 44, 22, 23, 40, 52, 41, 47,\n 48, 50\n};\n\nstatic const short yycheck[] = { 0,\n 7, 12, 13, 4, 5, 12, 15, 8, 9, 10,\n 11, 12, 13, 14, 4, 17, 13, 7, 8, 9,\n 10, 11, 12, 3, 7, 17, 16, 12, 18, 12,\n 18, 13, 8, 16, 10, 11, 13, 0, 13, 13,\n 13, 47\n};\n\/* -*-C-*- Note some compilers choke on comments on `#line' lines. *\/\n#line 3 \"\/usr\/lib\/bison.simple\"\n\/* This file comes from bison-1.28. *\/\n\n\/* Skeleton output parser for bison,\n Copyright (C) 1984, 1989, 1990 Free Software Foundation, Inc.\n\n This program is free software; you can redistribute it and\/or modify\n it under the terms of the GNU General Public License as published by\n the Free Software Foundation; either version 2, or (at your option)\n any later version.\n\n This program is distributed in the hope that it will be useful,\n but WITHOUT ANY WARRANTY; without even the implied warranty of\n MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the\n GNU General Public License for more details.\n\n You should have received a copy of the GNU General Public License\n along with this program; if not, write to the Free Software\n Foundation, Inc., 59 Temple Place - Suite 330,\n Boston, MA 02111-1307, USA. *\/\n\n\/* As a special exception, when this file is copied by Bison into a\n Bison output file, you may use that output file without restriction.\n This special exception was added by the Free Software Foundation\n in version 1.24 of Bison. *\/\n\n\/* This is the parser code that is written into each bison parser\n when the %semantic_parser declaration is not specified in the grammar.\n It was written by Richard Stallman by simplifying the hairy parser\n used when %semantic_parser is specified. *\/\n\n#ifndef YYSTACK_USE_ALLOCA\n#ifdef alloca\n#define YYSTACK_USE_ALLOCA\n#else \/* alloca not defined *\/\n#ifdef __GNUC__\n#define YYSTACK_USE_ALLOCA\n#define alloca __builtin_alloca\n#else \/* not GNU C. *\/\n#if (!defined (__STDC__) && defined (sparc)) || defined (__sparc__) || defined (__sparc) || defined (__sgi) || (defined (__sun) && defined (__i386))\n#define YYSTACK_USE_ALLOCA\n#include \n#else \/* not sparc *\/\n\/* We think this test detects Watcom and Microsoft C. *\/\n\/* This used to test MSDOS, but that is a bad idea\n since that symbol is in the user namespace. *\/\n#if (defined (_MSDOS) || defined (_MSDOS_)) && !defined (__TURBOC__)\n#if 0 \/* No need for malloc.h, which pollutes the namespace;\n\t instead, just don't use alloca. *\/\n#include \n#endif\n#else \/* not MSDOS, or __TURBOC__ *\/\n#if defined(_AIX)\n\/* I don't know what this was needed for, but it pollutes the namespace.\n So I turned it off. rms, 2 May 1997. *\/\n\/* #include *\/\n #pragma alloca\n#define YYSTACK_USE_ALLOCA\n#else \/* not MSDOS, or __TURBOC__, or _AIX *\/\n#if 0\n#ifdef __hpux \/* haible@ilog.fr says this works for HPUX 9.05 and up,\n\t\t and on HPUX 10. Eventually we can turn this on. *\/\n#define YYSTACK_USE_ALLOCA\n#define alloca __builtin_alloca\n#endif \/* __hpux *\/\n#endif\n#endif \/* not _AIX *\/\n#endif \/* not MSDOS, or __TURBOC__ *\/\n#endif \/* not sparc *\/\n#endif \/* not GNU C *\/\n#endif \/* alloca not defined *\/\n#endif \/* YYSTACK_USE_ALLOCA not defined *\/\n\n#ifdef YYSTACK_USE_ALLOCA\n#define YYSTACK_ALLOC alloca\n#else\n#define YYSTACK_ALLOC malloc\n#endif\n\n\/* Note: there must be only one dollar sign in this file.\n It is replaced by the list of actions, each action\n as one case of the switch. *\/\n\n#define yyerrok\t\t(yyerrstatus = 0)\n#define yyclearin\t(yychar = YYEMPTY)\n#define YYEMPTY\t\t-2\n#define YYEOF\t\t0\n#define YYACCEPT\tgoto yyacceptlab\n#define YYABORT \tgoto yyabortlab\n#define YYERROR\t\tgoto yyerrlab1\n\/* Like YYERROR except do call yyerror.\n This remains here temporarily to ease the\n transition to the new meaning of YYERROR, for GCC.\n Once GCC version 2 has supplanted version 1, this can go. *\/\n#define YYFAIL\t\tgoto yyerrlab\n#define YYRECOVERING() (!!yyerrstatus)\n#define YYBACKUP(token, value) \\\ndo\t\t\t\t\t\t\t\t\\\n if (yychar == YYEMPTY && yylen == 1)\t\t\t\t\\\n { yychar = (token), yylval = (value);\t\t\t\\\n yychar1 = YYTRANSLATE (yychar);\t\t\t\t\\\n YYPOPSTACK;\t\t\t\t\t\t\\\n goto yybackup;\t\t\t\t\t\t\\\n }\t\t\t\t\t\t\t\t\\\n else\t\t\t\t\t\t\t\t\\\n { yyerror (\"syntax error: cannot back up\"); YYERROR; }\t\\\nwhile (0)\n\n#define YYTERROR\t1\n#define YYERRCODE\t256\n\n#ifndef YYPURE\n#define YYLEX\t\tyylex()\n#endif\n\n#ifdef YYPURE\n#ifdef YYLSP_NEEDED\n#ifdef YYLEX_PARAM\n#define YYLEX\t\tyylex(&yylval, &yylloc, YYLEX_PARAM)\n#else\n#define YYLEX\t\tyylex(&yylval, &yylloc)\n#endif\n#else \/* not YYLSP_NEEDED *\/\n#ifdef YYLEX_PARAM\n#define YYLEX\t\tyylex(&yylval, YYLEX_PARAM)\n#else\n#define YYLEX\t\tyylex(&yylval)\n#endif\n#endif \/* not YYLSP_NEEDED *\/\n#endif\n\n\/* If nonreentrant, generate the variables here *\/\n\n#ifndef YYPURE\n\nint\tyychar;\t\t\t\/* the lookahead symbol\t\t*\/\nYYSTYPE\tyylval;\t\t\t\/* the semantic value of the\t\t*\/\n\t\t\t\t\/* lookahead symbol\t\t\t*\/\n\n#ifdef YYLSP_NEEDED\nYYLTYPE yylloc;\t\t\t\/* location data for the lookahead\t*\/\n\t\t\t\t\/* symbol\t\t\t\t*\/\n#endif\n\nint yynerrs;\t\t\t\/* number of parse errors so far *\/\n#endif \/* not YYPURE *\/\n\n#if YYDEBUG != 0\nint yydebug;\t\t\t\/* nonzero means print parse trace\t*\/\n\/* Since this is uninitialized, it does not stop multiple parsers\n from coexisting. *\/\n#endif\n\n\/* YYINITDEPTH indicates the initial size of the parser's stacks\t*\/\n\n#ifndef\tYYINITDEPTH\n#define YYINITDEPTH 200\n#endif\n\n\/* YYMAXDEPTH is the maximum size the stacks can grow to\n (effective only if the built-in stack extension method is used). *\/\n\n#if YYMAXDEPTH == 0\n#undef YYMAXDEPTH\n#endif\n\n#ifndef YYMAXDEPTH\n#define YYMAXDEPTH 10000\n#endif\n\f\n\/* Define __yy_memcpy. Note that the size argument\n should be passed with type unsigned int, because that is what the non-GCC\n definitions require. With GCC, __builtin_memcpy takes an arg\n of type size_t, but it can handle unsigned int. *\/\n\n#if __GNUC__ > 1\t\t\/* GNU C and GNU C++ define this. *\/\n#define __yy_memcpy(TO,FROM,COUNT)\t__builtin_memcpy(TO,FROM,COUNT)\n#else\t\t\t\t\/* not GNU C or C++ *\/\n#ifndef __cplusplus\n\n\/* This is the most reliable way to avoid incompatibilities\n in available built-in functions on various systems. *\/\nstatic void\n__yy_memcpy (to, from, count)\n char *to;\n char *from;\n unsigned int count;\n{\n register char *f = from;\n register char *t = to;\n register int i = count;\n\n while (i-- > 0)\n *t++ = *f++;\n}\n\n#else \/* __cplusplus *\/\n\n\/* This is the most reliable way to avoid incompatibilities\n in available built-in functions on various systems. *\/\nstatic void\n__yy_memcpy (char *to, char *from, unsigned int count)\n{\n register char *t = to;\n register char *f = from;\n register int i = count;\n\n while (i-- > 0)\n *t++ = *f++;\n}\n\n#endif\n#endif\n\f\n#line 217 \"\/usr\/lib\/bison.simple\"\n\n\/* The user can define YYPARSE_PARAM as the name of an argument to be passed\n into yyparse. The argument should have type void *.\n It should actually point to an object.\n Grammar actions can access the variable by casting it\n to the proper pointer type. *\/\n\n#ifdef YYPARSE_PARAM\n#ifdef __cplusplus\n#define YYPARSE_PARAM_ARG void *YYPARSE_PARAM\n#define YYPARSE_PARAM_DECL\n#else \/* not __cplusplus *\/\n#define YYPARSE_PARAM_ARG YYPARSE_PARAM\n#define YYPARSE_PARAM_DECL void *YYPARSE_PARAM;\n#endif \/* not __cplusplus *\/\n#else \/* not YYPARSE_PARAM *\/\n#define YYPARSE_PARAM_ARG\n#define YYPARSE_PARAM_DECL\n#endif \/* not YYPARSE_PARAM *\/\n\n\/* Prevent warning if -Wstrict-prototypes. *\/\n#ifdef __GNUC__\n#ifdef YYPARSE_PARAM\nint yyparse (void *);\n#else\nint yyparse (void);\n#endif\n#endif\n\nint\nyyparse(YYPARSE_PARAM_ARG)\n YYPARSE_PARAM_DECL\n{\n register int yystate;\n register int yyn;\n register short *yyssp;\n register YYSTYPE *yyvsp;\n int yyerrstatus;\t\/* number of tokens to shift before error messages enabled *\/\n int yychar1 = 0;\t\t\/* lookahead token as an internal (translated) token number *\/\n\n short\tyyssa[YYINITDEPTH];\t\/* the state stack\t\t\t*\/\n YYSTYPE yyvsa[YYINITDEPTH];\t\/* the semantic value stack\t\t*\/\n\n short *yyss = yyssa;\t\t\/* refer to the stacks thru separate pointers *\/\n YYSTYPE *yyvs = yyvsa;\t\/* to allow yyoverflow to reallocate them elsewhere *\/\n\n#ifdef YYLSP_NEEDED\n YYLTYPE yylsa[YYINITDEPTH];\t\/* the location stack\t\t\t*\/\n YYLTYPE *yyls = yylsa;\n YYLTYPE *yylsp;\n\n#define YYPOPSTACK (yyvsp--, yyssp--, yylsp--)\n#else\n#define YYPOPSTACK (yyvsp--, yyssp--)\n#endif\n\n int yystacksize = YYINITDEPTH;\n int yyfree_stacks = 0;\n\n#ifdef YYPURE\n int yychar;\n YYSTYPE yylval;\n int yynerrs;\n#ifdef YYLSP_NEEDED\n YYLTYPE yylloc;\n#endif\n#endif\n\n YYSTYPE yyval;\t\t\/* the variable used to return\t\t*\/\n\t\t\t\t\/* semantic values from the action\t*\/\n\t\t\t\t\/* routines\t\t\t\t*\/\n\n int yylen;\n\n#if YYDEBUG != 0\n if (yydebug)\n fprintf(stderr, \"Starting parse\\n\");\n#endif\n\n yystate = 0;\n yyerrstatus = 0;\n yynerrs = 0;\n yychar = YYEMPTY;\t\t\/* Cause a token to be read. *\/\n\n \/* Initialize stack pointers.\n Waste one element of value and location stack\n so that they stay on the same level as the state stack.\n The wasted elements are never initialized. *\/\n\n yyssp = yyss - 1;\n yyvsp = yyvs;\n#ifdef YYLSP_NEEDED\n yylsp = yyls;\n#endif\n\n\/* Push a new state, which is found in yystate . *\/\n\/* In all cases, when you get here, the value and location stacks\n have just been pushed. so pushing a state here evens the stacks. *\/\nyynewstate:\n\n *++yyssp = yystate;\n\n if (yyssp >= yyss + yystacksize - 1)\n {\n \/* Give user a chance to reallocate the stack *\/\n \/* Use copies of these so that the &'s don't force the real ones into memory. *\/\n YYSTYPE *yyvs1 = yyvs;\n short *yyss1 = yyss;\n#ifdef YYLSP_NEEDED\n YYLTYPE *yyls1 = yyls;\n#endif\n\n \/* Get the current used size of the three stacks, in elements. *\/\n int size = yyssp - yyss + 1;\n\n#ifdef yyoverflow\n \/* Each stack pointer address is followed by the size of\n\t the data in use in that stack, in bytes. *\/\n#ifdef YYLSP_NEEDED\n \/* This used to be a conditional around just the two extra args,\n\t but that might be undefined if yyoverflow is a macro. *\/\n yyoverflow(\"parser stack overflow\",\n\t\t &yyss1, size * sizeof (*yyssp),\n\t\t &yyvs1, size * sizeof (*yyvsp),\n\t\t &yyls1, size * sizeof (*yylsp),\n\t\t &yystacksize);\n#else\n yyoverflow(\"parser stack overflow\",\n\t\t &yyss1, size * sizeof (*yyssp),\n\t\t &yyvs1, size * sizeof (*yyvsp),\n\t\t &yystacksize);\n#endif\n\n yyss = yyss1; yyvs = yyvs1;\n#ifdef YYLSP_NEEDED\n yyls = yyls1;\n#endif\n#else \/* no yyoverflow *\/\n \/* Extend the stack our own way. *\/\n if (yystacksize >= YYMAXDEPTH)\n\t{\n\t yyerror(\"parser stack overflow\");\n\t if (yyfree_stacks)\n\t {\n\t free (yyss);\n\t free (yyvs);\n#ifdef YYLSP_NEEDED\n\t free (yyls);\n#endif\n\t }\n\t return 2;\n\t}\n yystacksize *= 2;\n if (yystacksize > YYMAXDEPTH)\n\tyystacksize = YYMAXDEPTH;\n#ifndef YYSTACK_USE_ALLOCA\n yyfree_stacks = 1;\n#endif\n yyss = (short *) YYSTACK_ALLOC (yystacksize * sizeof (*yyssp));\n __yy_memcpy ((char *)yyss, (char *)yyss1,\n\t\t size * (unsigned int) sizeof (*yyssp));\n yyvs = (YYSTYPE *) YYSTACK_ALLOC (yystacksize * sizeof (*yyvsp));\n __yy_memcpy ((char *)yyvs, (char *)yyvs1,\n\t\t size * (unsigned int) sizeof (*yyvsp));\n#ifdef YYLSP_NEEDED\n yyls = (YYLTYPE *) YYSTACK_ALLOC (yystacksize * sizeof (*yylsp));\n __yy_memcpy ((char *)yyls, (char *)yyls1,\n\t\t size * (unsigned int) sizeof (*yylsp));\n#endif\n#endif \/* no yyoverflow *\/\n\n yyssp = yyss + size - 1;\n yyvsp = yyvs + size - 1;\n#ifdef YYLSP_NEEDED\n yylsp = yyls + size - 1;\n#endif\n\n#if YYDEBUG != 0\n if (yydebug)\n\tfprintf(stderr, \"Stack size increased to %d\\n\", yystacksize);\n#endif\n\n if (yyssp >= yyss + yystacksize - 1)\n\tYYABORT;\n }\n\n#if YYDEBUG != 0\n if (yydebug)\n fprintf(stderr, \"Entering state %d\\n\", yystate);\n#endif\n\n goto yybackup;\n yybackup:\n\n\/* Do appropriate processing given the current state. *\/\n\/* Read a lookahead token if we need one and don't already have one. *\/\n\/* yyresume: *\/\n\n \/* First try to decide what to do without reference to lookahead token. *\/\n\n yyn = yypact[yystate];\n if (yyn == YYFLAG)\n goto yydefault;\n\n \/* Not known => get a lookahead token if don't already have one. *\/\n\n \/* yychar is either YYEMPTY or YYEOF\n or a valid token in external form. *\/\n\n if (yychar == YYEMPTY)\n {\n#if YYDEBUG != 0\n if (yydebug)\n\tfprintf(stderr, \"Reading a token: \");\n#endif\n yychar = YYLEX;\n }\n\n \/* Convert token to internal form (in yychar1) for indexing tables with *\/\n\n if (yychar <= 0)\t\t\/* This means end of input. *\/\n {\n yychar1 = 0;\n yychar = YYEOF;\t\t\/* Don't call YYLEX any more *\/\n\n#if YYDEBUG != 0\n if (yydebug)\n\tfprintf(stderr, \"Now at end of input.\\n\");\n#endif\n }\n else\n {\n yychar1 = YYTRANSLATE(yychar);\n\n#if YYDEBUG != 0\n if (yydebug)\n\t{\n\t fprintf (stderr, \"Next token is %d (%s\", yychar, yytname[yychar1]);\n\t \/* Give the individual parser a way to print the precise meaning\n\t of a token, for further debugging info. *\/\n#ifdef YYPRINT\n\t YYPRINT (stderr, yychar, yylval);\n#endif\n\t fprintf (stderr, \")\\n\");\n\t}\n#endif\n }\n\n yyn += yychar1;\n if (yyn < 0 || yyn > YYLAST || yycheck[yyn] != yychar1)\n goto yydefault;\n\n yyn = yytable[yyn];\n\n \/* yyn is what to do for this token type in this state.\n Negative => reduce, -yyn is rule number.\n Positive => shift, yyn is new state.\n New state is final state => don't bother to shift,\n just return success.\n 0, or most negative number => error. *\/\n\n if (yyn < 0)\n {\n if (yyn == YYFLAG)\n\tgoto yyerrlab;\n yyn = -yyn;\n goto yyreduce;\n }\n else if (yyn == 0)\n goto yyerrlab;\n\n if (yyn == YYFINAL)\n YYACCEPT;\n\n \/* Shift the lookahead token. *\/\n\n#if YYDEBUG != 0\n if (yydebug)\n fprintf(stderr, \"Shifting token %d (%s), \", yychar, yytname[yychar1]);\n#endif\n\n \/* Discard the token being shifted unless it is eof. *\/\n if (yychar != YYEOF)\n yychar = YYEMPTY;\n\n *++yyvsp = yylval;\n#ifdef YYLSP_NEEDED\n *++yylsp = yylloc;\n#endif\n\n \/* count tokens shifted since error; after three, turn off error status. *\/\n if (yyerrstatus) yyerrstatus--;\n\n yystate = yyn;\n goto yynewstate;\n\n\/* Do the default action for the current state. *\/\nyydefault:\n\n yyn = yydefact[yystate];\n if (yyn == 0)\n goto yyerrlab;\n\n\/* Do a reduction. yyn is the number of a rule to reduce with. *\/\nyyreduce:\n yylen = yyr2[yyn];\n if (yylen > 0)\n yyval = yyvsp[1-yylen]; \/* implement default value of the action *\/\n\n#if YYDEBUG != 0\n if (yydebug)\n {\n int i;\n\n fprintf (stderr, \"Reducing via rule %d (line %d), \",\n\t yyn, yyrline[yyn]);\n\n \/* Print the symbols being reduced, and their result. *\/\n for (i = yyprhs[yyn]; yyrhs[i] > 0; i++)\n\tfprintf (stderr, \"%s \", yytname[yyrhs[i]]);\n fprintf (stderr, \" -> %s\\n\", yytname[yyr1[yyn]]);\n }\n#endif\n\n\n switch (yyn) {\n\ncase 3:\n#line 168 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyHaveTime++;\n\t;\n break;}\ncase 4:\n#line 171 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyHaveZone++;\n\t;\n break;}\ncase 5:\n#line 174 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyHaveDate++;\n\t;\n break;}\ncase 6:\n#line 177 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyHaveDay++;\n\t;\n break;}\ncase 7:\n#line 180 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyHaveRel++;\n\t;\n break;}\ncase 9:\n#line 186 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyHour = yyvsp[-1].Number;\n\t yyMinutes = 0;\n\t yySeconds = 0;\n\t yyMeridian = yyvsp[0].Meridian;\n\t;\n break;}\ncase 10:\n#line 192 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyHour = yyvsp[-3].Number;\n\t yyMinutes = yyvsp[-1].Number;\n\t yySeconds = 0;\n\t yyMeridian = yyvsp[0].Meridian;\n\t;\n break;}\ncase 11:\n#line 198 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyHour = yyvsp[-3].Number;\n\t yyMinutes = yyvsp[-1].Number;\n\t yyMeridian = MER24;\n\t yyDSTmode = DSToff;\n\t yyTimezone = - (yyvsp[0].Number % 100 + (yyvsp[0].Number \/ 100) * 60);\n\t;\n break;}\ncase 12:\n#line 205 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyHour = yyvsp[-5].Number;\n\t yyMinutes = yyvsp[-3].Number;\n\t yySeconds = yyvsp[-1].Number;\n\t yyMeridian = yyvsp[0].Meridian;\n\t;\n break;}\ncase 13:\n#line 211 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyHour = yyvsp[-5].Number;\n\t yyMinutes = yyvsp[-3].Number;\n\t yySeconds = yyvsp[-1].Number;\n\t yyMeridian = MER24;\n\t yyDSTmode = DSToff;\n\t yyTimezone = - (yyvsp[0].Number % 100 + (yyvsp[0].Number \/ 100) * 60);\n\t;\n break;}\ncase 14:\n#line 221 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyTimezone = yyvsp[0].Number;\n\t yyDSTmode = DSToff;\n\t;\n break;}\ncase 15:\n#line 225 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyTimezone = yyvsp[0].Number;\n\t yyDSTmode = DSTon;\n\t;\n break;}\ncase 16:\n#line 230 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyTimezone = yyvsp[-1].Number;\n\t yyDSTmode = DSTon;\n\t;\n break;}\ncase 17:\n#line 236 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyDayOrdinal = 1;\n\t yyDayNumber = yyvsp[0].Number;\n\t;\n break;}\ncase 18:\n#line 240 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyDayOrdinal = 1;\n\t yyDayNumber = yyvsp[-1].Number;\n\t;\n break;}\ncase 19:\n#line 244 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyDayOrdinal = yyvsp[-1].Number;\n\t yyDayNumber = yyvsp[0].Number;\n\t;\n break;}\ncase 20:\n#line 250 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyMonth = yyvsp[-2].Number;\n\t yyDay = yyvsp[0].Number;\n\t;\n break;}\ncase 21:\n#line 254 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t if (yyvsp[-4].Number >= 100) {\n\t\tyyYear = yyvsp[-4].Number;\n\t\tyyMonth = yyvsp[-2].Number;\n\t\tyyDay = yyvsp[0].Number;\n\t } else {\n\t\tyyMonth = yyvsp[-4].Number;\n\t\tyyDay = yyvsp[-2].Number;\n\t\tyyYear = yyvsp[0].Number;\n\t }\n\t;\n break;}\ncase 22:\n#line 265 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t \/* ISO 8601 format. yyyy-mm-dd. *\/\n\t yyYear = yyvsp[-2].Number;\n\t yyMonth = -yyvsp[-1].Number;\n\t yyDay = -yyvsp[0].Number;\n\t;\n break;}\ncase 23:\n#line 271 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t \/* e.g. 17-JUN-1992. *\/\n\t yyDay = yyvsp[-2].Number;\n\t yyMonth = yyvsp[-1].Number;\n\t yyYear = -yyvsp[0].Number;\n\t;\n break;}\ncase 24:\n#line 277 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyMonth = yyvsp[-1].Number;\n\t yyDay = yyvsp[0].Number;\n\t;\n break;}\ncase 25:\n#line 281 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyMonth = yyvsp[-3].Number;\n\t yyDay = yyvsp[-2].Number;\n\t yyYear = yyvsp[0].Number;\n\t;\n break;}\ncase 26:\n#line 286 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyMonth = yyvsp[0].Number;\n\t yyDay = yyvsp[-1].Number;\n\t;\n break;}\ncase 27:\n#line 290 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyMonth = yyvsp[-1].Number;\n\t yyDay = yyvsp[-2].Number;\n\t yyYear = yyvsp[0].Number;\n\t;\n break;}\ncase 28:\n#line 297 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyRelSeconds = -yyRelSeconds;\n\t yyRelMonth = -yyRelMonth;\n\t;\n break;}\ncase 30:\n#line 304 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyRelSeconds += yyvsp[-1].Number * yyvsp[0].Number * 60L;\n\t;\n break;}\ncase 31:\n#line 307 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyRelSeconds += yyvsp[-1].Number * yyvsp[0].Number * 60L;\n\t;\n break;}\ncase 32:\n#line 310 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyRelSeconds += yyvsp[0].Number * 60L;\n\t;\n break;}\ncase 33:\n#line 313 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyRelSeconds += yyvsp[-1].Number;\n\t;\n break;}\ncase 34:\n#line 316 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyRelSeconds += yyvsp[-1].Number;\n\t;\n break;}\ncase 35:\n#line 319 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyRelSeconds++;\n\t;\n break;}\ncase 36:\n#line 322 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyRelMonth += yyvsp[-1].Number * yyvsp[0].Number;\n\t;\n break;}\ncase 37:\n#line 325 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyRelMonth += yyvsp[-1].Number * yyvsp[0].Number;\n\t;\n break;}\ncase 38:\n#line 328 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyRelMonth += yyvsp[0].Number;\n\t;\n break;}\ncase 39:\n#line 333 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t if (yyHaveTime && yyHaveDate && !yyHaveRel)\n\t\tyyYear = yyvsp[0].Number;\n\t else {\n\t\tif(yyvsp[0].Number>10000) {\n\t\t yyHaveDate++;\n\t\t yyDay= (yyvsp[0].Number)%100;\n\t\t yyMonth= (yyvsp[0].Number\/100)%100;\n\t\t yyYear = yyvsp[0].Number\/10000;\n\t\t}\n\t\telse {\n\t\t yyHaveTime++;\n\t\t if (yyvsp[0].Number < 100) {\n\t\t\tyyHour = yyvsp[0].Number;\n\t\t\tyyMinutes = 0;\n\t\t }\n\t\t else {\n\t\t \tyyHour = yyvsp[0].Number \/ 100;\n\t\t \tyyMinutes = yyvsp[0].Number % 100;\n\t\t }\n\t\t yySeconds = 0;\n\t\t yyMeridian = MER24;\n\t }\n\t }\n\t;\n break;}\ncase 40:\n#line 360 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyval.Meridian = MER24;\n\t;\n break;}\ncase 41:\n#line 363 \"subversion\/libsvn_subr\/getdate.y\"\n{\n\t yyval.Meridian = yyvsp[0].Meridian;\n\t;\n break;}\n}\n \/* the action file gets copied in place of this dollar sign *\/\n#line 543 \"\/usr\/lib\/bison.simple\"\n\f\n yyvsp -= yylen;\n yyssp -= yylen;\n#ifdef YYLSP_NEEDED\n yylsp -= yylen;\n#endif\n\n#if YYDEBUG != 0\n if (yydebug)\n {\n short *ssp1 = yyss - 1;\n fprintf (stderr, \"state stack now\");\n while (ssp1 != yyssp)\n\tfprintf (stderr, \" %d\", *++ssp1);\n fprintf (stderr, \"\\n\");\n }\n#endif\n\n *++yyvsp = yyval;\n\n#ifdef YYLSP_NEEDED\n yylsp++;\n if (yylen == 0)\n {\n yylsp->first_line = yylloc.first_line;\n yylsp->first_column = yylloc.first_column;\n yylsp->last_line = (yylsp-1)->last_line;\n yylsp->last_column = (yylsp-1)->last_column;\n yylsp->text = 0;\n }\n else\n {\n yylsp->last_line = (yylsp+yylen-1)->last_line;\n yylsp->last_column = (yylsp+yylen-1)->last_column;\n }\n#endif\n\n \/* Now \"shift\" the result of the reduction.\n Determine what state that goes to,\n based on the state we popped back to\n and the rule number reduced by. *\/\n\n yyn = yyr1[yyn];\n\n yystate = yypgoto[yyn - YYNTBASE] + *yyssp;\n if (yystate >= 0 && yystate <= YYLAST && yycheck[yystate] == *yyssp)\n yystate = yytable[yystate];\n else\n yystate = yydefgoto[yyn - YYNTBASE];\n\n goto yynewstate;\n\nyyerrlab: \/* here on detecting error *\/\n\n if (! yyerrstatus)\n \/* If not already recovering from an error, report this error. *\/\n {\n ++yynerrs;\n\n#ifdef YYERROR_VERBOSE\n yyn = yypact[yystate];\n\n if (yyn > YYFLAG && yyn < YYLAST)\n\t{\n\t int size = 0;\n\t char *msg;\n\t int x, count;\n\n\t count = 0;\n\t \/* Start X at -yyn if nec to avoid negative indexes in yycheck. *\/\n\t for (x = (yyn < 0 ? -yyn : 0);\n\t x < (sizeof(yytname) \/ sizeof(char *)); x++)\n\t if (yycheck[x + yyn] == x)\n\t size += strlen(yytname[x]) + 15, count++;\n\t msg = (char *) malloc(size + 15);\n\t if (msg != 0)\n\t {\n\t strcpy(msg, \"parse error\");\n\n\t if (count < 5)\n\t\t{\n\t\t count = 0;\n\t\t for (x = (yyn < 0 ? -yyn : 0);\n\t\t x < (sizeof(yytname) \/ sizeof(char *)); x++)\n\t\t if (yycheck[x + yyn] == x)\n\t\t {\n\t\t\tstrcat(msg, count == 0 ? \", expecting `\" : \" or `\");\n\t\t\tstrcat(msg, yytname[x]);\n\t\t\tstrcat(msg, \"'\");\n\t\t\tcount++;\n\t\t }\n\t\t}\n\t yyerror(msg);\n\t free(msg);\n\t }\n\t else\n\t yyerror (\"parse error; also virtual memory exceeded\");\n\t}\n else\n#endif \/* YYERROR_VERBOSE *\/\n\tyyerror(\"parse error\");\n }\n\n goto yyerrlab1;\nyyerrlab1: \/* here on error raised explicitly by an action *\/\n\n if (yyerrstatus == 3)\n {\n \/* if just tried and failed to reuse lookahead token after an error, discard it. *\/\n\n \/* return failure if at end of input *\/\n if (yychar == YYEOF)\n\tYYABORT;\n\n#if YYDEBUG != 0\n if (yydebug)\n\tfprintf(stderr, \"Discarding token %d (%s).\\n\", yychar, yytname[yychar1]);\n#endif\n\n yychar = YYEMPTY;\n }\n\n \/* Else will try to reuse lookahead token\n after shifting the error token. *\/\n\n yyerrstatus = 3;\t\t\/* Each real token shifted decrements this *\/\n\n goto yyerrhandle;\n\nyyerrdefault: \/* current state does not do anything special for the error token. *\/\n\n#if 0\n \/* This is wrong; only states that explicitly want error tokens\n should shift them. *\/\n yyn = yydefact[yystate]; \/* If its default is to accept any token, ok. Otherwise pop it.*\/\n if (yyn) goto yydefault;\n#endif\n\nyyerrpop: \/* pop the current state because it cannot handle the error token *\/\n\n if (yyssp == yyss) YYABORT;\n yyvsp--;\n yystate = *--yyssp;\n#ifdef YYLSP_NEEDED\n yylsp--;\n#endif\n\n#if YYDEBUG != 0\n if (yydebug)\n {\n short *ssp1 = yyss - 1;\n fprintf (stderr, \"Error: state stack now\");\n while (ssp1 != yyssp)\n\tfprintf (stderr, \" %d\", *++ssp1);\n fprintf (stderr, \"\\n\");\n }\n#endif\n\nyyerrhandle:\n\n yyn = yypact[yystate];\n if (yyn == YYFLAG)\n goto yyerrdefault;\n\n yyn += YYTERROR;\n if (yyn < 0 || yyn > YYLAST || yycheck[yyn] != YYTERROR)\n goto yyerrdefault;\n\n yyn = yytable[yyn];\n if (yyn < 0)\n {\n if (yyn == YYFLAG)\n\tgoto yyerrpop;\n yyn = -yyn;\n goto yyreduce;\n }\n else if (yyn == 0)\n goto yyerrpop;\n\n if (yyn == YYFINAL)\n YYACCEPT;\n\n#if YYDEBUG != 0\n if (yydebug)\n fprintf(stderr, \"Shifting error token, \");\n#endif\n\n *++yyvsp = yylval;\n#ifdef YYLSP_NEEDED\n *++yylsp = yylloc;\n#endif\n\n yystate = yyn;\n goto yynewstate;\n\n yyacceptlab:\n \/* YYACCEPT comes here. *\/\n if (yyfree_stacks)\n {\n free (yyss);\n free (yyvs);\n#ifdef YYLSP_NEEDED\n free (yyls);\n#endif\n }\n return 0;\n\n yyabortlab:\n \/* YYABORT comes here. *\/\n if (yyfree_stacks)\n {\n free (yyss);\n free (yyvs);\n#ifdef YYLSP_NEEDED\n free (yyls);\n#endif\n }\n return 1;\n}\n#line 368 \"subversion\/libsvn_subr\/getdate.y\"\n\n\n\/* Month and day table. *\/\nstatic TABLE const MonthDayTable[] = {\n { \"january\",\ttMONTH, 1 },\n { \"february\",\ttMONTH, 2 },\n { \"march\",\t\ttMONTH, 3 },\n { \"april\",\t\ttMONTH, 4 },\n { \"may\",\t\ttMONTH, 5 },\n { \"june\",\t\ttMONTH, 6 },\n { \"july\",\t\ttMONTH, 7 },\n { \"august\",\t\ttMONTH, 8 },\n { \"september\",\ttMONTH, 9 },\n { \"sept\",\t\ttMONTH, 9 },\n { \"october\",\ttMONTH, 10 },\n { \"november\",\ttMONTH, 11 },\n { \"december\",\ttMONTH, 12 },\n { \"sunday\",\t\ttDAY, 0 },\n { \"monday\",\t\ttDAY, 1 },\n { \"tuesday\",\ttDAY, 2 },\n { \"tues\",\t\ttDAY, 2 },\n { \"wednesday\",\ttDAY, 3 },\n { \"wednes\",\t\ttDAY, 3 },\n { \"thursday\",\ttDAY, 4 },\n { \"thur\",\t\ttDAY, 4 },\n { \"thurs\",\t\ttDAY, 4 },\n { \"friday\",\t\ttDAY, 5 },\n { \"saturday\",\ttDAY, 6 },\n { NULL }\n};\n\n\/* Time units table. *\/\nstatic TABLE const UnitsTable[] = {\n { \"year\",\t\ttMONTH_UNIT,\t12 },\n { \"month\",\t\ttMONTH_UNIT,\t1 },\n { \"fortnight\",\ttMINUTE_UNIT,\t14 * 24 * 60 },\n { \"week\",\t\ttMINUTE_UNIT,\t7 * 24 * 60 },\n { \"day\",\t\ttMINUTE_UNIT,\t1 * 24 * 60 },\n { \"hour\",\t\ttMINUTE_UNIT,\t60 },\n { \"minute\",\t\ttMINUTE_UNIT,\t1 },\n { \"min\",\t\ttMINUTE_UNIT,\t1 },\n { \"second\",\t\ttSEC_UNIT,\t1 },\n { \"sec\",\t\ttSEC_UNIT,\t1 },\n { NULL }\n};\n\n\/* Assorted relative-time words. *\/\nstatic TABLE const OtherTable[] = {\n { \"tomorrow\",\ttMINUTE_UNIT,\t1 * 24 * 60 },\n { \"yesterday\",\ttMINUTE_UNIT,\t-1 * 24 * 60 },\n { \"today\",\t\ttMINUTE_UNIT,\t0 },\n { \"now\",\t\ttMINUTE_UNIT,\t0 },\n { \"last\",\t\ttUNUMBER,\t-1 },\n { \"this\",\t\ttMINUTE_UNIT,\t0 },\n { \"next\",\t\ttUNUMBER,\t2 },\n { \"first\",\t\ttUNUMBER,\t1 },\n\/* { \"second\",\t\ttUNUMBER,\t2 }, *\/\n { \"third\",\t\ttUNUMBER,\t3 },\n { \"fourth\",\t\ttUNUMBER,\t4 },\n { \"fifth\",\t\ttUNUMBER,\t5 },\n { \"sixth\",\t\ttUNUMBER,\t6 },\n { \"seventh\",\ttUNUMBER,\t7 },\n { \"eighth\",\t\ttUNUMBER,\t8 },\n { \"ninth\",\t\ttUNUMBER,\t9 },\n { \"tenth\",\t\ttUNUMBER,\t10 },\n { \"eleventh\",\ttUNUMBER,\t11 },\n { \"twelfth\",\ttUNUMBER,\t12 },\n { \"ago\",\t\ttAGO,\t1 },\n { NULL }\n};\n\n\/* The timezone table. *\/\n\/* Some of these are commented out because a time_t can't store a float. *\/\nstatic TABLE const TimezoneTable[] = {\n { \"gmt\",\ttZONE, HOUR( 0) },\t\/* Greenwich Mean *\/\n { \"ut\",\ttZONE, HOUR( 0) },\t\/* Universal (Coordinated) *\/\n { \"utc\",\ttZONE, HOUR( 0) },\n { \"wet\",\ttZONE, HOUR( 0) },\t\/* Western European *\/\n { \"bst\",\ttDAYZONE, HOUR( 0) },\t\/* British Summer *\/\n { \"wat\",\ttZONE, HOUR( 1) },\t\/* West Africa *\/\n { \"at\",\ttZONE, HOUR( 2) },\t\/* Azores *\/\n#if\t0\n \/* For completeness. BST is also British Summer, and GST is\n * also Guam Standard. *\/\n { \"bst\",\ttZONE, HOUR( 3) },\t\/* Brazil Standard *\/\n { \"gst\",\ttZONE, HOUR( 3) },\t\/* Greenland Standard *\/\n#endif\n#if 0\n { \"nft\",\ttZONE, HOUR(3.5) },\t\/* Newfoundland *\/\n { \"nst\",\ttZONE, HOUR(3.5) },\t\/* Newfoundland Standard *\/\n { \"ndt\",\ttDAYZONE, HOUR(3.5) },\t\/* Newfoundland Daylight *\/\n#endif\n { \"ast\",\ttZONE, HOUR( 4) },\t\/* Atlantic Standard *\/\n { \"adt\",\ttDAYZONE, HOUR( 4) },\t\/* Atlantic Daylight *\/\n { \"est\",\ttZONE, HOUR( 5) },\t\/* Eastern Standard *\/\n { \"edt\",\ttDAYZONE, HOUR( 5) },\t\/* Eastern Daylight *\/\n { \"cst\",\ttZONE, HOUR( 6) },\t\/* Central Standard *\/\n { \"cdt\",\ttDAYZONE, HOUR( 6) },\t\/* Central Daylight *\/\n { \"mst\",\ttZONE, HOUR( 7) },\t\/* Mountain Standard *\/\n { \"mdt\",\ttDAYZONE, HOUR( 7) },\t\/* Mountain Daylight *\/\n { \"pst\",\ttZONE, HOUR( 8) },\t\/* Pacific Standard *\/\n { \"pdt\",\ttDAYZONE, HOUR( 8) },\t\/* Pacific Daylight *\/\n { \"yst\",\ttZONE, HOUR( 9) },\t\/* Yukon Standard *\/\n { \"ydt\",\ttDAYZONE, HOUR( 9) },\t\/* Yukon Daylight *\/\n { \"hst\",\ttZONE, HOUR(10) },\t\/* Hawaii Standard *\/\n { \"hdt\",\ttDAYZONE, HOUR(10) },\t\/* Hawaii Daylight *\/\n { \"cat\",\ttZONE, HOUR(10) },\t\/* Central Alaska *\/\n { \"ahst\",\ttZONE, HOUR(10) },\t\/* Alaska-Hawaii Standard *\/\n { \"nt\",\ttZONE, HOUR(11) },\t\/* Nome *\/\n { \"idlw\",\ttZONE, HOUR(12) },\t\/* International Date Line West *\/\n { \"cet\",\ttZONE, -HOUR(1) },\t\/* Central European *\/\n { \"met\",\ttZONE, -HOUR(1) },\t\/* Middle European *\/\n { \"mewt\",\ttZONE, -HOUR(1) },\t\/* Middle European Winter *\/\n { \"mest\",\ttDAYZONE, -HOUR(1) },\t\/* Middle European Summer *\/\n { \"swt\",\ttZONE, -HOUR(1) },\t\/* Swedish Winter *\/\n { \"sst\",\ttDAYZONE, -HOUR(1) },\t\/* Swedish Summer *\/\n { \"fwt\",\ttZONE, -HOUR(1) },\t\/* French Winter *\/\n { \"fst\",\ttDAYZONE, -HOUR(1) },\t\/* French Summer *\/\n { \"eet\",\ttZONE, -HOUR(2) },\t\/* Eastern Europe, USSR Zone 1 *\/\n { \"bt\",\ttZONE, -HOUR(3) },\t\/* Baghdad, USSR Zone 2 *\/\n#if 0\n { \"it\",\ttZONE, -HOUR(3.5) },\/* Iran *\/\n#endif\n { \"zp4\",\ttZONE, -HOUR(4) },\t\/* USSR Zone 3 *\/\n { \"zp5\",\ttZONE, -HOUR(5) },\t\/* USSR Zone 4 *\/\n#if 0\n { \"ist\",\ttZONE, -HOUR(5.5) },\/* Indian Standard *\/\n#endif\n { \"zp6\",\ttZONE, -HOUR(6) },\t\/* USSR Zone 5 *\/\n#if\t0\n \/* For completeness. NST is also Newfoundland Stanard, and SST is\n * also Swedish Summer. *\/\n { \"nst\",\ttZONE, -HOUR(6.5) },\/* North Sumatra *\/\n { \"sst\",\ttZONE, -HOUR(7) },\t\/* South Sumatra, USSR Zone 6 *\/\n#endif\t\/* 0 *\/\n { \"wast\",\ttZONE, -HOUR(7) },\t\/* West Australian Standard *\/\n { \"wadt\",\ttDAYZONE, -HOUR(7) },\t\/* West Australian Daylight *\/\n#if 0\n { \"jt\",\ttZONE, -HOUR(7.5) },\/* Java (3pm in Cronusland!) *\/\n#endif\n { \"cct\",\ttZONE, -HOUR(8) },\t\/* China Coast, USSR Zone 7 *\/\n { \"jst\",\ttZONE, -HOUR(9) },\t\/* Japan Standard, USSR Zone 8 *\/\n#if 0\n { \"cast\",\ttZONE, -HOUR(9.5) },\/* Central Australian Standard *\/\n { \"cadt\",\ttDAYZONE, -HOUR(9.5) },\/* Central Australian Daylight *\/\n#endif\n { \"east\",\ttZONE, -HOUR(10) },\t\/* Eastern Australian Standard *\/\n { \"eadt\",\ttDAYZONE, -HOUR(10) },\t\/* Eastern Australian Daylight *\/\n { \"gst\",\ttZONE, -HOUR(10) },\t\/* Guam Standard, USSR Zone 9 *\/\n { \"nzt\",\ttZONE, -HOUR(12) },\t\/* New Zealand *\/\n { \"nzst\",\ttZONE, -HOUR(12) },\t\/* New Zealand Standard *\/\n { \"nzdt\",\ttDAYZONE, -HOUR(12) },\t\/* New Zealand Daylight *\/\n { \"idle\",\ttZONE, -HOUR(12) },\t\/* International Date Line East *\/\n { NULL }\n};\n\n\/* Military timezone table. *\/\nstatic TABLE const MilitaryTable[] = {\n { \"a\",\ttZONE,\tHOUR( 1) },\n { \"b\",\ttZONE,\tHOUR( 2) },\n { \"c\",\ttZONE,\tHOUR( 3) },\n { \"d\",\ttZONE,\tHOUR( 4) },\n { \"e\",\ttZONE,\tHOUR( 5) },\n { \"f\",\ttZONE,\tHOUR( 6) },\n { \"g\",\ttZONE,\tHOUR( 7) },\n { \"h\",\ttZONE,\tHOUR( 8) },\n { \"i\",\ttZONE,\tHOUR( 9) },\n { \"k\",\ttZONE,\tHOUR( 10) },\n { \"l\",\ttZONE,\tHOUR( 11) },\n { \"m\",\ttZONE,\tHOUR( 12) },\n { \"n\",\ttZONE,\tHOUR(- 1) },\n { \"o\",\ttZONE,\tHOUR(- 2) },\n { \"p\",\ttZONE,\tHOUR(- 3) },\n { \"q\",\ttZONE,\tHOUR(- 4) },\n { \"r\",\ttZONE,\tHOUR(- 5) },\n { \"s\",\ttZONE,\tHOUR(- 6) },\n { \"t\",\ttZONE,\tHOUR(- 7) },\n { \"u\",\ttZONE,\tHOUR(- 8) },\n { \"v\",\ttZONE,\tHOUR(- 9) },\n { \"w\",\ttZONE,\tHOUR(-10) },\n { \"x\",\ttZONE,\tHOUR(-11) },\n { \"y\",\ttZONE,\tHOUR(-12) },\n { \"z\",\ttZONE,\tHOUR( 0) },\n { NULL }\n};\n\n\f\n\n\n\/* ARGSUSED *\/\nstatic int\nyyerror(s)\n const char\t*s;\n{\n return 0;\n}\n\n\nstatic time_t\nToSeconds(time_t Hours,\n time_t Minutes,\n time_t Seconds,\n MERIDIAN Meridian)\n{\n if (Minutes < 0 || Minutes > 59 || Seconds < 0 || Seconds > 59)\n\treturn -1;\n switch (Meridian) {\n case MER24:\n\tif (Hours < 0 || Hours > 23)\n\t return -1;\n\treturn (Hours * 60L + Minutes) * 60L + Seconds;\n case MERam:\n\tif (Hours < 1 || Hours > 12)\n\t return -1;\n\tif (Hours == 12)\n\t Hours = 0;\n\treturn (Hours * 60L + Minutes) * 60L + Seconds;\n case MERpm:\n\tif (Hours < 1 || Hours > 12)\n\t return -1;\n\tif (Hours == 12)\n\t Hours = 0;\n\treturn ((Hours + 12) * 60L + Minutes) * 60L + Seconds;\n default:\n\tabort ();\n }\n \/* NOTREACHED *\/\n}\n\n\n\/* Year is either\n * A negative number, which means to use its absolute value (why?)\n * A number from 0 to 99, which means a year from 1900 to 1999, or\n * The actual year (>=100). *\/\nstatic time_t\nConvert (time_t Month,\n time_t Day,\n time_t Year,\n time_t Hours,\n time_t Minutes,\n time_t Seconds,\n MERIDIAN Meridian,\n DSTMODE DSTmode)\n{\n static int DaysInMonth[12] = {\n\t31, 0, 31, 30, 31, 30, 31, 31, 30, 31, 30, 31\n };\n time_t\ttod;\n time_t\tJulian;\n int\t\ti;\n\n if (Year < 0)\n\tYear = -Year;\n if (Year < 69)\n\tYear += 2000;\n else if (Year < 100)\n\tYear += 1900;\n DaysInMonth[1] = Year % 4 == 0 && (Year % 100 != 0 || Year % 400 == 0)\n\t\t ? 29 : 28;\n \/* Checking for 2038 bogusly assumes that time_t is 32 bits. But\n I'm too lazy to try to check for time_t overflow in another way. *\/\n if (Year < EPOCH || Year > 2038\n || Month < 1 || Month > 12\n \/* Lint fluff: \"conversion from long may lose accuracy\" *\/\n || Day < 1 || Day > DaysInMonth[(int)--Month])\n\treturn -1;\n\n for (Julian = Day - 1, i = 0; i < Month; i++)\n\tJulian += DaysInMonth[i];\n for (i = EPOCH; i < Year; i++)\n\tJulian += 365 + (i % 4 == 0);\n Julian *= SECSPERDAY;\n Julian += yyTimezone * 60L;\n if ((tod = ToSeconds(Hours, Minutes, Seconds, Meridian)) < 0)\n\treturn -1;\n Julian += tod;\n if (DSTmode == DSTon\n || (DSTmode == DSTmaybe && localtime(&Julian)->tm_isdst))\n\tJulian -= 60 * 60;\n return Julian;\n}\n\n\nstatic time_t\nDSTcorrect(time_t Start, time_t Future)\n{\n time_t\tStartDay;\n time_t\tFutureDay;\n\n StartDay = (localtime(&Start)->tm_hour + 1) % 24;\n FutureDay = (localtime(&Future)->tm_hour + 1) % 24;\n return (Future - Start) + (StartDay - FutureDay) * 60L * 60L;\n}\n\n\nstatic time_t\nRelativeDate(time_t Start, time_t DayOrdinal, time_t DayNumber)\n{\n struct tm\t*tm;\n time_t\tnow;\n\n now = Start;\n tm = localtime(&now);\n now += SECSPERDAY * ((DayNumber - tm->tm_wday + 7) % 7);\n now += 7 * SECSPERDAY * (DayOrdinal <= 0 ? DayOrdinal : DayOrdinal - 1);\n return DSTcorrect(Start, now);\n}\n\n\nstatic time_t\nRelativeMonth(time_t Start, time_t RelMonth)\n{\n struct tm\t*tm;\n time_t\tMonth;\n time_t\tYear;\n\n if (RelMonth == 0)\n\treturn 0;\n tm = localtime(&Start);\n Month = 12 * (tm->tm_year + 1900) + tm->tm_mon + RelMonth;\n Year = Month \/ 12;\n Month = Month % 12 + 1;\n return DSTcorrect(Start,\n\t Convert(Month, (time_t)tm->tm_mday, Year,\n\t\t(time_t)tm->tm_hour, (time_t)tm->tm_min, (time_t)tm->tm_sec,\n\t\tMER24, DSTmaybe));\n}\n\n\nstatic int\nLookupWord(char *buff)\n{\n register char\t*p;\n register char\t*q;\n register const TABLE\t*tp;\n int\t\t\ti;\n int\t\t\tabbrev;\n\n \/* Make it lowercase. *\/\n for (p = buff; *p; p++)\n\tif (isupper(*p))\n\t *p = tolower(*p);\n\n if (strcmp(buff, \"am\") == 0 || strcmp(buff, \"a.m.\") == 0) {\n\tyylval.Meridian = MERam;\n\treturn tMERIDIAN;\n }\n if (strcmp(buff, \"pm\") == 0 || strcmp(buff, \"p.m.\") == 0) {\n\tyylval.Meridian = MERpm;\n\treturn tMERIDIAN;\n }\n\n \/* See if we have an abbreviation for a month. *\/\n if (strlen(buff) == 3)\n\tabbrev = 1;\n else if (strlen(buff) == 4 && buff[3] == '.') {\n\tabbrev = 1;\n\tbuff[3] = '\\0';\n }\n else\n\tabbrev = 0;\n\n for (tp = MonthDayTable; tp->name; tp++) {\n\tif (abbrev) {\n\t if (strncmp(buff, tp->name, 3) == 0) {\n\t\tyylval.Number = tp->value;\n\t\treturn tp->type;\n\t }\n\t}\n\telse if (strcmp(buff, tp->name) == 0) {\n\t yylval.Number = tp->value;\n\t return tp->type;\n\t}\n }\n\n for (tp = TimezoneTable; tp->name; tp++)\n\tif (strcmp(buff, tp->name) == 0) {\n\t yylval.Number = tp->value;\n\t return tp->type;\n\t}\n\n if (strcmp(buff, \"dst\") == 0) \n\treturn tDST;\n\n for (tp = UnitsTable; tp->name; tp++)\n\tif (strcmp(buff, tp->name) == 0) {\n\t yylval.Number = tp->value;\n\t return tp->type;\n\t}\n\n \/* Strip off any plural and try the units table again. *\/\n i = strlen(buff) - 1;\n if (buff[i] == 's') {\n\tbuff[i] = '\\0';\n\tfor (tp = UnitsTable; tp->name; tp++)\n\t if (strcmp(buff, tp->name) == 0) {\n\t\tyylval.Number = tp->value;\n\t\treturn tp->type;\n\t }\n\tbuff[i] = 's';\t\t\/* Put back for \"this\" in OtherTable. *\/\n }\n\n for (tp = OtherTable; tp->name; tp++)\n\tif (strcmp(buff, tp->name) == 0) {\n\t yylval.Number = tp->value;\n\t return tp->type;\n\t}\n\n \/* Military timezones. *\/\n if (buff[1] == '\\0' && isalpha(*buff)) {\n\tfor (tp = MilitaryTable; tp->name; tp++)\n\t if (strcmp(buff, tp->name) == 0) {\n\t\tyylval.Number = tp->value;\n\t\treturn tp->type;\n\t }\n }\n\n \/* Drop out any periods and try the timezone table again. *\/\n for (i = 0, p = q = buff; *q; q++)\n\tif (*q != '.')\n\t *p++ = *q;\n\telse\n\t i++;\n *p = '\\0';\n if (i)\n\tfor (tp = TimezoneTable; tp->name; tp++)\n\t if (strcmp(buff, tp->name) == 0) {\n\t\tyylval.Number = tp->value;\n\t\treturn tp->type;\n\t }\n\n return tID;\n}\n\n\nstatic int\nyylex()\n{\n register char\tc;\n register char\t*p;\n char\t\tbuff[20];\n int\t\t\tCount;\n int\t\t\tsign;\n\n for ( ; ; ) {\n\twhile (isspace(*yyInput))\n\t yyInput++;\n\n\tif (isdigit(c = *yyInput) || c == '-' || c == '+') {\n\t if (c == '-' || c == '+') {\n\t\tsign = c == '-' ? -1 : 1;\n\t\tif (!isdigit(*++yyInput))\n\t\t \/* skip the '-' sign *\/\n\t\t continue;\n\t }\n\t else\n\t\tsign = 0;\n\t for (yylval.Number = 0; isdigit(c = *yyInput++); )\n\t\tyylval.Number = 10 * yylval.Number + c - '0';\n\t yyInput--;\n\t if (sign < 0)\n\t\tyylval.Number = -yylval.Number;\n\t return sign ? tSNUMBER : tUNUMBER;\n\t}\n\tif (isalpha(c)) {\n\t for (p = buff; isalpha(c = *yyInput++) || c == '.'; )\n\t\tif (p < &buff[sizeof buff - 1])\n\t\t *p++ = c;\n\t *p = '\\0';\n\t yyInput--;\n\t return LookupWord(buff);\n\t}\n\tif (c != '(')\n\t return *yyInput++;\n\tCount = 0;\n\tdo {\n\t c = *yyInput++;\n\t if (c == '\\0')\n\t\treturn c;\n\t if (c == '(')\n\t\tCount++;\n\t else if (c == ')')\n\t\tCount--;\n\t} while (Count > 0);\n }\n}\n\n#define TM_YEAR_ORIGIN 1900\n\n\/* Yield A - B, measured in seconds. *\/\nstatic long\ndifftm (struct tm *a, struct tm *b)\n{\n int ay = a->tm_year + (TM_YEAR_ORIGIN - 1);\n int by = b->tm_year + (TM_YEAR_ORIGIN - 1);\n int days = (\n\t \/* difference in day of year *\/\n\t a->tm_yday - b->tm_yday\n\t \/* + intervening leap days *\/\n\t + ((ay >> 2) - (by >> 2))\n\t - (ay\/100 - by\/100)\n\t + ((ay\/100 >> 2) - (by\/100 >> 2))\n\t \/* + difference in years * 365 *\/\n\t + (long)(ay-by) * 365\n\t );\n return (60*(60*(24*days + (a->tm_hour - b->tm_hour))\n\t + (a->tm_min - b->tm_min))\n\t + (a->tm_sec - b->tm_sec));\n}\n\ntime_t\nsvn_parse_date(char *p, struct getdate_time *now)\n{\n struct tm\t\t*tm, gmt;\n struct getdate_time\tftz;\n time_t\t\tStart;\n time_t\t\ttod;\n time_t nowtime;\n\n yyInput = p;\n if (now == NULL) {\n\tstruct tm *gmt_ptr;\n\n now = &ftz;\n\t(void)time (&nowtime);\n\n\tgmt_ptr = gmtime (&nowtime);\n\tif (gmt_ptr != NULL)\n\t{\n\t \/* Make a copy, in case localtime modifies *tm (I think\n\t that comment now applies to *gmt_ptr, but I am too\n\t lazy to dig into how gmtime and locatime allocate the\n\t structures they return pointers to). *\/\n\t gmt = *gmt_ptr;\n\t}\n\n\tif (! (tm = localtime (&nowtime)))\n\t return -1;\n\n\tif (gmt_ptr != NULL)\n\t ftz.timezone = difftm (&gmt, tm) \/ 60;\n\telse\n\t \/* We are on a system like VMS, where the system clock is\n\t in local time and the system has no concept of timezones.\n\t Hopefully we can fake this out (for the case in which the\n\t user specifies no timezone) by just saying the timezone\n\t is zero. *\/\n\t ftz.timezone = 0;\n\n\tif(tm->tm_isdst)\n\t ftz.timezone += 60;\n }\n else\n {\n\tnowtime = now->time;\n }\n\n tm = localtime(&nowtime);\n yyYear = tm->tm_year + 1900;\n yyMonth = tm->tm_mon + 1;\n yyDay = tm->tm_mday;\n yyTimezone = now->timezone;\n yyDSTmode = DSTmaybe;\n yyHour = 0;\n yyMinutes = 0;\n yySeconds = 0;\n yyMeridian = MER24;\n yyRelSeconds = 0;\n yyRelMonth = 0;\n yyHaveDate = 0;\n yyHaveDay = 0;\n yyHaveRel = 0;\n yyHaveTime = 0;\n yyHaveZone = 0;\n\n if (yyparse()\n || yyHaveTime > 1 || yyHaveZone > 1 || yyHaveDate > 1 || yyHaveDay > 1)\n\treturn -1;\n\n if (yyHaveDate || yyHaveTime || yyHaveDay) {\n\tStart = Convert(yyMonth, yyDay, yyYear, yyHour, yyMinutes, yySeconds,\n\t\t yyMeridian, yyDSTmode);\n\tif (Start < 0)\n\t return -1;\n }\n else {\n\tStart = nowtime;\n\tif (!yyHaveRel)\n\t Start -= ((tm->tm_hour * 60L + tm->tm_min) * 60L) + tm->tm_sec;\n }\n\n Start += yyRelSeconds;\n Start += RelativeMonth(Start, yyRelMonth);\n\n if (yyHaveDay && !yyHaveDate) {\n\ttod = RelativeDate(Start, yyDayOrdinal, yyDayNumber);\n\tStart += tod;\n }\n\n \/* Have to do *something* with a legitimate -1 so it's distinguishable\n * from the error return value. (Alternately could set errno on error.) *\/\n return Start == -1 ? 0 : Start;\n}\n\n\n#if\tdefined(TEST)\n\n\/* ARGSUSED *\/\nint\nmain(int ac, char *av[])\n{\n char\tbuff[128];\n time_t\td;\n\n (void)printf(\"Enter date, or blank line to exit.\\n\\t> \");\n (void)fflush(stdout);\n while (gets(buff) && buff[0]) {\n\td = svn_parse_date(buff, (struct getdate_time *)NULL);\n\tif (d == -1)\n\t (void)printf(\"Bad format - couldn't convert.\\n\");\n\telse\n\t (void)printf(\"%s\", ctime(&d));\n\t(void)printf(\"\\t> \");\n\t(void)fflush(stdout);\n }\n exit(0);\n \/* NOTREACHED *\/\n}\n#endif\t\/* defined(TEST) *\/\n","returncode":0,"stderr":"","license":"apache-2.0","lang":"Redcode"} {"commit":"3e8fd521bd43ab0fb73397b2a605268497306d1b","subject":"correct 3D NUWS ds","message":"correct 3D NUWS ds\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"b_hncocacbgp3d.2.nuws.cw","new_file":"b_hncocacbgp3d.2.nuws.cw","new_contents":";b_hncocacbgp3d.2.nuws.cw\n;with NUWS in 15N dimension (for highly folded spectra)\n;NB acquistion order 312 not 321\n;Chris Waudby Dec 2017\n;\n;avance-version (15\/03\/12)\n;best-HN(CO)CACB\n;3D sequence with\n; inverse correlation for triple resonance using multiple\n; inept transfer steps\n;\n; F1(H) -> F3(N) -> F2(C=O) -> F2(Ca -> Cb,t1)\n; -> F2(C=O) -> F3(N,t2) -> F1(H,t3)\n;\n;on\/off resonance Ca and C=O pulses using shaped pulse\n;using shaped pulses for inversion and refocussing on f3\n;phase sensitive (t1)\n;phase sensitive using Echo\/Antiecho (t2)\n;using semi constant time in t2\n;(use parameterset B_HNCOCACBGP3D)\n;\n;P. Schanda, H. v. Melckebeke & B. Brutscher, \n; J. Am. Chem. Soc. 128, 9042-9043 (2006)\n;E. Lescop, P. Schanda & B. Brutscher, \n; J. Magn. Reson. 187 163-169 (2007)\n;(S. Grzesiek & A. Bax, J. Magn. Reson. 96, 432 - 440 (1992))\n;(J. Schleucher, M. Sattler & C. Griesinger, \n; Angew. Chem. Int. Ed. 32, 1489-1491 (1993))\n;(L.E. Kay, G.Y. Xu & T. Yamazaki, J. Magn. Reson. A109, \n; 129-133 (1994))\n;\n;$CLASS=HighRes\n;$DIM=3D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\ndefine loopcounter dsFlag\n\"dsFlag=1\"\n\n\"d11=30m\"\n\n\"d22=4.5m\"\n\"d23=12m\"\n\"d26=2.7m\"\n\n# ifdef LABEL_CB\n\"d28=7.2m\"\n# else\n\"d28=3.6m\"\n# endif \/*LABEL_CB*\/\n\n\"p29=250u\"\n\n\n# ifdef CALC_SP\n\"p41=(bwfac25\/(cnst55*cnst51*bf1))*1000000\"\n\"spw25=plw1\/((p41*90.0)\/(p1*totrot25))*((p41*90.0)\/(p1*totrot25))*(integfac25*integfac25)\"\n\"spw27=plw1\/((p41*90.0)\/(p1*totrot27))*((p41*90.0)\/(p1*totrot27))*(integfac27*integfac27)\"\n\"spoal25=1\"\n\"spoal27=0\"\n\n\"p42=(bwfac26\/(cnst55*cnst52*bf1))*1000000\"\n\"spw26=plw1\/((p42*90.0)\/(p1*totrot26))*((p42*90.0)\/(p1*totrot26))*(integfac26*integfac26)\"\n\"spoal26=0.5\"\n\n\"p43=(bwfac28\/(cnst55*cnst53*bf1))*1000000\"\n\"spw28=plw1\/((p43*90.0)\/(p1*totrot28))*((p43*90.0)\/(p1*totrot28))*(integfac28*integfac28)\"\n\"spw29=plw1\/((p43*90.0)\/(p1*totrot29))*((p43*90.0)\/(p1*totrot29))*(integfac29*integfac29)\"\n\"spoal28=1\"\n\"spoal29=0\"\n# endif \/*CALC_SP*\/\n\n\n\"d0=3u\"\n\"d10=3u\"\n\"d29=3u\"\n\"d30=d23-p43-4u-p21*4\/PI\"\n\n\"in0=inf1\/2\"\n\"in10=inf2\/2\"\n\n\"FACTOR2=d30*10000000*2\/td2\"\n\"INCR2=FACTOR2\/10000000\"\n\n\"if ( INCR2 > in10 ) { in30 = in10; } else { in30 = INCR2; }\"\n\"if ( INCR2 > in10 ) { in29 = 0; } else { in29=in10-INCR2; }\"\n\n\n\"TAU=larger(p14,p44)\"\n\n\"DELTA=d0*2+larger(TAU,p56)-TAU\"\n\"DELTA1=d26-p29-d16-p41*cnst41-larger(p42,p56)\/2\"\n\"DELTA2=d23-d26-p44-p16-d16-p14-d29\"\n\"DELTA3=d26-p19-d16-p42\/2\"\n\"DELTA4=d26-p29-d16-p43*cnst43-larger(p42,p56)\/2\"\n\"DELTA5=p16+d16+de+8u\" \n\"DELTA6=d23-larger(p42,p57)\/2\"\n\"DELTA7=d23-larger(p42,p57)\/2-p44-d26\"\n\"DELTA8=d26-p14-d10\"\n\"DELTA9=d22-p14-4u\"\n\n\n\"spoff2=0\"\n\"spoff3=0\"\n\"spoff5=bf2*((cnst22-cnst21)\/1000000)\"\n\"spoff7=bf2*((cnst21-cnst23)\/1000000)\"\n\"spoff8=0\"\n\n\"spoff25=bf1*(cnst54\/1000000)-o1\"\n\"spoff26=bf1*(cnst54\/1000000)-o1\"\n\"spoff27=bf1*(cnst54\/1000000)-o1\"\n\"spoff28=bf1*(cnst54\/1000000)-o1\"\n\"spoff29=bf1*(cnst54\/1000000)-o1\"\n\"spoff30=0\"\n\n; number of complex points\n\"l3=td1\/2\"\n\"l6=td2\/2\"\n\naqseq 312\n\n\n\"acqt0=0\"\nbaseopt_echo\n\n\n1 d11 ze\n d11 pl26:f3 \n2 d11 do:f3\n3 d1 fq=cnst21(bf ppm):f2\n 50u UNBLKGRAD\n\n (p41:sp25 ph1)\n p29:gp3\n d16\n DELTA1\n (center (p42:sp26 ph1) (p56:sp39 ph1):f3 )\n DELTA1\n p29:gp3\n d16\n (p41:sp27 ph2):f1 \n\n p16:gp4\n d16 pl3:f3\n\n (p21 ph1):f3\n DELTA6\n (center (p14:sp3 ph1):f2 (p57:sp40 ph1):f3 )\n DELTA7\n (p44:sp30 ph1)\n d26 pl3:f3\n (p21 ph1):f3\n (p44:sp30 ph1)\n\n p16:gp5\n d16\n\n (p13:sp2 ph3):f2\n 4u\n (p14:sp5 ph1):f2\n DELTA9\n (p14:sp3 ph1):f2\n 4u\n (p14:sp5 ph1):f2\n DELTA9\n (p13:sp8 ph2):f2\n\n 4u\n 30u fq=cnst23(bf ppm):f2\n\n (p13:sp2 ph4):f2\n d28\n (p14:sp3 ph1):f2\n d28\n (p13:sp8 ph2):f2\n d0\n (center (p44:sp30 ph1) (p14:sp7 ph1):f2 (p56:sp39 ph7):f3 )\n d0\n 4u\n (p14:sp3 ph1):f2\n DELTA\n (center (p44:sp30 ph1) (p14:sp7 ph1):f2 )\n 4u\n (p13:sp2 ph9):f2\n d28\n (p14:sp3 ph1):f2\n d28\n (p13:sp8 ph10):f2\n\n 4u\n 30u fq=cnst21(bf ppm):f2\n\n (p13:sp2 ph2):f2\n DELTA9\n (p14:sp5 ph1):f2\n 4u\n (p14:sp3 ph1):f2\n DELTA9\n (p14:sp5 ph1):f2\n 4u\n (p13:sp8 ph1):f2\n\n p16:gp6\n d16 pl3:f3\n\n (p44:sp30 ph1)\n (p21 ph8):f3\n 2u\n (p56:sp39 ph1):f3\n d10\n (p14:sp5 ph1):f2\n DELTA8\n (p44:sp30 ph1)\n DELTA2\n p16:gp1*EA\n d16 \n (p14:sp3 ph1):f2 \n d29\n (p56:sp39 ph7):f3\n d30\n 2u pl3:f3\n (p43:sp28 ph1) \n (p21 ph5):f3\n p19:gp7\n d16\n DELTA3\n (center (p42:sp26 ph1) (p57:sp40 ph1):f3 )\n DELTA3\n p19:gp7\n d16 pl3:f3\n (p21 ph6):f3\n\n (p43:sp29 ph2)\n p29:gp8\n d16\n DELTA4\n (center (p42:sp26 ph1) (p56:sp39 ph1):f3 )\n DELTA4\n p29:gp8\n d16\n (p43:sp28 ph1)\n DELTA5\n (p42:sp26 ph1)\n 4u\n p16:gp2\n d16 pl26:f3\n 4u BLKGRAD\n go=2 ph31 cpd3:f3 \n\n; begin NUWS bit \n if \"dsFlag==0\" goto 10\n zd\n \"dsFlag=0\"\n goto 2 ; repeat following ds (without counting it as part of vclist)\n10 4u\n\n; repeat acquisition block according to schedule in vclist\n lo to 2 times c\n\n; save data, reset scan counter\n 4u do:f3\n d11 wr #0 if #0 zd \n\n; 13C looping\n 1u dp9\n 1u dp10\n lo to 3 times 2\n 1u id0\n 1u ip9\n 1u ip9\n lo to 3 times l3\n\n; 15N looping (and NUWS incrementation)\n 4u ivc\n 1u rp9\n 1u rp10\n 1u rd0\n 1u igrad EA\n 1u ip6\n 1u ip6\n lo to 3 times 2\n 1u id10\n 1u id29\n 1u dd30\n 1u ip8\n 1u ip8\n 1u ip31\n 1u ip31\n lo to 3 times l6\n\n; d11 do:f3 mc #0 to 2 \n; F1PH(calph(ph9, -90) & calph(ph10, -90), caldel(d0, +in0) & calph(ph9, +180)) \n; F2EA(calgrad(EA) & calph(ph6, +180), caldel(d10, +in10) & caldel(d29, +in29) & caldel(d30, -in30) & calph(ph8, +180) & calph(ph31, +180))\n; TAU\nexit\n\n\nph1=0\nph2=1 \nph3=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph4=0\nph5=0 0 2 2\nph6=1 1 3 3\nph7=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph8=0\nph9=3 1\nph10=0 2 0 2 2 0 2 0\nph31=0 2 2 0 2 0 0 2 2 0 0 2 0 2 2 0\n\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB low power decoupling\n;sp2: f2 channel - shaped pulse 90 degree (on resonance)\n;sp3: f2 channel - shaped pulse 180 degree (on resonance)\n;sp5: f2 channel - shaped pulse 180 degree (Ca off resonance)\n;sp7: f2 channel - shaped pulse 180 degree (C=O off resonance)\n;sp8: f2 channel - shaped pulse 90 degree (on resonance)\n; for time reversed pulse\n;sp25: f1 channel - shaped pulse 90 degree (Pc9_4_90.1000)\n;sp26: f1 channel - shaped pulse 180 degree (Reburp.1000)\n;sp27: f1 channel - shaped pulse 90 degree (Pc9_4_90.1000)\n; for time reversed pulse\n;sp28: f1 channel - shaped pulse 90 degree (Eburp2.1000)\n;sp29: f1 channel - shaped pulse 90 degree (Eburp2tr.1000)\n; for time reversed pulse\n;sp30: f1 channel - shaped pulse 180 degree (Bip720,50,20.1)\n;sp39: f3 channel - shaped pulse 180 degree (Bip720,50,20.1)\n;sp40: f3 channel - shaped pulse 180 degree (Reburp.1000)\n;p13: f2 channel - 90 degree shaped pulse\n;p14: f2 channel - 180 degree shaped pulse\n;p16: homospoil\/gradient pulse [1 msec]\n;p19: gradient pulse 2 [500 usec]\n;p21: f3 channel - 90 degree high power pulse\n;p29: gradient pulse 3 [250 usec]\n;p41: f1 channel - 90 degree shaped pulse for excitation\n; Pc9_4_90.1000 (2.2ms at 600.13 MHz)\n;p42: f1 channel - 180 degree shaped pulse for refocussing\n; Reburp.1000 (1.4ms at 600.13 MHz)\n;p43: f1 channel - 90 degree shaped pulse for excitation\n; Eburp2.1000\/Eburp2tr.1000 (1.7ms at 600.13 MHz)\n;p44: f1 channel - 180 degree shaped pulse for refocussing\n; Bip720,50,20.1 (200us at 600.13 MHz)\n;p56: f3 channel - 180 degree shaped pulse for inversion\n; Bip720,50,20.1 (500us at 600.13 MHz)\n;p57: f3 channel - 180 degree shaped pulse for refocussing\n; Reburp.1000 (1.6ms at 600.13 MHz)\n;d0 : incremented delay (F1 in 3D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d10: incremented delay (F2 in 3D) [3 usec]\n;d11: delay for disk I\/O [30 msec]\n;d16: delay for homospoil\/gradient recovery\n;d22: 1\/(4J(COCa) [4.5 msec]\n;d23: 1\/(4J(NCO) [12 msec]\n;d26: 1\/(4J(NH) [2.7 msec]\n;d28: 1\/(4J(CaCb) [3.6 msec or 7.2 msec]\n;d29: incremented delay (F2 in 3D) [3 usec]\n;d30: decremented delay (F2 in 3D) = d23-p43-4u-p21*4\/PI\n;cnst21: CO chemical shift (offset, in ppm)\n;cnst22: Calpha chemical shift (offset, in ppm)\n;cnst23: Caliphatic chemical shift (offset, in ppm)\n;cnst41: compensation of chemical shift evolution during p41\n; Pc9_4_90.1000: 0.529\n;cnst43: compensation of chemical shift evolution during p43\n; Eburp2.1000: 0.5\n;cnst51: scaling factor for p41 to compensate for transition region\n; Pc9_4_90.1000: 1.172\n;cnst52: scaling factor for p42 to compensate for transition region\n; Reburp.1000: 1.426\n;cnst53: scaling factor for p43 to compensate for transition region\n; Eburp2.1000: 1.000\n;cnst54: H(N) chemical shift (offset, in ppm)\n;cnst55: H(N) bandwidth (in ppm)\n;o2p: Caliphatic chemical shift (cnst23)\n;inf1: 1\/SW(Cali) = 2 * DW(Cali)\n;inf2: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/(2 * SW(Cali)) = DW(Cali)\n;nd0: 2\n;in10: 1\/(2 * SW(N)) = DW(N)\n;nd10: 2\n;in29: = (1 - k2) * in10\n;in30: = k2 * in10\n;ns: 8 * n\n;ds: >= 16\n;aq: <= 50 msec\n;td1: number of experiments in F1\n;td2: number of experiments in F2\n;FnMODE: States-TPPI (or TPPI) in F1\n;FnMODE: echo-antiecho in F2\n;cpd3: decoupling according to sequence defined by cpdprg3: garp4.p62\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 80%\n;gpz2: 8.1%\n;gpz3: 11%\n;gpz4: 70%\n;gpz5: 40%\n;gpz6: 75%\n;gpz7: 29%\n;gpz8: 17%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.32\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n;gpnam6: SMSQ10.100\n;gpnam7: SMSQ10.50\n;gpnam8: SMSQ10.32\n\n\n\n ;preprocessor-flags-start\n;LABEL_CB: for Cb only start experiment with\n; option -DLABEL_CB (eda: ZGOPTNS)\n;CALC_SP: for calculation of all bandselective Proton pulses based on cnst54 and cnst55\n; option -DCALC_SP (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n\n;$Id: b_hncocacbgp3d.2,v 1.1.2.2 2015\/03\/12 17:07:07 ber Exp $\n","old_contents":";b_hncocacbgp3d.2.nuws.cw\n;with NUWS in 15N dimension (for highly folded spectra)\n;NB acquistion order 312 not 321\n;Chris Waudby Dec 2017\n;\n;avance-version (15\/03\/12)\n;best-HN(CO)CACB\n;3D sequence with\n; inverse correlation for triple resonance using multiple\n; inept transfer steps\n;\n; F1(H) -> F3(N) -> F2(C=O) -> F2(Ca -> Cb,t1)\n; -> F2(C=O) -> F3(N,t2) -> F1(H,t3)\n;\n;on\/off resonance Ca and C=O pulses using shaped pulse\n;using shaped pulses for inversion and refocussing on f3\n;phase sensitive (t1)\n;phase sensitive using Echo\/Antiecho (t2)\n;using semi constant time in t2\n;(use parameterset B_HNCOCACBGP3D)\n;\n;P. Schanda, H. v. Melckebeke & B. Brutscher, \n; J. Am. Chem. Soc. 128, 9042-9043 (2006)\n;E. Lescop, P. Schanda & B. Brutscher, \n; J. Magn. Reson. 187 163-169 (2007)\n;(S. Grzesiek & A. Bax, J. Magn. Reson. 96, 432 - 440 (1992))\n;(J. Schleucher, M. Sattler & C. Griesinger, \n; Angew. Chem. Int. Ed. 32, 1489-1491 (1993))\n;(L.E. Kay, G.Y. Xu & T. Yamazaki, J. Magn. Reson. A109, \n; 129-133 (1994))\n;\n;$CLASS=HighRes\n;$DIM=3D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\ndefine loopcounter dsFlag\n\"dsFlag=1\"\n\n\"d11=30m\"\n\n\"d22=4.5m\"\n\"d23=12m\"\n\"d26=2.7m\"\n\n# ifdef LABEL_CB\n\"d28=7.2m\"\n# else\n\"d28=3.6m\"\n# endif \/*LABEL_CB*\/\n\n\"p29=250u\"\n\n\n# ifdef CALC_SP\n\"p41=(bwfac25\/(cnst55*cnst51*bf1))*1000000\"\n\"spw25=plw1\/((p41*90.0)\/(p1*totrot25))*((p41*90.0)\/(p1*totrot25))*(integfac25*integfac25)\"\n\"spw27=plw1\/((p41*90.0)\/(p1*totrot27))*((p41*90.0)\/(p1*totrot27))*(integfac27*integfac27)\"\n\"spoal25=1\"\n\"spoal27=0\"\n\n\"p42=(bwfac26\/(cnst55*cnst52*bf1))*1000000\"\n\"spw26=plw1\/((p42*90.0)\/(p1*totrot26))*((p42*90.0)\/(p1*totrot26))*(integfac26*integfac26)\"\n\"spoal26=0.5\"\n\n\"p43=(bwfac28\/(cnst55*cnst53*bf1))*1000000\"\n\"spw28=plw1\/((p43*90.0)\/(p1*totrot28))*((p43*90.0)\/(p1*totrot28))*(integfac28*integfac28)\"\n\"spw29=plw1\/((p43*90.0)\/(p1*totrot29))*((p43*90.0)\/(p1*totrot29))*(integfac29*integfac29)\"\n\"spoal28=1\"\n\"spoal29=0\"\n# endif \/*CALC_SP*\/\n\n\n\"d0=3u\"\n\"d10=3u\"\n\"d29=3u\"\n\"d30=d23-p43-4u-p21*4\/PI\"\n\n\"in0=inf1\/2\"\n\"in10=inf2\/2\"\n\n\"FACTOR2=d30*10000000*2\/td2\"\n\"INCR2=FACTOR2\/10000000\"\n\n\"if ( INCR2 > in10 ) { in30 = in10; } else { in30 = INCR2; }\"\n\"if ( INCR2 > in10 ) { in29 = 0; } else { in29=in10-INCR2; }\"\n\n\n\"TAU=larger(p14,p44)\"\n\n\"DELTA=d0*2+larger(TAU,p56)-TAU\"\n\"DELTA1=d26-p29-d16-p41*cnst41-larger(p42,p56)\/2\"\n\"DELTA2=d23-d26-p44-p16-d16-p14-d29\"\n\"DELTA3=d26-p19-d16-p42\/2\"\n\"DELTA4=d26-p29-d16-p43*cnst43-larger(p42,p56)\/2\"\n\"DELTA5=p16+d16+de+8u\" \n\"DELTA6=d23-larger(p42,p57)\/2\"\n\"DELTA7=d23-larger(p42,p57)\/2-p44-d26\"\n\"DELTA8=d26-p14-d10\"\n\"DELTA9=d22-p14-4u\"\n\n\n\"spoff2=0\"\n\"spoff3=0\"\n\"spoff5=bf2*((cnst22-cnst21)\/1000000)\"\n\"spoff7=bf2*((cnst21-cnst23)\/1000000)\"\n\"spoff8=0\"\n\n\"spoff25=bf1*(cnst54\/1000000)-o1\"\n\"spoff26=bf1*(cnst54\/1000000)-o1\"\n\"spoff27=bf1*(cnst54\/1000000)-o1\"\n\"spoff28=bf1*(cnst54\/1000000)-o1\"\n\"spoff29=bf1*(cnst54\/1000000)-o1\"\n\"spoff30=0\"\n\n; number of complex points\n\"l3=td1\/2\"\n\"l6=td2\/2\"\n\naqseq 312\n\n\n\"acqt0=0\"\nbaseopt_echo\n\n\n1 d11 ze\n d11 pl26:f3 \n2 d11 do:f3\n3 d1 fq=cnst21(bf ppm):f2\n 50u UNBLKGRAD\n\n (p41:sp25 ph1)\n p29:gp3\n d16\n DELTA1\n (center (p42:sp26 ph1) (p56:sp39 ph1):f3 )\n DELTA1\n p29:gp3\n d16\n (p41:sp27 ph2):f1 \n\n p16:gp4\n d16 pl3:f3\n\n (p21 ph1):f3\n DELTA6\n (center (p14:sp3 ph1):f2 (p57:sp40 ph1):f3 )\n DELTA7\n (p44:sp30 ph1)\n d26 pl3:f3\n (p21 ph1):f3\n (p44:sp30 ph1)\n\n p16:gp5\n d16\n\n (p13:sp2 ph3):f2\n 4u\n (p14:sp5 ph1):f2\n DELTA9\n (p14:sp3 ph1):f2\n 4u\n (p14:sp5 ph1):f2\n DELTA9\n (p13:sp8 ph2):f2\n\n 4u\n 30u fq=cnst23(bf ppm):f2\n\n (p13:sp2 ph4):f2\n d28\n (p14:sp3 ph1):f2\n d28\n (p13:sp8 ph2):f2\n d0\n (center (p44:sp30 ph1) (p14:sp7 ph1):f2 (p56:sp39 ph7):f3 )\n d0\n 4u\n (p14:sp3 ph1):f2\n DELTA\n (center (p44:sp30 ph1) (p14:sp7 ph1):f2 )\n 4u\n (p13:sp2 ph9):f2\n d28\n (p14:sp3 ph1):f2\n d28\n (p13:sp8 ph10):f2\n\n 4u\n 30u fq=cnst21(bf ppm):f2\n\n (p13:sp2 ph2):f2\n DELTA9\n (p14:sp5 ph1):f2\n 4u\n (p14:sp3 ph1):f2\n DELTA9\n (p14:sp5 ph1):f2\n 4u\n (p13:sp8 ph1):f2\n\n p16:gp6\n d16 pl3:f3\n\n (p44:sp30 ph1)\n (p21 ph8):f3\n 2u\n (p56:sp39 ph1):f3\n d10\n (p14:sp5 ph1):f2\n DELTA8\n (p44:sp30 ph1)\n DELTA2\n p16:gp1*EA\n d16 \n (p14:sp3 ph1):f2 \n d29\n (p56:sp39 ph7):f3\n d30\n 2u pl3:f3\n (p43:sp28 ph1) \n (p21 ph5):f3\n p19:gp7\n d16\n DELTA3\n (center (p42:sp26 ph1) (p57:sp40 ph1):f3 )\n DELTA3\n p19:gp7\n d16 pl3:f3\n (p21 ph6):f3\n\n (p43:sp29 ph2)\n p29:gp8\n d16\n DELTA4\n (center (p42:sp26 ph1) (p56:sp39 ph1):f3 )\n DELTA4\n p29:gp8\n d16\n (p43:sp28 ph1)\n DELTA5\n (p42:sp26 ph1)\n 4u\n p16:gp2\n d16 pl26:f3\n 4u BLKGRAD\n go=2 ph31 cpd3:f3 \n\n; begin NUWS bit \n if \"dsFlag==0\" goto 10\n zd\n \"dsFlag=0\"\n10 4u\n\n; repeat acquisition block according to schedule in vclist\n lo to 2 times c\n\n; save data, reset scan counter\n 4u do:f3\n d11 wr #0 if #0 zd \n\n; 13C looping\n 1u dp9\n 1u dp10\n lo to 3 times 2\n 1u id0\n 1u ip9\n 1u ip9\n lo to 3 times l3\n\n; 15N looping (and NUWS incrementation)\n 4u ivc\n 1u rp9\n 1u rp10\n 1u rd0\n 1u igrad EA\n 1u ip6\n 1u ip6\n lo to 3 times 2\n 1u id10\n 1u id29\n 1u dd30\n 1u ip8\n 1u ip8\n 1u ip31\n 1u ip31\n lo to 3 times l6\n\n; d11 do:f3 mc #0 to 2 \n; F1PH(calph(ph9, -90) & calph(ph10, -90), caldel(d0, +in0) & calph(ph9, +180)) \n; F2EA(calgrad(EA) & calph(ph6, +180), caldel(d10, +in10) & caldel(d29, +in29) & caldel(d30, -in30) & calph(ph8, +180) & calph(ph31, +180))\n; TAU\nexit\n\n\nph1=0\nph2=1 \nph3=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph4=0\nph5=0 0 2 2\nph6=1 1 3 3\nph7=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph8=0\nph9=3 1\nph10=0 2 0 2 2 0 2 0\nph31=0 2 2 0 2 0 0 2 2 0 0 2 0 2 2 0\n\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB low power decoupling\n;sp2: f2 channel - shaped pulse 90 degree (on resonance)\n;sp3: f2 channel - shaped pulse 180 degree (on resonance)\n;sp5: f2 channel - shaped pulse 180 degree (Ca off resonance)\n;sp7: f2 channel - shaped pulse 180 degree (C=O off resonance)\n;sp8: f2 channel - shaped pulse 90 degree (on resonance)\n; for time reversed pulse\n;sp25: f1 channel - shaped pulse 90 degree (Pc9_4_90.1000)\n;sp26: f1 channel - shaped pulse 180 degree (Reburp.1000)\n;sp27: f1 channel - shaped pulse 90 degree (Pc9_4_90.1000)\n; for time reversed pulse\n;sp28: f1 channel - shaped pulse 90 degree (Eburp2.1000)\n;sp29: f1 channel - shaped pulse 90 degree (Eburp2tr.1000)\n; for time reversed pulse\n;sp30: f1 channel - shaped pulse 180 degree (Bip720,50,20.1)\n;sp39: f3 channel - shaped pulse 180 degree (Bip720,50,20.1)\n;sp40: f3 channel - shaped pulse 180 degree (Reburp.1000)\n;p13: f2 channel - 90 degree shaped pulse\n;p14: f2 channel - 180 degree shaped pulse\n;p16: homospoil\/gradient pulse [1 msec]\n;p19: gradient pulse 2 [500 usec]\n;p21: f3 channel - 90 degree high power pulse\n;p29: gradient pulse 3 [250 usec]\n;p41: f1 channel - 90 degree shaped pulse for excitation\n; Pc9_4_90.1000 (2.2ms at 600.13 MHz)\n;p42: f1 channel - 180 degree shaped pulse for refocussing\n; Reburp.1000 (1.4ms at 600.13 MHz)\n;p43: f1 channel - 90 degree shaped pulse for excitation\n; Eburp2.1000\/Eburp2tr.1000 (1.7ms at 600.13 MHz)\n;p44: f1 channel - 180 degree shaped pulse for refocussing\n; Bip720,50,20.1 (200us at 600.13 MHz)\n;p56: f3 channel - 180 degree shaped pulse for inversion\n; Bip720,50,20.1 (500us at 600.13 MHz)\n;p57: f3 channel - 180 degree shaped pulse for refocussing\n; Reburp.1000 (1.6ms at 600.13 MHz)\n;d0 : incremented delay (F1 in 3D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d10: incremented delay (F2 in 3D) [3 usec]\n;d11: delay for disk I\/O [30 msec]\n;d16: delay for homospoil\/gradient recovery\n;d22: 1\/(4J(COCa) [4.5 msec]\n;d23: 1\/(4J(NCO) [12 msec]\n;d26: 1\/(4J(NH) [2.7 msec]\n;d28: 1\/(4J(CaCb) [3.6 msec or 7.2 msec]\n;d29: incremented delay (F2 in 3D) [3 usec]\n;d30: decremented delay (F2 in 3D) = d23-p43-4u-p21*4\/PI\n;cnst21: CO chemical shift (offset, in ppm)\n;cnst22: Calpha chemical shift (offset, in ppm)\n;cnst23: Caliphatic chemical shift (offset, in ppm)\n;cnst41: compensation of chemical shift evolution during p41\n; Pc9_4_90.1000: 0.529\n;cnst43: compensation of chemical shift evolution during p43\n; Eburp2.1000: 0.5\n;cnst51: scaling factor for p41 to compensate for transition region\n; Pc9_4_90.1000: 1.172\n;cnst52: scaling factor for p42 to compensate for transition region\n; Reburp.1000: 1.426\n;cnst53: scaling factor for p43 to compensate for transition region\n; Eburp2.1000: 1.000\n;cnst54: H(N) chemical shift (offset, in ppm)\n;cnst55: H(N) bandwidth (in ppm)\n;o2p: Caliphatic chemical shift (cnst23)\n;inf1: 1\/SW(Cali) = 2 * DW(Cali)\n;inf2: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/(2 * SW(Cali)) = DW(Cali)\n;nd0: 2\n;in10: 1\/(2 * SW(N)) = DW(N)\n;nd10: 2\n;in29: = (1 - k2) * in10\n;in30: = k2 * in10\n;ns: 8 * n\n;ds: >= 16\n;aq: <= 50 msec\n;td1: number of experiments in F1\n;td2: number of experiments in F2\n;FnMODE: States-TPPI (or TPPI) in F1\n;FnMODE: echo-antiecho in F2\n;cpd3: decoupling according to sequence defined by cpdprg3: garp4.p62\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 80%\n;gpz2: 8.1%\n;gpz3: 11%\n;gpz4: 70%\n;gpz5: 40%\n;gpz6: 75%\n;gpz7: 29%\n;gpz8: 17%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.32\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n;gpnam6: SMSQ10.100\n;gpnam7: SMSQ10.50\n;gpnam8: SMSQ10.32\n\n\n\n ;preprocessor-flags-start\n;LABEL_CB: for Cb only start experiment with\n; option -DLABEL_CB (eda: ZGOPTNS)\n;CALC_SP: for calculation of all bandselective Proton pulses based on cnst54 and cnst55\n; option -DCALC_SP (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n\n;$Id: b_hncocacbgp3d.2,v 1.1.2.2 2015\/03\/12 17:07:07 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"75dacb3b915781434dcad6569a1bfff66ec081ef","subject":"CHG: updated signal descriptions","message":"CHG: updated signal descriptions\n\n\n","repos":"nocnokneo\/MITK,rfloca\/MITK,RabadanLab\/MITKats,fmilano\/mitk,NifTK\/MITK,nocnokneo\/MITK,rfloca\/MITK,rfloca\/MITK,rfloca\/MITK,fmilano\/mitk,RabadanLab\/MITKats,rfloca\/MITK,lsanzdiaz\/MITK-BiiG,fmilano\/mitk,lsanzdiaz\/MITK-BiiG,MITK\/MITK,nocnokneo\/MITK,iwegner\/MITK,danielknorr\/MITK,lsanzdiaz\/MITK-BiiG,MITK\/MITK,iwegner\/MITK,iwegner\/MITK,lsanzdiaz\/MITK-BiiG,iwegner\/MITK,RabadanLab\/MITKats,danielknorr\/MITK,fmilano\/mitk,lsanzdiaz\/MITK-BiiG,NifTK\/MITK,MITK\/MITK,lsanzdiaz\/MITK-BiiG,nocnokneo\/MITK,NifTK\/MITK,nocnokneo\/MITK,danielknorr\/MITK,danielknorr\/MITK,MITK\/MITK,lsanzdiaz\/MITK-BiiG,iwegner\/MITK,danielknorr\/MITK,NifTK\/MITK,iwegner\/MITK,danielknorr\/MITK,MITK\/MITK,fmilano\/mitk,nocnokneo\/MITK,RabadanLab\/MITKats,rfloca\/MITK,danielknorr\/MITK,NifTK\/MITK,fmilano\/mitk,RabadanLab\/MITKats,MITK\/MITK,nocnokneo\/MITK,lsanzdiaz\/MITK-BiiG,rfloca\/MITK,fmilano\/mitk,NifTK\/MITK,RabadanLab\/MITKats","old_file":"Qmitk\/QmitkApplicationBase\/QmitkTreeNodeSelector.cw","new_file":"Qmitk\/QmitkApplicationBase\/QmitkTreeNodeSelector.cw","new_contents":"\n\n \n QmitkTreeNodeSelector<\/class>\n
QmitkTreeNodeSelector.h<\/header>\n \n -1<\/width>\n -1<\/height>\n <\/sizehint>\n 0<\/container>\n \n 3<\/hordata>\n 3<\/verdata>\n <\/sizepolicy>\n \n 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<\/data>\n <\/pixmap>\n Activated(mitk::DataTreeNode* node)<\/signal>\n Activated(mitk::DataTreeIteratorClone node)<\/signal> \n slot()<\/slot>\n SetDataTreeNodeIterator(mitk::DataTreeIteratorClone)<\/slot>\n <\/customwidget>\n \n QmitkVolumetryWidget<\/class>\n
QmitkVolumetryWidget.h<\/header>\n \n -1<\/width>\n -1<\/height>\n <\/sizehint>\n 0<\/container>\n \n 3<\/hordata>\n 3<\/verdata>\n <\/sizepolicy>\n \n 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<\/data>\n <\/pixmap>\n slot()<\/slot>\n SetDataTreeNode(mitk::DataTreeNode* node)<\/slot>\n <\/customwidget>\n <\/customwidgets>\n<\/CW>\n","old_contents":"\n\n \n QmitkTreeNodeSelector<\/class>\n
QmitkTreeNodeSelector.h<\/header>\n \n -1<\/width>\n -1<\/height>\n <\/sizehint>\n 0<\/container>\n \n 3<\/hordata>\n 3<\/verdata>\n <\/sizepolicy>\n \n 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<\/data>\n <\/pixmap>\n Activated(mitk::DataTreeNode* node)<\/signal>\n signal()<\/signal>\n slot()<\/slot>\n SetDataTreeNodeIterator(mitk::DataTreeIteratorClone)<\/slot>\n <\/customwidget>\n \n QmitkVolumetryWidget<\/class>\n
QmitkVolumetryWidget.h<\/header>\n \n -1<\/width>\n -1<\/height>\n <\/sizehint>\n 0<\/container>\n \n 3<\/hordata>\n 3<\/verdata>\n <\/sizepolicy>\n \n 89504e470d0a1a0a0000000d4948445200000016000000160806000000c4b46c3b000003b149444154789cad945f4c5b551cc73fe7dc4b7b4bcba0762d45c43114323599ee6192609c51d883892ce083f1718b3ebb185f8dc91e972cf39d2d2a2f1af664b6f1e0fe3863a0718969700eb0c52142da0242a1bd6d696f7bcff101585203ceb8fd9ece39f99dcff9fe7edf939f88c562ec465f5f9fe609442c161362173c3e3eae7b7a7ac8e7f36432196cdbfe4f907c3e4f2291201e8fe338cec3737357e9e8e828aded1e229d650e1f2d51754b082110124c13a4dc5ea341eb9dc284c0558a853f3ce8cb0677ef500fde7d39d2596679e326597b8e9abb85d7a770ab16ab6983ec5a05b487a70e36f0f4e10afe408d6a558310980108478dba4a1e8233990c5d474b64ed39aa3a8fe5f3317fbf81dbd70bccfeb205947632fd74f6589c1c6ea2f70d03a58ba0c1f2c9bdc1b66de3b8256a6e11cbe7e3ee1d181b590124fe2693aeee08d223c82c3a2c24b7b874bec8f26288774f7bd054504aef0dde6e99c0eb83f9fb266323cb80a27fb0958141836044605a2ee5523393371cc646fee2da37195aa35d0c0c5b4859ac03d7e91712dcaac5adab3650a3ff9d08ef7dd8404bb48869e5d958b5b87dadc4c9a1464e9f0d0326df7ebd86bd2e310cb1bf62d384d59441f2d70a070e1c60e09489929b988681bdd9cc97170bcc4c65595f71f8e0e3301337fc24a7732467831875a47f289652b0be5e4151e6d07316c1b0c0340d8ab92023e76d66a6b2840e36d2fb7a13fee632475e6edc367ea98a90fb98b7dd6310ca0328a44761582e1bab41befabcc0ec940d28bc5e93b68e064cab84e1d9beaeb48934eac1f53b01c1b000fca496aa54b61a99fcde61662a4b4b4b23d1680be9d426173e4df3602a48ea411989a4fd590f52a8fd156b05ed9d350e3defe3cfdf4b4c7ce770ea7d3fb9f520afbe1620daeee5c26735d20b9b9cfb6811a754a439e4e5c5639a4caa1e5caf586bfc0197b78702005cb9b4cae4cd3267ce8638fe964bd72b393e39d74928d242617303a756a37f284447770dcdbffc6384a05a85de1306e9a52057c7527c7131c3c42d3f475eb2303c82d4fc3276d6811db37efeb148723082d9b08f79f97c1e5729109a9a28307cc622d2d6cdf52b2b24efe548dedb00142009862cfa879ee1a71f6cec928353511472fbf4389148b0b0e0c108081412458dfe21c9f11351e67e7358595468246d1d1e5e38a6e9e851bc39d84ab502a669331dafec0d8ec7e3e8cb06e1a881d727d1ae40180a434a8c9db129a54126ad48a7358c2b4c5352c8c374bcccdab2bb37d8719cba79fab8211f9df218e0582c261e95f8bfc04f1a1e8bc5c4dfe0a19017a725d8c60000000049454e44ae426082<\/data>\n <\/pixmap>\n slot()<\/slot>\n SetDataTreeNode(mitk::DataTreeNode* node)<\/slot>\n <\/customwidget>\n <\/customwidgets>\n<\/CW>\n","returncode":0,"stderr":"","license":"bsd-3-clause","lang":"Redcode"} {"commit":"2cc08b778231e4ef3a91105be804fe768370ef5e","subject":"corrected sfhmqcnoesysfhmqcgpph.4d.cw","message":"corrected sfhmqcnoesysfhmqcgpph.4d.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"sfhmqcnoesysfhmqcgpph.4d.cw","new_file":"sfhmqcnoesysfhmqcgpph.4d.cw","new_contents":";4D HCCH SFHMQC-NOESY-SFHMQC\n;for methyl-methyl NOES\n;Option for NUS using Topspin 3\n;Derived from hmqcnoesyhmqcccgpphpr.jk\n;Chris W, July 2018\n\n;F1(H) -> F2(C[mq],t1) ---NOE--> F1(H) -> F2(C[mq],t2) -> F1(H,t3)\n;\n;Indirect evolution order is t2, t1 (13Cdir, 13Cnoe)\n;Uses half-dwell first-point delay by default in all indirect dims\n;Option for off-res presat\n;Options for 2D planes in each 13C dim\n; (set both to get 1D or 2D HH plane with no 13C phase evolution)\n;Removal of 13C equilibrium magnetisation\n;Delays adjusted for zero first-order phase correction in acqusition dim\n\n\n;$CLASS=HighRes\n;$DIM=4D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=45m\" ; for disk access\n\n\n;------------indirect 1H dim (F1)\n\"in0=inf1\/2\"\n\"d0=in0\/2-p3\"\n\n;------------options for first (in transfer pathway) 13C dim (F2)\n\"in10=inf2\/2\"\t\t; first 13C dim (NB two d10 delays present)\n\"d10=in10\/2\"\n\n;------------options for third (in transfer pathway) 13C dim (F3)\n\"in30=inf3\"\t\t; second 13C dim (NB only one d30 delay present)\n\"d30=in30\/2-p3*4\/3.1415\"\n\n\n; place pulses on-resonance\n;\"spoff23=bf1*(cnst19\/1000000)-o1\"\n;\"spoff24=bf1*(cnst19\/1000000)-o1\"\n;\"spoff25=bf1*(cnst19\/1000000)-o1\"\n\n\"TAU=d8-p16*2-d16*2-p3-8u\" ; noe mixing time\n\n\n; delays for first SFHMQC\n\"d5=d2-p41*cnst39-4u-p16-d16\"\n\"DELTA1=d5+p3+p4-p40*0.5\"\n\n; delays for second SFHMQC\n\"DELTA2=d2-p16-d16-p39*cnst39\"\n\"DELTA3=p39*cnst39-de-4u\"\n\"acqt0=de\"\n\n;aqseq 4321\t; for info only\n\n\n1 ze\n d11 pl12:f2\n 4u BLKGRAD\n2 d11 do:f2\n d1 pl2:f2\n 50u UNBLKGRAD\n\n;-------------------------kill equm 13C magnetisation\n\n (p3 ph1):f2\n 4u\n p16:gp1\n d16*2\n\n;-------------------------start first 13C HMQC element\n\n (p41:sp25 ph11):f1\n 4u\n p16:gp2\n d16\n\n ; 1H F1 and 13C F2 evolution (MQ)\n (lalign\n (DELTA1 d0 d0 d10 p40:sp24 ph2):f1\n (d5 p3 ph12 d0 p4 ph1 d0 d10 d10 p3 ph1 d5):f2\n )\n\n 4u\n p16:gp2\n d16\n (p41:sp25 ph1):f1\n\n;------------------------start NOE period\n 4u\n p16:gp3*0.71\n d16\n (p3 ph1):f2\n 4u\n p16:gp3\n d16\n\n\n TAU\n\n\n;------------------------start second 13C HMQC element\n (p39:sp23 ph1):f1\n p16:gp4\n d16\n\n (center (p40:sp24 ph2):f1 (DELTA2 p3 ph13 d30 p3 ph1 DELTA2):f2 )\n\n DELTA3\n p16:gp4\n d16 pl12:f2\n 4u BLKGRAD\n go=2 ph31 cpd2:f2\n\n#ifndef NUWS\n d11 do:f2 mc #0 to 2\n F3PH(ip13, id30)\n\t F2PH(rp13 & rd30 & ip12, id10)\n\t F1PH(rp13 & rd30 & rp12 & rd10 & ip11, id0)\n#else\n d11 do:f2 mc #0 to 2\n\t F1PH(calph(ph11), caldel(d0))\n\t F2PH(calph(ph12), caldel(d10))\n\t F3PH(calph(ph13), caldel(d30))\n#endif \/*NUS*\/\n 4u BLKGRAD\n\nexit\n\n\nph1= 0\nph2= 1\nph11=0\nph12=0 2\nph13=0 0 2 2\nph31=0 2 2 0\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse [1 msec]\n;p19: second gradient pulse [250 usec]\n;p22: f3 channel - 180 degree high power pulse\n;p28: f1 channel - trim pulse [1 msec]\n;d0 : incremented delay (4D)\n;d10: incremented delay (4D)\n;d20: decremented delay (4D)\n;d28: incremented delay (4D)\n;d30: incremented delay (4D)\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d8 : mixing time\n;d11: delay for disk I\/O [45 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(H)\n;inf2: 1\/SW(C) = 2 * DW(C)\n;inf3: 1\/SW(C) = 2 * DW(C)\n;in0: 1\/(2 * SW(C)) = DW(C)\n;in10: 1\/(2 * SW(C)) = DW(C)\n;in30: 1\/(2 * SW(H)) = DW(H)\n;nd0: 2\n;nd10: 2\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments in F1\n;td2: number of experiments in F2\n;FnMODE: States-TPPI (or States) in F1\n;FnMODE: States-TPPI (or States) in F2\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 29%\n;gpz3: 23%\n;gpz4: 13%\n;gpz5: 43%\n;gpz6: 19%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SINE.50\n;gpnam3: SINE.100\n;gpnam4: SINE.100\n;gpnam5: SINE.50\n;gpnam6: SINE.100\n\n ;preprocessor-flags-start\n;NUS: for non-uniform sampling (Topspin 3)\n ;preprocessor-flags-end\n","old_contents":";4D HCCH SFHMQC-NOESY-SFHMQC\n;for methyl-methyl NOES\n;Option for NUS using Topspin 3\n;Derived from hmqcnoesyhmqcccgpphpr.jk\n;Chris W, July 2018\n\n;F1(H) -> F2(C[mq],t1) ---NOE--> F1(H) -> F2(C[mq],t2) -> F1(H,t3)\n;\n;Indirect evolution order is t2, t1 (13Cdir, 13Cnoe)\n;Uses half-dwell first-point delay by default in all indirect dims\n;Option for off-res presat\n;Options for 2D planes in each 13C dim\n; (set both to get 1D or 2D HH plane with no 13C phase evolution)\n;Removal of 13C equilibrium magnetisation\n;Delays adjusted for zero first-order phase correction in acqusition dim\n\n\n;$CLASS=HighRes\n;$DIM=4D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=45m\" ; for disk access\n\n\n;------------indirect 1H dim (F1)\n\"in0=inf1\/2\"\n\"d0=in0\/2-p3\"\n\n;------------options for first (in transfer pathway) 13C dim (F2)\n\"in10=inf2\/2\"\t\t; first 13C dim (NB two d10 delays present)\n\"d10=in10\/2-p3*4\/3.1415\"\n\n;------------options for third (in transfer pathway) 13C dim (F3)\n\"in30=inf3\"\t\t; second 13C dim (NB only one d30 delay present)\n\"d30=in30\/2-p3*4\/3.1415\"\n\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\"spoff25=bf1*(cnst19\/1000000)-o1\"\n\n\"TAU=d8-p16*2-d16*2-p3-8u\" ; noe mixing time\n\n\n; delays for first SFHMQC\n\"d5=d2-p39*cnst39-4u-p16-d16\"\n\"DELTA1=d5+p3+p4-p40*0.5\"\n\n; delays for second SFHMQC\n\"DELTA2=d2-p16-d16-p39*cnst39\"\n\"DELTA3=p39*cnst39-de-4u\"\n\"acqt0=de\"\n\n;aqseq 4321\t; for info only\n\n\n1 ze\n d11 pl12:f2\n 4u BLKGRAD\n2 d11 do:f2\n d1\n 50u UNBLKGRAD\n\n;-------------------------kill equm 13C magnetisation\n\n (p3 ph1):f2\n 4u\n p16:gp1\n d16*2\n\n;-------------------------start first 13C HMQC element\n\n (p41:sp25 ph11):f1\n 4u\n p16:gp2\n d16\n\n ; 1H F1 and 13C F2 evolution (MQ)\n (lalign\n (DELTA1 2*d0 d10 p40:sp24 ph2):f1\n (d5 p3 ph12 d0 p4 ph1 d0 2*d10 p3 ph1 d5):f2\n )\n\n 4u\n p16:gp2\n d16\n (p41:sp25 ph1):f1\n\n;------------------------start NOE period\n 4u\n p16:gp3*0.71\n d16\n (p3 ph1):f2\n 4u\n p16:gp3\n d16\n\n\n TAU\n\n\n;------------------------start second 13C HMQC element\n (p39:sp23 ph1):f1\n p16:gp4\n d16\n\n (center (p40:sp24 ph2):f1 (DELTA2 p3 ph13 d30 p3 ph1 DELTA2):f2 )\n\n DELTA3\n p16:gp4\n d16 pl12:f2\n 4u BLKGRAD\n go=2 ph31 cpd2:f2\n\n#ifndef NUWS\n d11 do:f2 mc #0 to 2\n F3PH(ip13, id30)\n\tF2PH(rp13 & rd30 & ip12, id10)\n\tF1PH(rp13 & rd30 & rp12 & rd10 & ip11, id0)\n#else\n d11 do:f2 mc #0 to 2\n\tF1PH(calph(ph11), caldel(d0))\n\tF2PH(calph(ph12), caldel(d10))\n\tF3PH(calph(ph13), caldel(d30))\n#endif \/*NUS*\/\n 4u BLKGRAD\n\nexit\n\n\nph1= 0\nph2= 1\nph11=0\nph12=0 2\nph13=0 0 2 2\nph31=0 2 2 0\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse [1 msec]\n;p19: second gradient pulse [250 usec]\n;p22: f3 channel - 180 degree high power pulse\n;p28: f1 channel - trim pulse [1 msec]\n;d0 : incremented delay (4D)\n;d10: incremented delay (4D)\n;d20: decremented delay (4D)\n;d28: incremented delay (4D)\n;d30: incremented delay (4D)\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d8 : mixing time\n;d11: delay for disk I\/O [45 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(H)\n;inf2: 1\/SW(C) = 2 * DW(C)\n;inf3: 1\/SW(C) = 2 * DW(C)\n;in0: 1\/(2 * SW(C)) = DW(C)\n;in10: 1\/(2 * SW(C)) = DW(C)\n;in30: 1\/(2 * SW(H)) = DW(H)\n;nd0: 2\n;nd10: 2\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments in F1\n;td2: number of experiments in F2\n;FnMODE: States-TPPI (or States) in F1\n;FnMODE: States-TPPI (or States) in F2\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 29%\n;gpz3: 23%\n;gpz4: 13%\n;gpz5: 43%\n;gpz6: 19%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SINE.50\n;gpnam3: SINE.100\n;gpnam4: SINE.100\n;gpnam5: SINE.50\n;gpnam6: SINE.100\n\n ;preprocessor-flags-start\n;NUS: for non-uniform sampling (Topspin 3)\n ;preprocessor-flags-end\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"d28b3ddbf1cdaaf3cdc4ae7b9761b5fdfde08a74","subject":"add purge pulse to hsqcfpf3gpphwg_T2.cw","message":"add purge pulse to hsqcfpf3gpphwg_T2.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hsqcfpf3gpphwg_T2.cw","new_file":"hsqcfpf3gpphwg_T2.cw","new_contents":";Renamed: hsqcfpf3gpphwg_t2.jk -> hsqcfpf3gpphwg_T2.jk, 3\/10\/2014\n;\n;For measuring amide proton T2s (use for PREs), Oct 2013\n;Derived from hsqcfpf3gpphwg.3.2.jk\n;\n;J. Iwahara, C. Tang & G.M. Clore\n;J. Magn. Reson. 184, 185-195 (2007)\n;\n;L.W. Donaldson, L.E. Kay et al\n;J. Am. Chem. Soc. 123, 9843-9847 (2001)\n;\n;\n;Option for 1D spectrum with no 15N shift evolution (-DONE_D)\n;Delays adjusted for zero first-order phase correction\n;Without refocusing for 0,0 phase correction\n;Option for (180,-360) phase correction (default is (90,-180) phase corr.)\n;Option for carbon decoupling\n;Assumes p8 > p2\n;With gradients during t1 to keep water along z\n;With separate shape\/power level for second water pulse in WATERGATE (flip-back)\n\n;$CLASS=HighRes\n;$DIM=3D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n \n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\n\"d11=30m\"\n\"d12=20u\"\n\"d26=1s\/(cnst4*4)\"\n\n\"in0=inf2\/4\"\n\n\"DELTA1=d26-p16-d16-4u\"\n\"DELTA2=d26-p19-d16-p11-d12-4u\"\n\"DELTA3=d26-p19-d16-p11-d12-8u-de+0.63662*p1\"\n\n# ifndef ONE_D\n\n# ifdef SINGLEDWELL\n \"d0=in0-0.5*(10u+p1+0.63662*p21)\"\n# else\n \"d0=in0\/2-0.5*(10u+p1+0.63662*p21)\"\n# endif \/*SINGLEDWELL*\/\n\n# endif \/*ONE_D*\/\n\n# ifdef AMIDESEL\n \"spoff24=bf1*(cnst19\/1000000)-o1\"\n# endif \/*AMIDESEL*\/\n\naqseq 312\n\n\n1 ze \n d11 pl16:f3\n2 d11 do:f3\n\n# ifdef LABEL_CN\n if \"4*d0+p2-24u > p8\"\n {\n d12 \n \"d60=d0+0.5*p1-0.25*p8\"\n }\n# endif \/*LABEL_CN*\/\n\n 50u UNBLKGRAD\n p16:gp1\t\t; crush all residual transverse magnetisation\n d16\n\n# ifndef NOPROTCRUSH\n\n;# ifndef WATERCRUSH\n; 10u pl0:f1\n; (p11:sp1 ph10:r):f1\t; flipdown(-x): +z -> +y\n;# endif \/*WATERCRUSH*\/\n;\n; 10u pl1:f1\n; (p1 ph1):f1\n\n; purge water before recycle delay\n10u pl8:f1\n2mp ph1\n3mp ph2\n10u pl1:f1\n\n 4u\n p16:gp1*0.73\t\t; crush 1H magnetisation at start of scan\n d16\n\n# endif \/*NOPROTCRUSH*\/\n\n 4u BLKGRAD\n d12\n \"TAU=vd\/4\"\n\n d1\n\n3 d12 pl1:f1 pl3:f3\n \n 50u UNBLKGRAD\n (p21 ph1):f3\n 4u\n p16:gp1*0.57\n d16*2\n\n# ifdef AMIDESEL\n 10u pl0:f1\n (p11:sp1 ph13:r):f1\t; flipdown(-x\/+x), +z -> +y\/-y\n 10u pl1:f1\n# endif AMIDESEL\n\n (p1 ph11)\t\t; +x\/-x\n\n;---------start relaxation\/transfer period\n\n# ifndef AMIDESEL\n 5u\n 5u gron0\n TAU\n 5u\n 5u groff\n# else\n 20u\n TAU\n# endif \/*AMIDESEL*\/\n\n 4u\n p16*0.5:gp2\n d16\n (p22 ph6):f3\n 4u\n p16*0.5:gp2*-1\n d16\n\n# ifndef AMIDESEL\n 5u\n 5u gron0*-1\n TAU\n 5u\n 5u groff\n# else\n 20u\n TAU\n# endif \/*AMIDESEL*\/\n\n d26\n\n 4u\n p16:gp3\n d16\n\n# ifdef AMIDESEL\n 10u pl0:f1\n (p40:sp24 ph12):f1\n 10u pl1:f1\n# else\n (p2 ph12)\n# endif \/*AMIDESEL*\/ \n\n 4u\n p16:gp3\n d16\n\n# ifndef AMIDESEL\n 5u\n 5u gron0\n TAU\n 5u\n 5u groff\n# else\n 20u\n TAU\n# endif \/*AMIDESEL*\/\n\n 4u\n p16*0.5:gp2\n d16\n (p22 ph6):f3\n 4u\n p16*0.5:gp2*-1\n d16\n\n# ifndef AMIDESEL\n 5u\n 5u gron0*-1\n TAU\n 5u\n 5u groff\n# else\n 20u\n TAU\n# endif \/*AMIDESEL*\/\n\n d26\n\n;---------end relaxation period\n\n (p1 ph2) \t\t; +y\n\n d12 pl0:f1\n# ifdef AMIDESEL\n (p11:sp1 ph2:r):f1\t\t; flipdown(+y), +x -> -z\n# else\n (p11:sp1 ph8:r):f1\t\t; flipdown(+x\/-x), -y\/+y -> -z\n# endif \/*AMIDESEL*\/\n d12 pl1:f1\n\n p16:gp4\n d16\n\n;--------------------start 15N shift evolution-------------------\n\n# ifndef ONE_D\n\n# ifdef LABEL_CN\n\n if \"4*d0+p2-24u < p8\"\n { \n (p21 ph3):f3\n 2u\n d0 gron0\n d0 gron0*-1\n 8u groff\n (p2 ph5):f1\n 2u\n d0 gron0\n d0 gron0*-1\n 8u groff\n (p21 ph4):f3\n }\n else\n {\n (p21 ph3):f3\n 2u\n d60 gron0\n d60 gron0*-1\n 8u groff\n ( center (p2 ph5):f1 (p8:sp13 ph1):f2 )\n 2u\n d60 gron0\n d60 gron0*-1\n 8u groff\n (p21 ph4):f3\n }\n\n# else\n\n (p21 ph3):f3\n 2u\n d0 gron0\n d0 gron0*-1\n 8u groff\n (p2 ph5):f1\n 2u\n d0 gron0\n d0 gron0*-1\n 8u groff\n (p21 ph4):f3\n\n# endif \/*LABEL_CN*\/\n\n# else\n\n (center (p2 ph5):f1 (p21 ph3 6u p21 ph4):f3 )\n\n# endif \/*ONE_D*\/\n\n;---------------------end 15N shift evolution--------------------\n\n 4u\n p16:gp6\n d16 pl0:f1\n (p11:sp1 ph7:r):f1\t; flipdown(-x), +z -> +y\n 4u\n 4u pl1:f1\n\n (p1 ph1)\n 4u\n p19:gp5\n d16 pl0:f1\n DELTA2\n (p11:sp1 ph7:r):f1 ; flipdown(-x), +z -> +y\n d12 pl1:f1\n (center (p2 ph1) (p22 ph1):f3 )\n d12 pl0:f1\n (p11:sp11 ph9:r):f1 ; flipback(-x), -y -> +z\n 4u\n p19:gp5\n d16 pl16:f3\n DELTA3\n 4u BLKGRAD\n\n go=2 ph31 cpd3:f3\n d11 do:f3 mc #0 to 2 \n\tF1QF(ivd)\n\tF2PH(ip3, id0)\nexit \n \n\nph1= 0\nph2= 1\nph3= 0 2\nph4= 0 0 0 0 2 2 2 2\nph5= 0 0 0 0 2 2 2 2\nph6= 0\nph7= 2\nph8= 0 0 2 2\nph9= 2\nph10=2\nph11=0 0 2 2\nph12=1 1 3 3\nph13=2 2 0 0\nph31=0 2 2 0 2 0 0 2\n\n\n;pl0 : 120dB\n;pl1 : f1 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl8: 1H purge power (ca. 10 kHz) \n;pl16: f3 channel - power level for CPD\/BB decoupling\n;sp1: f1 channel - shaped pulse 90 degree (flip-down)\n;sp11: f1 channel - shaped pulse 90 degree (flip-back)\n;sp13: f2 channel - shaped pulse 180 degree (adiabatic)\n;sp24: f1 channel - shaped pulse 180 degree (Reburp.1000)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p11: f1 channel - 90 degree shaped pulse\n;p16: homospoil\/gradient pulse\n;p19: second homospoil\/gradient pulse\n;p21: f3 channel - 90 degree high power pulse\n;p22: f3 channel - 180 degree high power pulse\n;p40: f1 channel - 180 degree shaped pulse for refocusing\n; Reburp.1000 (1679\/2257 usec at 600 MHz)\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d26 : 1\/(4J)YH\n;cnst4: = J(YH)\n;cnst19: H(N) chemical shift (offset, in ppm)\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd3: decoupling according to sequence defined by cpdprg3\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz0: 1-2%\n;gpz1: 73.73%\n;gpz2: 7%\n;gpz3: 11%\n;gpz4: 17%\n;gpz5: 53%\n;gpz6: 13%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n;gpnam6: SMSQ10.100\n\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with\n; option -DLABEL_CN (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n","old_contents":";Renamed: hsqcfpf3gpphwg_t2.jk -> hsqcfpf3gpphwg_T2.jk, 3\/10\/2014\n;\n;For measuring amide proton T2s (use for PREs), Oct 2013\n;Derived from hsqcfpf3gpphwg.3.2.jk\n;\n;J. Iwahara, C. Tang & G.M. Clore\n;J. Magn. Reson. 184, 185-195 (2007)\n;\n;L.W. Donaldson, L.E. Kay et al\n;J. Am. Chem. Soc. 123, 9843-9847 (2001)\n;\n;\n;Option for 1D spectrum with no 15N shift evolution (-DONE_D)\n;Delays adjusted for zero first-order phase correction\n;Without refocusing for 0,0 phase correction\n;Option for (180,-360) phase correction (default is (90,-180) phase corr.)\n;Option for carbon decoupling\n;Assumes p8 > p2\n;With gradients during t1 to keep water along z\n;With separate shape\/power level for second water pulse in WATERGATE (flip-back)\n\n;$CLASS=HighRes\n;$DIM=3D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n \n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\n\"d11=30m\"\n\"d12=20u\"\n\"d26=1s\/(cnst4*4)\"\n\n\"in0=inf2\/4\"\n\n\"DELTA1=d26-p16-d16-4u\"\n\"DELTA2=d26-p19-d16-p11-d12-4u\"\n\"DELTA3=d26-p19-d16-p11-d12-8u-de+0.63662*p1\"\n\n# ifndef ONE_D\n\n# ifdef SINGLEDWELL\n \"d0=in0-0.5*(10u+p1+0.63662*p21)\"\n# else\n \"d0=in0\/2-0.5*(10u+p1+0.63662*p21)\"\n# endif \/*SINGLEDWELL*\/\n\n# endif \/*ONE_D*\/\n\n# ifdef AMIDESEL\n \"spoff24=bf1*(cnst19\/1000000)-o1\"\n# endif \/*AMIDESEL*\/\n\naqseq 312\n\n\n1 ze \n d11 pl16:f3\n2 d11 do:f3\n\n# ifdef LABEL_CN\n if \"4*d0+p2-24u > p8\"\n {\n d12 \n \"d60=d0+0.5*p1-0.25*p8\"\n }\n# endif \/*LABEL_CN*\/\n\n 50u UNBLKGRAD\n p16:gp1\t\t; crush all residual transverse magnetisation\n d16\n\n# ifndef NOPROTCRUSH\n\n# ifndef WATERCRUSH\n 10u pl0:f1\n (p11:sp1 ph10:r):f1\t; flipdown(-x): +z -> +y\n# endif \/*WATERCRUSH*\/\n\n 10u pl1:f1\n (p1 ph1):f1\n 4u\n p16:gp1*0.73\t\t; crush 1H magnetisation at start of scan\n d16\n\n# endif \/*NOPROTCRUSH*\/\n\n 4u BLKGRAD\n d12\n \"TAU=vd\/4\"\n\n d1\n\n3 d12 pl1:f1 pl3:f3\n \n 50u UNBLKGRAD\n (p21 ph1):f3\n 4u\n p16:gp1*0.57\n d16*2\n\n# ifdef AMIDESEL\n 10u pl0:f1\n (p11:sp1 ph13:r):f1\t; flipdown(-x\/+x), +z -> +y\/-y\n 10u pl1:f1\n# endif AMIDESEL\n\n (p1 ph11)\t\t; +x\/-x\n\n;---------start relaxation\/transfer period\n\n# ifndef AMIDESEL\n 5u\n 5u gron0\n TAU\n 5u\n 5u groff\n# else\n 20u\n TAU\n# endif \/*AMIDESEL*\/\n\n 4u\n p16*0.5:gp2\n d16\n (p22 ph6):f3\n 4u\n p16*0.5:gp2*-1\n d16\n\n# ifndef AMIDESEL\n 5u\n 5u gron0*-1\n TAU\n 5u\n 5u groff\n# else\n 20u\n TAU\n# endif \/*AMIDESEL*\/\n\n d26\n\n 4u\n p16:gp3\n d16\n\n# ifdef AMIDESEL\n 10u pl0:f1\n (p40:sp24 ph12):f1\n 10u pl1:f1\n# else\n (p2 ph12)\n# endif \/*AMIDESEL*\/ \n\n 4u\n p16:gp3\n d16\n\n# ifndef AMIDESEL\n 5u\n 5u gron0\n TAU\n 5u\n 5u groff\n# else\n 20u\n TAU\n# endif \/*AMIDESEL*\/\n\n 4u\n p16*0.5:gp2\n d16\n (p22 ph6):f3\n 4u\n p16*0.5:gp2*-1\n d16\n\n# ifndef AMIDESEL\n 5u\n 5u gron0*-1\n TAU\n 5u\n 5u groff\n# else\n 20u\n TAU\n# endif \/*AMIDESEL*\/\n\n d26\n\n;---------end relaxation period\n\n (p1 ph2) \t\t; +y\n\n d12 pl0:f1\n# ifdef AMIDESEL\n (p11:sp1 ph2:r):f1\t\t; flipdown(+y), +x -> -z\n# else\n (p11:sp1 ph8:r):f1\t\t; flipdown(+x\/-x), -y\/+y -> -z\n# endif \/*AMIDESEL*\/\n d12 pl1:f1\n\n p16:gp4\n d16\n\n;--------------------start 15N shift evolution-------------------\n\n# ifndef ONE_D\n\n# ifdef LABEL_CN\n\n if \"4*d0+p2-24u < p8\"\n { \n (p21 ph3):f3\n 2u\n d0 gron0\n d0 gron0*-1\n 8u groff\n (p2 ph5):f1\n 2u\n d0 gron0\n d0 gron0*-1\n 8u groff\n (p21 ph4):f3\n }\n else\n {\n (p21 ph3):f3\n 2u\n d60 gron0\n d60 gron0*-1\n 8u groff\n ( center (p2 ph5):f1 (p8:sp13 ph1):f2 )\n 2u\n d60 gron0\n d60 gron0*-1\n 8u groff\n (p21 ph4):f3\n }\n\n# else\n\n (p21 ph3):f3\n 2u\n d0 gron0\n d0 gron0*-1\n 8u groff\n (p2 ph5):f1\n 2u\n d0 gron0\n d0 gron0*-1\n 8u groff\n (p21 ph4):f3\n\n# endif \/*LABEL_CN*\/\n\n# else\n\n (center (p2 ph5):f1 (p21 ph3 6u p21 ph4):f3 )\n\n# endif \/*ONE_D*\/\n\n;---------------------end 15N shift evolution--------------------\n\n 4u\n p16:gp6\n d16 pl0:f1\n (p11:sp1 ph7:r):f1\t; flipdown(-x), +z -> +y\n 4u\n 4u pl1:f1\n\n (p1 ph1)\n 4u\n p19:gp5\n d16 pl0:f1\n DELTA2\n (p11:sp1 ph7:r):f1 ; flipdown(-x), +z -> +y\n d12 pl1:f1\n (center (p2 ph1) (p22 ph1):f3 )\n d12 pl0:f1\n (p11:sp11 ph9:r):f1 ; flipback(-x), -y -> +z\n 4u\n p19:gp5\n d16 pl16:f3\n DELTA3\n 4u BLKGRAD\n\n go=2 ph31 cpd3:f3\n d11 do:f3 mc #0 to 2 \n\tF1QF(ivd)\n\tF2PH(ip3, id0)\nexit \n \n\nph1= 0\nph2= 1\nph3= 0 2\nph4= 0 0 0 0 2 2 2 2\nph5= 0 0 0 0 2 2 2 2\nph6= 0\nph7= 2\nph8= 0 0 2 2\nph9= 2\nph10=2\nph11=0 0 2 2\nph12=1 1 3 3\nph13=2 2 0 0\nph31=0 2 2 0 2 0 0 2\n\n\n;pl0 : 120dB\n;pl1 : f1 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl16: f3 channel - power level for CPD\/BB decoupling\n;sp1: f1 channel - shaped pulse 90 degree (flip-down)\n;sp11: f1 channel - shaped pulse 90 degree (flip-back)\n;sp13: f2 channel - shaped pulse 180 degree (adiabatic)\n;sp24: f1 channel - shaped pulse 180 degree (Reburp.1000)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p11: f1 channel - 90 degree shaped pulse\n;p16: homospoil\/gradient pulse\n;p19: second homospoil\/gradient pulse\n;p21: f3 channel - 90 degree high power pulse\n;p22: f3 channel - 180 degree high power pulse\n;p40: f1 channel - 180 degree shaped pulse for refocusing\n; Reburp.1000 (1679\/2257 usec at 600 MHz)\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d26 : 1\/(4J)YH\n;cnst4: = J(YH)\n;cnst19: H(N) chemical shift (offset, in ppm)\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd3: decoupling according to sequence defined by cpdprg3\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz0: 1-2%\n;gpz1: 73.73%\n;gpz2: 7%\n;gpz3: 11%\n;gpz4: 17%\n;gpz5: 53%\n;gpz6: 13%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n;gpnam6: SMSQ10.100\n\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with\n; option -DLABEL_CN (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"e55e1915ed934627dfe92fbe5a3e374cbcb6de6c","subject":"noesyhsqcfpf3gpphwg.cw baseopt","message":"noesyhsqcfpf3gpphwg.cw baseopt\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"noesyhsqcfpf3gpphwg.cw","new_file":"noesyhsqcfpf3gpphwg.cw","new_contents":";NOESY-15N HSQC (derived from hsqcfpf3gpphwg.3.2.jk)\n;For 15N-labelled samples only (no 13C decoupling)\n;With water flipback\n;\n;$CLASS=HighRes\n;$DIM=3D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n \n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\"d11=30m\"\n\"d12=20u\"\n;\"d13=4u\"\n\"d26=1s\/(cnst4*4)\"\n\n\n\"in0=inf1\"\n\"in10=inf2\/4\"\n\n\"DELTA1=d26-p16-d16-4u\"\n\"DELTA2=d26-p19-d16-p11-d12-4u\"\n\"DELTA3=d26-p19-d16-p11-d12-8u-de+0.63662*p1\"\n\n\"TAU=d8-p16-d16-p11-20u\"\n\n\n# ifdef H_SINGLEDWELL\n \"d0=in0-1.27324*p1\"\n# else\n \"d0=in0\/2-1.27324*p1\"\n# endif \/*H_SINGLEDWELL*\/\n\n# ifdef N_SINGLEDWELL\n \"d10=in10-0.5*(10u+p1+0.63662*p21)\"\n# else\n \"d10=in10\/2-0.5*(10u+p1+0.63662*p21)\"\n# endif \/*N_SINGLEDWELL*\/\n\n\"acqt0=0\"\n\naqseq 321\n\n\n1 ze \n d11 pl16:f3\n2 d11 do:f3\n\n d1\n\n3 d12 pl1:f1 pl3:f3\n 50u UNBLKGRAD\n\n (p21 ph1):f3\n 4u\n p16:gp1\n d16\n (p21 ph2):f3\n 4u\n p16:gp1*0.7\n d16*2\n\n# ifndef NH_PLANE\n\n 10u pl0:f1\n (p11:sp1 ph20:r):f1\t\t; flipdown(-x\/x), z -> y\/-y\n 10u pl1:f1\n\n if \"d0+2*p1 < p22\"\n {\n (p1 ph10 d0 p1 ph11):f1\n }\n else\n {\n (center (p1 ph10 d0 p1 ph11):f1 (p22 ph5):f3 )\n }\n\n 10u pl0:f1\n (p11:sp11 ph21:r):f1\t; flipback(-x\/x), -y\/y -> z\n 10u pl1:f1\n \n TAU\n\n p16:gp2\n d16\n\n# endif \/*NH_PLANE*\/\n \n (p1 ph1)\n 4u\n p16:gp3\n d16\n DELTA1\n (center (p2 ph2) (p22 ph6):f3 )\n DELTA1\n 4u\n p16:gp3\n d16\n (p1 ph2) \n\n 4u pl0:f1\n (p11:sp1 ph8:r):f1\t; flipdown(x), -y -> -z\n 4u\n p16:gp4\n d16 pl1:f1\n\n# ifdef HH_PLANE\n\n (p21 ph3):f3\n 2u\n (p21 ph4):f3\n 2u\n (p2 ph5):f1\n\n# else\n\n (p21 ph3):f3\n 2u\n d10 gron0\n d10 gron0*-1\n 8u groff\n (p2 ph5):f1\n 2u\n d10 gron0\n d10 gron0*-1\n 8u groff\n (p21 ph4):f3\n\n# endif \/*HH_PLANE*\/\n\n 4u\n p16:gp6\n d16 pl0:f1\n (p11:sp1 ph7:r):f1\t; flipdown(-x), z -> y\n 4u\n 4u pl1:f1\n\n (p1 ph1)\n 4u\n p19:gp5\n d16 pl0:f1\n DELTA2\n (p11:sp1 ph7:r):f1\t; flipdown(-x), z -> y\n d12 pl1:f1\n (center (p2 ph1) (p22 ph1):f3 )\n d12 pl0:f1\n (p11:sp11 ph9:r):f1\t; flipback(-x), -y -> z\n 4u\n p19:gp5\n d16 pl16:f3\n DELTA3\n 4u BLKGRAD\n\n go=2 ph31 cpd3:f3\n d11 do:f3 mc #0 to 2 \n\tF1PH(rp3 & rp6 & rd10 & ip11 & ip21, id0)\n\tF2PH(ip3 & ip6, id10)\nexit \n \n\nph1=0\nph2=1\nph6=0\nph7=2\nph8=0\nph9=2\n\n# ifndef NH_PLANE\n\nph3=0 2\nph4=0 0 0 0 2 2 2 2\nph5=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph10=0 0 2 2\nph11=0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\n 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2\nph20=2 2 0 0\nph21=2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2\n 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\nph31=0 2 2 0 2 0 0 2 0 2 2 0 2 0 0 2\n 2 0 0 2 0 2 2 0 2 0 0 2 0 2 2 0\n\n# else\n\nph3=0 2\nph4=0 0 2 2\nph5=0 0 0 0 2 2 2 2\nph31=0 2 2 0\n\n# endif \/*NH_PLANE*\/\n\n\n;pl0 : 120dB\n;pl1 : f1 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl16: f3 channel - power level for CPD\/BB decoupling\n;sp1: f1 channel - shaped pulse 90 degree (flip-down)\n;sp11: f1 channel - shaped pulse 90 degree (flip-back)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p11: f1 channel - 90 degree shaped pulse\n;p16: homospoil\/gradient pulse\n;p19: second homospoil\/gradient pulse\n;p21: f3 channel - 90 degree high power pulse\n;p22: f3 channel - 180 degree high power pulse\n;d10 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d8 : mixing time\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d26 : 1\/(4J)NH\n;cnst4: = J(NH)\n;inf1: 1\/SW(H) = 4 * DW(H)\n;inf2: 1\/SW(N) = 4 * DW(N)\n;in0: 1\/(2 * SW(H)) = DW(H)\n;in10: 1\/(2 * SW(N)) = DW(N)\n;nd0: 4\n;nd10: 4\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments in F1\n;td2: number of experiments in F2\n;FnMODE: States-TPPI, TPPI, States or QSEQ in F1\n;FnMODE: States-TPPI, TPPI, States or QSEQ in F2\n;cpd3: decoupling according to sequence defined by cpdprg3\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz0: 1-2%\n;gpz1: 47%\n;gpz2: 11%\n;gpz3: 7%\n;gpz4: 17%\n;gpz5: 53%\n;gpz6: 13%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n;gpnam6: SMSQ10.100\n\n","old_contents":";NOESY-15N HSQC (derived from hsqcfpf3gpphwg.3.2.jk)\n;For 15N-labelled samples only (no 13C decoupling)\n;With water flipback\n;\n;$CLASS=HighRes\n;$DIM=3D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n \n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\"d11=30m\"\n\"d12=20u\"\n;\"d13=4u\"\n\"d26=1s\/(cnst4*4)\"\n\n\n\"in0=inf1\"\n\"in10=inf2\/4\"\n\n\"DELTA1=d26-p16-d16-4u\"\n\"DELTA2=d26-p19-d16-p11-d12-4u\"\n\"DELTA3=d26-p19-d16-p11-d12-8u-de+0.63662*p1\"\n\n\"TAU=d8-p16-d16-p11-20u\"\n\n\n# ifdef H_SINGLEDWELL\n \"d0=in0-1.27324*p1\"\n# else\n \"d0=in0\/2-1.27324*p1\"\n# endif \/*H_SINGLEDWELL*\/\n\n# ifdef N_SINGLEDWELL\n \"d10=in10-0.5*(10u+p1+0.63662*p21)\"\n# else\n \"d10=in10\/2-0.5*(10u+p1+0.63662*p21)\"\n# endif \/*N_SINGLEDWELL*\/\n\n\naqseq 321\n\n\n1 ze \n d11 pl16:f3\n2 d11 do:f3\n\n d1\n\n3 d12 pl1:f1 pl3:f3\n 50u UNBLKGRAD\n\n (p21 ph1):f3\n 4u\n p16:gp1\n d16\n (p21 ph2):f3\n 4u\n p16:gp1*0.7\n d16*2\n\n# ifndef NH_PLANE\n\n 10u pl0:f1\n (p11:sp1 ph20:r):f1\t\t; flipdown(-x\/x), z -> y\/-y\n 10u pl1:f1\n\n if \"d0+2*p1 < p22\"\n {\n (p1 ph10 d0 p1 ph11):f1\n }\n else\n {\n (center (p1 ph10 d0 p1 ph11):f1 (p22 ph5):f3 )\n }\n\n 10u pl0:f1\n (p11:sp11 ph21:r):f1\t; flipback(-x\/x), -y\/y -> z\n 10u pl1:f1\n \n TAU\n\n p16:gp2\n d16\n\n# endif \/*NH_PLANE*\/\n \n (p1 ph1)\n 4u\n p16:gp3\n d16\n DELTA1\n (center (p2 ph2) (p22 ph6):f3 )\n DELTA1\n 4u\n p16:gp3\n d16\n (p1 ph2) \n\n 4u pl0:f1\n (p11:sp1 ph8:r):f1\t; flipdown(x), -y -> -z\n 4u\n p16:gp4\n d16 pl1:f1\n\n# ifdef HH_PLANE\n\n (p21 ph3):f3\n 2u\n (p21 ph4):f3\n 2u\n (p2 ph5):f1\n\n# else\n\n (p21 ph3):f3\n 2u\n d10 gron0\n d10 gron0*-1\n 8u groff\n (p2 ph5):f1\n 2u\n d10 gron0\n d10 gron0*-1\n 8u groff\n (p21 ph4):f3\n\n# endif \/*HH_PLANE*\/\n\n 4u\n p16:gp6\n d16 pl0:f1\n (p11:sp1 ph7:r):f1\t; flipdown(-x), z -> y\n 4u\n 4u pl1:f1\n\n (p1 ph1)\n 4u\n p19:gp5\n d16 pl0:f1\n DELTA2\n (p11:sp1 ph7:r):f1\t; flipdown(-x), z -> y\n d12 pl1:f1\n (center (p2 ph1) (p22 ph1):f3 )\n d12 pl0:f1\n (p11:sp11 ph9:r):f1\t; flipback(-x), -y -> z\n 4u\n p19:gp5\n d16 pl16:f3\n DELTA3\n 4u BLKGRAD\n\n go=2 ph31 cpd3:f3\n d11 do:f3 mc #0 to 2 \n\tF1PH(rp3 & rp6 & rd10 & ip11 & ip21, id0)\n\tF2PH(ip3 & ip6, id10)\nexit \n \n\nph1=0\nph2=1\nph6=0\nph7=2\nph8=0\nph9=2\n\n# ifndef NH_PLANE\n\nph3=0 2\nph4=0 0 0 0 2 2 2 2\nph5=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph10=0 0 2 2\nph11=0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\n 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2\nph20=2 2 0 0\nph21=2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2\n 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\nph31=0 2 2 0 2 0 0 2 0 2 2 0 2 0 0 2\n 2 0 0 2 0 2 2 0 2 0 0 2 0 2 2 0\n\n# else\n\nph3=0 2\nph4=0 0 2 2\nph5=0 0 0 0 2 2 2 2\nph31=0 2 2 0\n\n# endif \/*NH_PLANE*\/\n\n\n;pl0 : 120dB\n;pl1 : f1 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl16: f3 channel - power level for CPD\/BB decoupling\n;sp1: f1 channel - shaped pulse 90 degree (flip-down)\n;sp11: f1 channel - shaped pulse 90 degree (flip-back)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p11: f1 channel - 90 degree shaped pulse\n;p16: homospoil\/gradient pulse\n;p19: second homospoil\/gradient pulse\n;p21: f3 channel - 90 degree high power pulse\n;p22: f3 channel - 180 degree high power pulse\n;d10 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d8 : mixing time\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d26 : 1\/(4J)NH\n;cnst4: = J(NH)\n;inf1: 1\/SW(H) = 4 * DW(H)\n;inf2: 1\/SW(N) = 4 * DW(N)\n;in0: 1\/(2 * SW(H)) = DW(H)\n;in10: 1\/(2 * SW(N)) = DW(N)\n;nd0: 4\n;nd10: 4\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments in F1\n;td2: number of experiments in F2\n;FnMODE: States-TPPI, TPPI, States or QSEQ in F1\n;FnMODE: States-TPPI, TPPI, States or QSEQ in F2\n;cpd3: decoupling according to sequence defined by cpdprg3\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz0: 1-2%\n;gpz1: 47%\n;gpz2: 11%\n;gpz3: 7%\n;gpz4: 17%\n;gpz5: 53%\n;gpz6: 13%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n;gpnam6: SMSQ10.100\n\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"181a0b68c161a3dd365aac562e87ced137393d06","subject":"adaptive_hsqcphpr.2d.cw tweaks","message":"adaptive_hsqcphpr.2d.cw tweaks\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"adaptive_hsqcphpr.2d.cw","new_file":"adaptive_hsqcphpr.2d.cw","new_contents":";adaptive_hsqcphpr.2d\n; full 2D spectrum\n;\n;based on hsqcphpr\n;avance-version (07\/04\/04)\n;HSQC\n;2D H-1\/X correlation via double inept transfer\n;phase sensitive\n;with decoupling during acquisition\n;\n;G. Bodenhausen & D.J. Ruben, Chem. Phys. Lett. 69, 185 (1980)\n;\n;$CLASS=HighRes\n;$DIM=1D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf1\"\n\"d0=in0\/2-2*0.6366*p3\" ; initial evolution time for 90\/180 phase correction\n\"d20=in0\/2\" ; actual first evolution time accounting for 13C pulse durations\n\n\"d4=1s\/(cnst2*4)\"\n\"DELTA=d4-larger(p2,p4)\/2-p16-d16-4u\"\n\n\"acqt0=0.6366*p1\"\n\n1 ze \n d11 pl12:f2\n2 d11 do:f2\n\n ; off-resonance presat\n 30u pl9:f1\n 30u fq=cnst21(bf hz):f1\n d1 cw:f1 ph1\n 4u do:f1\n 4u fq=0:f1\n d12 pl1:f1 pl2:f2 UNBLKGRAD\n\n ; purge 13C equilibrium magnetisation\n (p3 ph1):f2\n 4u \n p16:gp5\n d16\n 4u\n\n ; INEPT\n p1 ph1\n 4u\n p16:gp1\n d16\n DELTA \n (center (p2 ph1) (p4 ph1):f2 )\n DELTA \n p16:gp1\n d16\n 4u\n (p1 ph2)\n\n ; zz-filter\n 4u\n p16:gp2\n d16\n\n (p3 ph6):f2\n d0 ; 13C evolution\n (p3 ph7):f2\n\n ; zz-filter\n 4u\n p16:gp3\n d16\n\n ; retro-INEPT\n (p1 ph2) \n 4u\n p16:gp4\n d16\n DELTA \n (center (p2 ph1) (p4 ph1):f2 )\n DELTA pl12:f2 \n p16:gp4\n d16 BLKGRAD\n 4u\n go=2 ph31 cpd2:f2 \n d11 do:f2 mc #0 to 2 F1PH(ip7, id0)\nexit \n \n\nph1=0\nph2=1\nph3=2\nph6=0 2\nph7=0 0 2 2\nph31=0 2 2 0\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p10 : f1 channel - 90 degree selective pulse [1000 usec]\n;sp1 : f1 channel - 90 degree WFB (p10)\n\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d4 : 1\/(4J)XH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;cnst2: = J(XH)\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 1\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n;for z-only gradients:\n;gpz1: 7 %\n;gpz2: 50 %\n;gpz3: 35 %\n;gpz4: 13 %\n;gpz5: 17 %\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n\n","old_contents":";adaptive_hsqcphpr.2d\n; full 2D spectrum\n;\n;based on hsqcphpr\n;avance-version (07\/04\/04)\n;HSQC\n;2D H-1\/X correlation via double inept transfer\n;phase sensitive\n;with decoupling during acquisition\n;\n;G. Bodenhausen & D.J. Ruben, Chem. Phys. Lett. 69, 185 (1980)\n;\n;$CLASS=HighRes\n;$DIM=1D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf1\"\n\"d0=in0\/2-2*0.6366*p3\" ; initial evolution time for 90\/180 phase correction\n\"d20=in0\/2\" ; actual first evolution time accounting for 13C pulse durations\n\n\"d4=1s\/(cnst2*4)\"\n\"DELTA=d4-larger(p1,p3)-p16-d16-4u-0.6366*p1\"\n\"DELTA1=d4-p19-d16-p10-p1-4u-0.6366*p1\"\n\"DELTA2=d4-p19-d16-p10-p1-12u\"\n\n\"acqt0=0\"\n\n1 ze \n d11 pl12:f2\n2 d11 do:f2\n\n ; purge before d1\n ;d12 pl8:f1\n ;40m cw:f1 ph2 ; 10 kHz purge\n ;4u do:f1\n ;p16:gp5\n ;d16 pl1:f1 \n ;(p1 ph1)\n ;p16:gp6\n ;d16 BLKGRAD\n\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n d1 cw:f1 ph1\n 4u do:f1\n 4u fq=0:f1\n d12 pl1:f1 pl2:f2 UNBLKGRAD\n\n ; purge 13C equilibrium magnetisation\n (p3 ph1):f2\n 4u \n p16:gp5\n d16\n 4u\n\n ; INEPT\n p1 ph1\n 4u\n p16:gp1\n d16\n DELTA \n (center (p2 ph1) (p4 ph1):f2 )\n DELTA\n p16:gp1\n d16\n 4u\n (p1 ph2)\n\n ; zz-filter\n 4u\n p16:gp2\n d16\n\n (p3 ph6):f2\n d0 ; 13C evolution\n (p3 ph7):f2\n\n ; zz-filter\n 4u\n p16:gp3\n d16\n\n ; retro-INEPT\n (p1 ph2) \n p19:gp4\n d16\n DELTA1\n (p10:sp1 ph3):f1\n 4u pl1:f1\n (center (p2 ph1) (p4 ph1):f2 )\n 4u\n (p10:sp1 ph3):f1\n DELTA2\n p19:gp4\n d16\n 4u BLKGRAD\n 4u pl12:f2\n\n go=2 ph31 cpd2:f2 \n d11 do:f2 mc #0 to 2 F1PH(ip7, id0)\nexit \n \n\nph1=0\nph2=1\nph3=2\nph6=0 2\nph7=0 0 2 2\nph31=0 2 2 0\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p10 : f1 channel - 90 degree selective pulse [1000 usec]\n;sp1 : f1 channel - 90 degree WFB (p10)\n\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d4 : 1\/(4J)XH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;cnst2: = J(XH)\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 1\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n;for z-only gradients:\n;gpz0: 46 %\n;gpz1: 13 %\n;gpz2: 17 %\n;gpz3: 33 %\n;gpz4: 29 %\n\n;gradients\n;p16: 1000u\n;p19: 600u\n\n;use gradient files:\n;gpnam0: SMSQ10.100\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.50\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"a81171a3afb52451592d952770a09f9d75f8aece","subject":"correcting hmqcgpphpr_1HT2.1.cw","message":"correcting hmqcgpphpr_1HT2.1.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hmqcgpphpr_1HT2.1.cw","new_file":"hmqcgpphpr_1HT2.1.cw","new_contents":"; Dec 2016: use baseopt\n;\n; Jun 2013: added option for Ernst angle excitation\n;\n; Apr 2013: modified to use half-dwell first-point delay by default\n;\t Added option for off-res presat\n;\n; Option for first row\n;\n; Removal of 13C equilibrium magnetisation (for methyl TROSY)\n; Addition of clean-up gradient-pair\n; Delays adjusted for zero first-order phase correction\n; With options for 15N decoupling and 90,-180 or 180,-360 phase corr.\n;\n;hmqcphpr\n;avance-version (07\/04\/04)\n;HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;A. Bax, R.H. Griffey & B.L. Hawkins, J. Magn. Reson. 55, 301 (1983)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf1\/2\"\n\n# ifndef ONE_D\n\n# ifdef LABEL_CN\n \"p22=p21*2\"\n# ifdef SINGLEDWELL\n \"d0=in0-0.63662*p3-larger(p1,p21)\"\n# else\n \"d0=in0\/2-0.63662*p3-larger(p1,p21)\"\n# endif \/*SINGLEDWELL*\/\n# else\n# ifdef SINGLEDWELL\n \"d0=in0-0.63662*p3-p1\"\n# else\n \"d0=in0\/2-0.63662*p3-p1\"\n# endif \/*SINGLEDWELL*\/\n# endif \/*LABEL_CN*\/\n\n# endif \/*ONE_D*\/\n\n# ifdef ERNST\n \"p0=p1*cnst31\"\n# endif \/*ERNST*\/\n\ndefine delay vdmin\n\"vdmin=4*(p1+p3)\"\n\n\"DELTA1=d2-p16-d16\"\n\"DELTA2=d2-p16-d16-d12-4u-de+0.6366*p1\"\n\"acqt0=de\"\naqseq 312\nbaseopt_echo\n\n1 ze \n vdmin\n d11 pl12:f2\n2 d11 do:f2\n\n 20u\n \"TAU1=vd*0.25-p3\"\n \"TAU2=vd*0.25-p3-p1\"\n\n 4u BLKGRAD\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n# endif \/*OFFRES_PRESAT*\/\n\n d12 pl9:f1\n d1 cw:f1 ph29\n d13 do:f1\n d12 pl1:f1 pl2:f2\n 30u fq=0:f1\n 50u UNBLKGRAD\n (p3 ph1):f2\n d13\n p16:gp1\n d16*2 \n\n# ifdef ERNST\n (p0 ph1):f1\n# else\n (p1 ph1):f1\n# endif \/*ERNST*\/\n\n TAU1\n (p4 ph1):f2\n TAU2\n (p2 ph6):f1\n TAU2\n (p4 ph1):f2\n TAU1\n\n DELTA1\n p16:gp2\n d16\n\n# ifdef ONE_D\n\n ( center (p3 ph3 2u p3 ph4):f2 (p2 ph2):f1 )\n\n# else\n\n (p3 ph3):f2\n d0\n\n# ifdef LABEL_CN\n (center (p2 ph5):f1 (p22 ph2):f3 )\n# else\n (p2 ph5):f1\n# endif \/*LABEL_CN*\/\n\n d0\n (p3 ph4):f2\n\n# endif \/*ONE_D*\/\n\n d12 pl12:f2\n p16:gp2\n d16\n 4u BLKGRAD\n DELTA2\n go=2 ph31 cpd2:f2 \n d11 do:f2 mc #0 to 2\n F1QF(ivd)\n F2PH(ip3 & ip29, id0)\n 4u BLKGRAD\nexit \n \n \nph1=0 \nph2=0 \nph3=0 2\nph4=0 0 2 2\nph5=0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1\nph6=0 0 0 0 1 1 1 1\nph29=0\nph31=0 2 2 0 2 0 0 2 2 0 0 2 0 2 2 0\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p22 : f3 channel - 180 degree high power pulse\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n;use gradient ratio: gp 1 : gp 2\n; 31 : 7\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 7%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with\n; option -DLABEL_CN (eda: ZGOPTNS)\n;SINGLEDWELL: for initial sampling delay of one dwell-time with \n;\t option -DSINGLEDWELL (eda: ZGOPTNS)\n;OFFRES_PRESAT: for off-resonance presaturation, set cnst21=o1(water)\n;\t option -DOFFRES_PRESAT (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n;$Id: hmqcphpr,v 1.4 2007\/04\/11 13:34:30 ber Exp $\n","old_contents":"; Dec 2016: use baseopt\n;\n; Jun 2013: added option for Ernst angle excitation\n;\n; Apr 2013: modified to use half-dwell first-point delay by default\n;\t Added option for off-res presat\n;\n; Option for first row\n;\n; Removal of 13C equilibrium magnetisation (for methyl TROSY)\n; Addition of clean-up gradient-pair\n; Delays adjusted for zero first-order phase correction\n; With options for 15N decoupling and 90,-180 or 180,-360 phase corr.\n;\n;hmqcphpr\n;avance-version (07\/04\/04)\n;HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;A. Bax, R.H. Griffey & B.L. Hawkins, J. Magn. Reson. 55, 301 (1983)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf1\/2\"\n\n# ifndef ONE_D\n\n# ifdef LABEL_CN\n \"p22=p21*2\"\n# ifdef SINGLEDWELL\n \"d0=in0-0.63662*p3-larger(p1,p21)\"\n# else\n \"d0=in0\/2-0.63662*p3-larger(p1,p21)\"\n# endif \/*SINGLEDWELL*\/\n# else\n# ifdef SINGLEDWELL\n \"d0=in0-0.63662*p3-p1\"\n# else\n \"d0=in0\/2-0.63662*p3-p1\"\n# endif \/*SINGLEDWELL*\/\n# endif \/*LABEL_CN*\/\n\n# endif \/*ONE_D*\/\n\n# ifdef ERNST\n \"p0=p1*cnst31\"\n# endif \/*ERNST*\/\n\ndefine delay vdmin\n\"vdmin=4*(p1+p3)\"\n\n\"DELTA1=d2-p16-d16\"\n\"DELTA2=d2-p16-d16-d12-4u-de+0.6366*p1\"\n\"acqt0=de\"\n\n1 ze \n vdmin\n d11 pl12:f2\n2 d11 do:f2\n\n 20u\n \"TAU1=vd*0.25-p3\"\n \"TAU2=vd*0.25-p3-p1\"\n\n 4u BLKGRAD\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n# endif \/*OFFRES_PRESAT*\/\n\n d12 pl9:f1\n d1 cw:f1 ph29\n d13 do:f1\n d12 pl1:f1 pl2:f2\n 30u fq=0:f1\n 50u UNBLKGRAD\n (p3 ph1):f2\n d13\n p16:gp1\n d16*2 \n\n# ifdef ERNST\n (p0 ph1):f1\n# else\n (p1 ph1):f1\n# endif \/*ERNST*\/\n\n TAU1\n (p4 ph1):f2\n TAU2\n (p2 ph6):f1\n TAU2\n (p4 ph1):f2\n TAU1\n\n DELTA1\n p16:gp2\n d16\n\n# ifdef ONE_D\n\n ( center (p3 ph3 2u p3 ph4):f2 (p2 ph2):f1 )\n\n# else\n\n (p3 ph3):f2\n d0\n\n# ifdef LABEL_CN\n (center (p2 ph5):f1 (p22 ph2):f3 )\n# else\n (p2 ph5):f1\n# endif \/*LABEL_CN*\/\n\n d0\n (p3 ph4):f2\n\n# endif \/*ONE_D*\/\n\n d12 pl12:f2\n p16:gp2\n d16\n 4u BLKGRAD\n DELTA2\n go=2 ph31 cpd2:f2 \n d11 do:f2 mc #0 to 2\n F1QF(ivd)\n F2PH(ip3 & ip29, id0)\n 4u BLKGRAD\nexit \n \n \nph1=0 \nph2=0 \nph3=0 2\nph4=0 0 2 2\nph5=0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1\nph6=0 0 0 0 1 1 1 1\nph29=0\nph31=0 2 2 0 2 0 0 2 2 0 0 2 0 2 2 0\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p22 : f3 channel - 180 degree high power pulse\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n;use gradient ratio: gp 1 : gp 2\n; 31 : 7\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 7%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with\n; option -DLABEL_CN (eda: ZGOPTNS)\n;SINGLEDWELL: for initial sampling delay of one dwell-time with \n;\t option -DSINGLEDWELL (eda: ZGOPTNS)\n;OFFRES_PRESAT: for off-resonance presaturation, set cnst21=o1(water)\n;\t option -DOFFRES_PRESAT (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n;$Id: hmqcphpr,v 1.4 2007\/04\/11 13:34:30 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"da14a6b8baf478c39f80a1da2ea597f95246993f","subject":"fixes for cpmghmqc.cw","message":"fixes for cpmghmqc.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"cpmghmqc.cw","new_file":"cpmghmqc.cw","new_contents":";cpmghmqcph\n;CPMG-HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum coherence\n;xy16 CPMG blocks during coherence transfers\n; turn on using -DCPMG1 and -DCPMG2\n;phase sensitive\n;with decoupling during acquisition\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"d2=1s\/(cnst2*2)\"\n\"DELTA1=d2\/32-larger(p1,p3)\"\n\"DELTA=DELTA1*2\"\n\n\"in0=inf1\/2\"\n\"d0=in0\/2-p1-p3*0.6366\"\n\n\"acqt0=0.6366*p1\"\nbaseopt_echo\n\n\n\n1 ze \n 4u pl1:f1 pl2:f2\n2 d1 do:f2\n\n 4u pl2:f2\n 50u UNBLKGRAD\n (p3 ph1):f2 ; crush eq'm magnetisation\n 20u\n p16:gp1\n d16\n 4u BLKGRAD\n \n p1 ph1\n\n#ifdef CPMG1\n; phases: x y x y y x y x -x -y -x -y -y -x -y -x\n; 1 2 1 2 2 1 2 1 3 4 3 4 4 3 4 3\nDELTA1\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA1\n#else\n d2\n#endif \/* CPMG1 *\/\n\n p3:f2 ph13\n d0\n p2 ph12\n d0\n p3:f2 ph14\n\n#ifdef CPMG2\n; phases: x y x y y x y x -x -y -x -y -y -x -y -x\n; 1 2 1 2 2 1 2 1 3 4 3 4 4 3 4 3\nDELTA1\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA1 pl12:f2\n#else\n d2 pl12:f2\n#endif \/* CPMG2 *\/\n\n go=2 ph31 cpd2:f2 \n ;d1 do:f2 mc #0 to 2 F1PH(calph(ph13, +90), caldel(d0, +in0))\n d1 do:f2 mc #0 to 2\n F1PH(calph(ph13, +90), caldel(d0, +in0) & calph(ph13, +180) & calph(ph31, +180))\nexit \n \n\nph1=0 \nph2=1\nph3=2\nph4=3\nph12=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph13=0 2\nph14=0 0 2 2 \nph31=0 2 2 0 2 0 0 2\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)XH\n;d11: delay for disk I\/O [30 msec]\n;d13: short delay [4 usec]\n;cnst2: = J(XH)\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;ns: 16 * n\n;ds: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n\n;$Id: hmqcph,v 1.6 2012\/01\/31 17:49:23 ber Exp $\n","old_contents":";cpmghmqcph\n;CPMG-HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum coherence\n;xy16 CPMG blocks during coherence transfers\n; turn on using -DCPMG1 and -DCPMG2\n;phase sensitive\n;with decoupling during acquisition\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"d2=1s\/(cnst2*2)\"\n\"DELTA1=d2\/32-larger(p1,p3)\"\n\"DELTA=DELTA*2\"\n\n\"in0=inf1\/2\"\n\"d0=in0\/2-p1-p3*0.6366\"\n\n\"acqt0=0.6366*p1\"\nbaseopt_echo\n\n\n\n1 ze \n 4u pl1:f1 pl2:f2\n2 d1 do:f2\n\n 4u pl2:f2\n 50u UNBLKGRAD\n (p3 ph1):f2 ; crush eq'm magnetisation\n 20u\n p16:gp1\n d16\n 4u BLKGRAD\n \n p1 ph1\n\n#ifdef CPMG1\n; phases: x y x y y x y x -x -y -x -y -y -x -y -x\n; 1 2 1 2 2 1 2 1 3 4 3 4 4 3 4 3\nDELTA1\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA1\n#else\n d2\n#endif \/* CPMG1 *\/\n\n p3:f2 ph13\n d0\n p2 ph12\n d0\n p3:f2 ph14\n\n#ifdef CPMG2\n; phases: x y x y y x y x -x -y -x -y -y -x -y -x\n; 1 2 1 2 2 1 2 1 3 4 3 4 4 3 4 3\nDELTA1\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA1 pl12:f2\n#else\n d2 pl12:f2\n#endif \/* CPMG2 *\/\n\n go=2 ph31 cpd2:f2 \n d1 do:f2 mc #0 to 2 F1PH(calph(ph13, +90), caldel(d0, +in0))\nexit \n \n\nph1=0 \nph2=1\nph3=2\nph4=3\nph12=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph13=0 2\nph14=0 0 2 2 \nph31=0 2 2 0 2 0 0 2\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)XH\n;d11: delay for disk I\/O [30 msec]\n;d13: short delay [4 usec]\n;cnst2: = J(XH)\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;ns: 16 * n\n;ds: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n\n;$Id: hmqcph,v 1.6 2012\/01\/31 17:49:23 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"3f5478aa79f5dcf26ed294db72e10c72fa1bae19","subject":"4D HCcoNH_tocsy.cw added and tested","message":"4D HCcoNH_tocsy.cw added and tested\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"HCconh_tocsy.cw","new_file":"HCconh_tocsy.cw","new_contents":";4D HC(CC)CONH TOCSY\n; for sidechain assignment\n; adapted from IBS library, Chris Waudby Feb 2020\n; using wavemaker (wvm)\n;\n; 1H(ali) [t1] --> 13C(ali) [t2] --> 15N [t3] --> 1H [t4]\n;\n;BB_HCCONH_TOCSY\n;BB 06\/12\/2016\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\"d11=30m\"\n\"d12=20u\"\n\"p17=260u\"\n\"p19=600u\"\n\n\n\/*******************************************************************\/\n\/* calculation of TOCSY loop number *\/\n\/*******************************************************************\/\n; TOCSY mixing time = l1 x 2.9 ms (p9*115.112)\n\n\/*******************************************************************\/\n\/* calculation of shaped 1H pulse parameters *\/\n\/*******************************************************************\/\n\"p42=4.875\/(cnst2*bf1\/1000000)\" \/* REBURP pulse length *\/\n\"spw26=plw1*(pow((p1*1.97\/p42)\/0.0798,2))\" \/* REBURP power level *\/\n\"spoff26=bf1*(cnst1\/1000000)-o1\" \/* REBURP offset *\/\n;\"spoal26=0.5\"\n\n\"p43=4.6\/(cnst2*bf1\/1000000)\" \/* EBURP pulse length *\/\n\"spw28=plw1*(pow((p1*1.04\/p43)\/0.06103,2))\" \/* EBURP power level *\/\n\"spoff28=bf1*(cnst1\/1000000)-o1\" \/* EBURP offset *\/\n\"spw29=plw1*(pow((p1*1.04\/p43)\/0.06103,2))\" \/* EBURP_TR power level *\/\n\"spoff29=bf1*(cnst1\/1000000)-o1\" \/* EBURP_TR offset *\/\n\n\"p44 =p1*8.0\" \/* BIP pulse length *\/\n\"spoff30=0.0\" \/* BIP offset *\/\n\"spw30=plw1\" \/* BIP power level *\/\n\n\"p25=pcpd1\"\n\n\/*******************************************************************\/\n\/* calculation of shaped 13C pulse parameters *\/\n\/*******************************************************************\/\n\"cnst23 = (sfo2-bf2)*1000000\/bf2\" \/* Caliph frequency offset *\/\n\"cnst22 = cnst23-(39.0-54.0)\" \/* CA frequency offset *\/\n\"cnst21 = cnst23-(39.0-175.0)\" \/* CO frequency offset *\/\n\n\"p9=25u\"\n\"plw15=plw2*(pow((p3\/p9),2))\" \/* DIPSI-2 pulse power level *\/\n\n\/*******************************************************************\/\n\/* calculation of shaped 15N pulse parameters *\/\n\/*******************************************************************\/\n\"p50 =500u\" \/* BIP pulse length *\/\n\"p50 = p50 +cnst11 - cnst11\" ; TODO this looks odd!\n\"spoff50=0.0\" \/* BIP offset *\/\n\"spw50=plw3*(pow((p21*8\/p50),2))\" \/* BIP power level *\/\n\n\/*******************************************************************\/\n\/* DELAYS *\/\n\/*******************************************************************\/\n\"d3=1.1m\"\t\n\"d4=1.7m\"\t\t\t;tau a\n\"d21=13.4m\"\t\t\t;T N\n\"if (l0 == 1) { d22=3.6m; } else { d22=4.4m; }\" \/* CA-CO transfer delay 1\/4J *\/\n\"d24=4.4m\"\t\t\t;tau d\n\"d25=5.5m\"\t\t\t;tau f\n\"d26=2.7m\"\t\t\t;tau g\n\"d27=14m\"\t\t\t;tau e\n\"d0=3u\"\n\n\"DELTA1=d26-p17-d16-p43*0.5-p42*0.5\"\n\"DELTA2=d26-p16-d16-p42*0.5\"\n\"DELTA3=d27-d24+4u\"\n\"DELTA4=d4+p14+d0*2\"\n\"TAU=d3+p2+d0*2-4u\"\n\"DELTA5=p16+d16+8u\"\n\"DELTA6=d22-p20*0.5\"\n\"DELTA9=d22\"\n\"DELTA7=d21-d26-p16-d16-p14-p44+p21*4\/PI\"\n\"DELTA8=d26-p14\"\n\n\/*******************************************************************\/\n\/* time incremennts in 1H dimension *\/\n\/*******************************************************************\/\n\"d0=3u\"\n\"in0=inf1\/2\"\n\n\/*******************************************************************\/\n\/* time incremennts in 13C dimension *\/\n\/*******************************************************************\/\n\"d20=3u\"\n\"in20=inf2\/2\"\n\n\/*******************************************************************\/\n\/* time increments in 15N dimension *\/\n\/*******************************************************************\/\n\n\"d10=3u\"\n\"in10=inf3\/2\"\n\"d29=p43\" \n\"d30=d21+3u\"\n\n\"FACTOR2=d30*10000000*2\/td3\"\n\"in30=FACTOR2\/10000000\"\n\n\"if ( in30 > in10 ) { in29 = 0; } else { in29=in10-in30; }\"\n\"if ( in30 > in10 ) { in30 = in10; }\"\n\n\n\n\/*******************************************************************\/\n\/* Start of pulse sequence *\/\n\/*******************************************************************\/\n\n\"acqt0=0\"\nbaseopt_echo\n\n1 ze\n d11 pl16:f3\n2 d11 do:f3\n3 d11 fq=cnst23(bf ppm):f2\n d1\n 50u UNBLKGRAD\n d12 pl1:f1 pl2:f2 pl3:f3\n 50u fq=cnst23(bf ppm):f2 \/* 13C carrier at Caliph *\/\n\n\/*******************************************************************\/\n\/* 1H->13C transfer *\/\n\/*******************************************************************\/\n (p1 ph12):f1\n d0\n d4\n (p14:sp3 ph1):f2 \n d0\n (p2 ph1):f1\n DELTA4\n (p1 ph13):f1\n\n p16:gp6\n d16 \n\/*******************************************************************\/\n\/* 13C editing and back transfer *\/\n\/*******************************************************************\/\n (p13:sp2 ph14):f2\n d20\n (center (p14:sp5 ph1):f2 (p22 ph1):f3 )\n d3\n (p2 ph1):f1\n d20\n (p14:sp3 ph1):f2\n TAU\n (p14:sp5 ph1):f2\n 4u pl2:f2\n (p13:sp8 ph13):f2\n\n (p1 ph2):f1\n\n p16:gp6\n d16 \n\n 10u pl15:f2\n\n\/*******************************************************************\/\n\/* 13C TOCSY using DIPSI-2 *\/\n\/*******************************************************************\/\n\t\t\t\t\t\t;begin DIPSI2\n7 (p9*3.556 ph23):f2\n (p9*4.556 ph25):f2\n (p9*3.222 ph23):f2\n (p9*3.167 ph25):f2\n (p9*0.333 ph23):f2\n (p9*2.722 ph25):f2\n (p9*4.167 ph23):f2\n (p9*2.944 ph25):f2\n (p9*4.111 ph23):f2\n \n (p9*3.556 ph25):f2\n (p9*4.556 ph23):f2\n (p9*3.222 ph25):f2\n (p9*3.167 ph23):f2\n (p9*0.333 ph25):f2\n (p9*2.722 ph23):f2\n (p9*4.167 ph25):f2\n (p9*2.944 ph23):f2\n (p9*4.111 ph25):f2\n\n (p9*3.556 ph25):f2\n (p9*4.556 ph23):f2\n (p9*3.222 ph25):f2\n (p9*3.167 ph23):f2\n (p9*0.333 ph25):f2\n (p9*2.722 ph23):f2\n (p9*4.167 ph25):f2\n (p9*2.944 ph23):f2\n (p9*4.111 ph25):f2\n\n (p9*3.556 ph23):f2\n (p9*4.556 ph25):f2\n (p9*3.222 ph23):f2\n (p9*3.167 ph25):f2\n (p9*0.333 ph23):f2\n (p9*2.722 ph25):f2\n (p9*4.167 ph23):f2\n (p9*2.944 ph25):f2\n (p9*4.111 ph23):f2\n lo to 7 times l1\n\t\t\t\t\t\t;end DIPSI2\n d12 pl2:f2\n\n\/*******************************************************************\/\n\/* CA->CO transfer *\/\n\/*******************************************************************\/\n 50u fq=cnst22(bf ppm):f2 \/* 13C carrier at CA *\/\n 10u fq=cnst20(bf hz):f1 \/* 1H carrier on water *\/\n d12 pl19:f1\n p25 ph1 \n d12 cpds1:f1 ph2\n\nif \"l0 ==1\" \/* selective CA->CO transfer *\/\n{\n (p13:sp2 ph3):f2\n DELTA6\n (p20:sp10 ph1):f2\n DELTA6\n (p13:sp8 ph2):f2\n}\nelse \/* non-selective CA-CO transfer *\/\n{\n \n (p13:sp2 ph3):f2\n (p14:sp4 ph1):f2\n DELTA9\n (p14:sp3 ph1):f2\n (p14:sp4 ph1):f2\n DELTA9 \n (p13:sp8 ph2):f2\n}\n\n\/*******************************************************************\/\n\/* CO->N transfer *\/\n\/*******************************************************************\/\n \n p16:gp1\n d16 fq=cnst21(bf ppm):f2 \/* 13C carrier at CO *\/\n\n (p13:sp2 ph4):f2\n d24\n (p14:sp7 ph1):f2\n DELTA3\n (center (p14:sp3 ph1):f2 (p22 ph1):f3 )\n d27\n (p14:sp7 ph1):f2\n 4u\n (p13:sp8 ph1):f2\n\n 4u do:f1\n p25 ph20 \/* -x *\/\n 10u fq=0:f1 \/* 1H carrier back to default *\/\n\/*******************************************************************\/\n\/* N->CO transfer & semi-CT 15N editing *\/\n\/*******************************************************************\/\n (p21 ph11):f3\n (p50:sp50 ph1):f3\n d10\n (p14:sp7 ph1):f2 \/* CA 180deg *\/\n DELTA8 \/* 1\/4JNH-p14 *\/\n (p44:sp30 ph1)\n p16:gp2*EA\n d16\n DELTA7 \n (p14:sp3 ph1):f2 \/* CO 180deg *\/\n d29 \/* t2b *\/\n (p50:sp50 ph1):f3\n d30 pl3:f3 \/* t2a *\/\n\n\/*******************************************************************\/\n\/* SE H-N back transfer *\/\n\/*******************************************************************\/\n (p43:sp28 ph1) \/* EBURP *\/\n\n (p21 ph5):f3\n p16:gp5\n d16\n DELTA2\n \n (center (p42:sp26 ph1) (p51:sp51 ph1):f3 )\n DELTA2\n p16:gp5\n d16 pl3:f3\n (p21 ph6):f3\n (p43:sp29 ph2) \/* EBURP_REV *\/\n\/**************************************\/\n p17:gp6\n d16\n DELTA1 \n (center (p42:sp26 ph2) (p51:sp51 ph2):f3 )\n DELTA1\n p17:gp6\n d16\n (p43:sp28 ph1) \/* EBURP *\/\n\/**************************************\/\n DELTA5\n (p42:sp26 ph1) \/* REBURP *\/\n p16:gp3\n d16 pl16:f3\n 4u BLKGRAD\n go=2 ph31 cpd3:f3\n d11 do:f3 mc #0 to 2 \n F1PH(calph(ph12, +90), caldel(d0, +in0)) \n F2PH(calph(ph14, +90), caldel(d20, +in20)) \n F3EA(calgrad(EA) & calph(ph5, +180), caldel(d10, +in10) & caldel(d29, +in29) & caldel(d30, -in30) & calph(ph11, +180) & calph(ph31, +180))\n\n\nexit\n\n\nph1=0\nph2=1\nph3=0 \nph4=0 \nph5=0 0 0 0 2 2 2 2\nph6=3 3 3 3 1 1 1 1\nph7=3\nph8=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph9=2\nph10=0 0 0 0 2 2 2 2\nph11=0\nph12=0 2\nph13=1\nph14=0 0 2 2\nph20=2\nph23=0\nph25=2\nph31=0 2 2 0 2 0 0 2\n\n\n;pl0 : 120dB\n;pl1 : f1 channel - power level for pulse (deFLAult)\n;pl2 : f2 channel - power level for pulse (deFLAult)\n;pl3 : f3 channel - power level for pulse (deFLAult)\n;pl16: f3 channel - power level for CPD\/BB decoupling\n;pl19: f1 channel - power level for CPD\/BB decoupling\n\n; for time reversed pulse\n;p0 : f1 channel -120\/60 degree high power pulse \n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p13: f2 channel - 90 degree shaped pulse\n;p14: f2 channel - 180 degree shaped pulse\n;p15: f2 channel - 180 degree shaped pulse (more selective for C=O) [400u @ 600MHz]\n;p24: f2 channel - 180 degree shaped pulse (S\/T selective) [900u @ 600MHz]\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p22: f3 channel - 180 degree high power pulse\n;p26: f1 channel - 90 degree pulse at pl19\n;d0 : incremented delay (F1 in 3D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d3 : tau b : 1.1m-p14\n;d4 : 1\/(4J(CH)) - tau a [1.7 msec]\n;d10: incremented delay (F2 in 3D) = d21\/2-p14\/2\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21: T(N) [12.4 msec]\n;d23: tau c [3.6 msec]\n;d24: tau d [4.4 msec]\n;d25: tau f [5.5 msec]\n;d26: 1\/(4J(NH)) - tau g [2.3 msec]\n;d27: tau e [12.4 msec]\n;d29: incremented delay (F2 in 3D) = d21\/2-p14\/2-p26-d25-4u\n;d30: decremented delay (F2 in 3D) = d21\/2-p14\/2\n;cnst1: H(N) excitation frequency (in ppm)\n;cnst2: H(N) excitation band width (in ppm)\n;cnst3: 13C excitation band width (in ppm) [80 ppm]\n;cnst11: 15N decoupling bandwidth in detection [40 ppm]\n;cnst20: water frequency (Hz)\n;cnst21: CO chemical shift (offset, in ppm) [180]\n;cnst22: Calpha chemical shift (offset, in ppm) [54]\n;cnst23: Caliphatic chemical shift (offset, in ppm) [39]\n;cnst24: CO chemical shift for CBCG discrimination (offset, in ppm) [190]\n;o2p: Caliphatic chemical shift (cnst23)\n;inf3: 1\/SW(N) = 2 * DW(N)\n;in10: 1\/(4 * SW(N)) = (1\/2) DW(N)\n;nd10: 4\n;in29: = in10\n;in30: = in10\n;NS: 8 * n\n;DS: >= 16\n;td1: number of experiments in F1 (1H) \n;td2: number of experiments in F2 (13C)\n;td3: number of experiments in F3 (15N) td2 max = 2 * d30 \/ in30\n;FnMODE: States-TPPI (or TPPI) in F1\n;FnMODE: States-TPPI (or TPPI) in F2\n;FnMODE: echo-antiecho in F3\n;cpds1: decoupling according to sequence defined by cpdprg1\n;cpd3: decoupling according to sequence defined by cpdprg3\n;pcpd1: f1 channel - 90 degree pulse for decoupling sequence\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n\n;use gradient ratio: \tgp 1 : gp 2 : gp 3 : \n;\t\t\t\t 30 : 80 : 8.1\n\n;for z-only gradients\n;gpz1: 30%\n;gpz2: 80%\n;gpz3: 8.1%\n;gpz4: 5%\n;gpz5: -2%\n;gpz6: 33%\n\n;use gradient files:\n;gpnam1: SINE.100\n;gpnam2: SINE.100\n;gpnam3: SINE.100\n;gpnam4: SINE.100\n;gpnam5: SINE.100\n;gpnam6: SINE.100\n\n\n;; WAVEMAKER -> execute: wvm_p.py\n;;******************************************\n;; 1H shaped pulses\n;;******************************************\n\n;cpds1(pl19):wvm:dipsi2_12p_H:dipsi2(12 ppm)\n\n;;******************************************\n;; N15 shaped pulses\n;;******************************************\n\n;sp51:wvm:reburp(40 ppm) np=1000\n\n;cpd3(pl16):wvm:waltz16(cnst11 ppm) p90=p21 \n\n;;******************************************\n;; C13 shaped pulses\n;;******************************************\n\n;sp2:wvm:eburp2(cnst3 ppm) np=1000\n\n;sp3:wvm:Q3(cnst3 ppm) np=1000\n\n;sp4:wvm:Q3(cnst3 ppm, 175 ppm) np=1000 ofs=54 ppm\n\n;sp5:wvm:Q3(cnst3 ppm, 175 ppm) np=1000 ofs=39 ppm\n\n;sp7:wvm:Q3(cnst3 ppm, 54 ppm) np=1000 ofs=175 ppm\n\n;sp8:wvm:eburp2_fb(cnst3 ppm) np=1000\n\n;sp10:wvm:Q3(24 ppm, 54 ppm) Q3(24 ppm, 175 ppm) np=1000 ofs=54 ppm BS=1\n\n","old_contents":";4D HC(CC)CONH TOCSY\n; for sidechain assignment\n; adapted from IBS library, Chris Waudby Feb 2020\n; using wavemaker (wvm)\n;\n; 1H(ali) [t1] --> 13C(ali) [t2] --> 15N [t3] --> 1H [t4]\n;\n;BB_HCCONH_TOCSY\n;BB 06\/12\/2016\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\"d11=30m\"\n\"d12=20u\"\n\"p17=260u\"\n\"p19=600u\"\n\n\n\/*******************************************************************\/\n\/* calculation of TOCSY loop number *\/\n\/*******************************************************************\/\n; TOCSY mixing time = l1 x 2.9 ms (p9*115.112)\n\n\/*******************************************************************\/\n\/* calculation of shaped 1H pulse parameters *\/\n\/*******************************************************************\/\n\"p42=4.875\/(cnst2*bf1\/1000000)\" \/* REBURP pulse length *\/\n\"spw26=plw1*(pow((p1*1.97\/p42)\/0.0798,2))\" \/* REBURP power level *\/\n\"spoff26=bf1*(cnst1\/1000000)-o1\" \/* REBURP offset *\/\n;\"spoal26=0.5\"\n\n\"p43=4.6\/(cnst2*bf1\/1000000)\" \/* EBURP pulse length *\/\n\"spw28=plw1*(pow((p1*1.04\/p43)\/0.06103,2))\" \/* EBURP power level *\/\n\"spoff28=bf1*(cnst1\/1000000)-o1\" \/* EBURP offset *\/\n\"spw29=plw1*(pow((p1*1.04\/p43)\/0.06103,2))\" \/* EBURP_TR power level *\/\n\"spoff29=bf1*(cnst1\/1000000)-o1\" \/* EBURP_TR offset *\/\n\n\"p44 =p1*8.0\" \/* BIP pulse length *\/\n\"spoff30=0.0\" \/* BIP offset *\/\n\"spw30=plw1\" \/* BIP power level *\/\n\n\"p25=pcpd1\"\n\n\/*******************************************************************\/\n\/* calculation of shaped 13C pulse parameters *\/\n\/*******************************************************************\/\n\"cnst23 = (sfo2-bf2)*1000000\/bf2\" \/* Caliph frequency offset *\/\n\"cnst22 = cnst23-(39.0-54.0)\" \/* CA frequency offset *\/\n\"cnst21 = cnst23-(39.0-175.0)\" \/* CO frequency offset *\/\n\n\"p9=25u\"\n\"plw15=plw2*(pow((p3\/p9),2))\" \/* DIPSI-2 pulse power level *\/\n\n\/*******************************************************************\/\n\/* calculation of shaped 15N pulse parameters *\/\n\/*******************************************************************\/\n\"p50 =500u\" \/* BIP pulse length *\/\n\"p50 = p50 +cnst11 - cnst11\" ; TODO this looks odd!\n\"spoff50=0.0\" \/* BIP offset *\/\n\"spw50=plw3*(pow((p21*8\/p50),2))\" \/* BIP power level *\/\n\n\/*******************************************************************\/\n\/* DELAYS *\/\n\/*******************************************************************\/\n\"d3=1.1m\"\t\n\"d4=1.7m\"\t\t\t;tau a\n\"d21=13.4m\"\t\t\t;T N\n\"if (l0 == 1) { d22=3.6m; } else { d22=4.4m; }\" \/* CA-CO transfer delay 1\/4J *\/\n\"d24=4.4m\"\t\t\t;tau d\n\"d25=5.5m\"\t\t\t;tau f\n\"d26=2.7m\"\t\t\t;tau g\n\"d27=14m\"\t\t\t;tau e\n\"d0=3u\"\n\n\"DELTA1=d26-p17-d16-p43*0.5-p42*0.5\"\n\"DELTA2=d26-p16-d16-p42*0.5\"\n\"DELTA3=d27-d24+4u\"\n\"DELTA4=d4+p14+d0*2\"\n\"TAU=d3+p2+d0*2-4u\"\n\"DELTA5=p16+d16+8u\"\n\"DELTA6=d22-p20*0.5\"\n\"DELTA9=d22\"\n\"DELTA7=d21-d26-p16-d16-p14-p44+p21*4\/PI\"\n\"DELTA8=d26-p14\"\n\n\/*******************************************************************\/\n\/* time incremennts in 1H dimension *\/\n\/*******************************************************************\/\n\"d0=3u\"\n\"in0=inf1\/2\"\n\n\/*******************************************************************\/\n\/* time incremennts in 13C dimension *\/\n\/*******************************************************************\/\n\"d20=3u\"\n\"in20=inf2\/2\"\n\n\/*******************************************************************\/\n\/* time increments in 15N dimension *\/\n\/*******************************************************************\/\n\n\"d10=3u\"\n\"in10=inf3\/2\"\n\"d29=p43\" \n\"d30=d21+3u\"\n\n\"FACTOR2=d30*10000000*2\/td3\"\n\"in30=FACTOR2\/10000000\"\n\n\"if ( in30 > in10 ) { in29 = 0; } else { in29=in10-in30; }\"\n\"if ( in30 > in10 ) { in30 = in10; }\"\n\n\n\n\/*******************************************************************\/\n\/* Start of pulse sequence *\/\n\/*******************************************************************\/\n\n\"acqt0=0\"\nbaseopt_echo\n\n1 ze\n d11 pl16:f3\n2 d11 do:f3\n3 d11 fq=cnst23(bf ppm):f2\n d1\n 50u UNBLKGRAD\n d12 pl1:f1 pl2:f2 pl3:f3\n 50u fq=cnst23(bf ppm):f2 \/* 13C carrier at Caliph *\/\n\n\/*******************************************************************\/\n\/* 1H->13C transfer *\/\n\/*******************************************************************\/\n (p1 ph12):f1\n d0\n d4\n (p14:sp3 ph1):f2 \n d0\n (p2 ph1):f1\n DELTA4\n (p1 ph13):f1\n\n p16:gp6\n d16 \n\/*******************************************************************\/\n\/* 13C editing and back transfer *\/\n\/*******************************************************************\/\n (p13:sp2 ph14):f2\n d20\n (center (p14:sp5 ph1):f2 (p22 ph1):f3 )\n d3\n (p2 ph1):f1\n d20\n (p14:sp3 ph1):f2\n TAU\n (p14:sp5 ph1):f2\n 4u pl2:f2\n (p13:sp8 ph13):f2\n\n (p1 ph2):f1\n\n p16:gp6\n d16 \n\n 10u pl15:f2\n\n\/*******************************************************************\/\n\/* 13C TOCSY using DIPSI-2 *\/\n\/*******************************************************************\/\n\t\t\t\t\t\t;begin DIPSI2\n7 (p9*3.556 ph23):f2\n (p9*4.556 ph25):f2\n (p9*3.222 ph23):f2\n (p9*3.167 ph25):f2\n (p9*0.333 ph23):f2\n (p9*2.722 ph25):f2\n (p9*4.167 ph23):f2\n (p9*2.944 ph25):f2\n (p9*4.111 ph23):f2\n \n (p9*3.556 ph25):f2\n (p9*4.556 ph23):f2\n (p9*3.222 ph25):f2\n (p9*3.167 ph23):f2\n (p9*0.333 ph25):f2\n (p9*2.722 ph23):f2\n (p9*4.167 ph25):f2\n (p9*2.944 ph23):f2\n (p9*4.111 ph25):f2\n\n (p9*3.556 ph25):f2\n (p9*4.556 ph23):f2\n (p9*3.222 ph25):f2\n (p9*3.167 ph23):f2\n (p9*0.333 ph25):f2\n (p9*2.722 ph23):f2\n (p9*4.167 ph25):f2\n (p9*2.944 ph23):f2\n (p9*4.111 ph25):f2\n\n (p9*3.556 ph23):f2\n (p9*4.556 ph25):f2\n (p9*3.222 ph23):f2\n (p9*3.167 ph25):f2\n (p9*0.333 ph23):f2\n (p9*2.722 ph25):f2\n (p9*4.167 ph23):f2\n (p9*2.944 ph25):f2\n (p9*4.111 ph23):f2\n lo to 7 times l1\n\t\t\t\t\t\t;end DIPSI2\n d12 pl2:f2\n\n\/*******************************************************************\/\n\/* CA->CO transfer *\/\n\/*******************************************************************\/\n 50u fq=cnst22(bf ppm):f2 \/* 13C carrier at CA *\/\n 10u fq=cnst20(bf hz):f1 \/* 1H carrier on water *\/\n d12 pl19:f1\n p25 ph1 \n d12 cpds1:f1 ph2\n\nif \"l0 ==1\" \/* selective CA->CO transfer *\/\n{\n (p13:sp2 ph3):f2\n DELTA6\n (p20:sp10 ph1):f2\n DELTA6\n (p13:sp8 ph2):f2\n}\nelse \/* non-selective CA-CO transfer *\/\n{\n \n (p13:sp2 ph3):f2\n (p14:sp4 ph1):f2\n DELTA9\n (p14:sp3 ph1):f2\n (p14:sp4 ph1):f2\n DELTA9 \n (p13:sp8 ph2):f2\n}\n\n\/*******************************************************************\/\n\/* CO->N transfer *\/\n\/*******************************************************************\/\n \n p16:gp1\n d16 fq=cnst21(bf ppm):f2 \/* 13C carrier at CO *\/\n\n (p13:sp2 ph4):f2\n d24\n (p14:sp7 ph1):f2\n DELTA3\n (center (p14:sp3 ph1):f2 (p22 ph1):f3 )\n d27\n (p14:sp7 ph1):f2\n 4u\n (p13:sp8 ph1):f2\n\n 4u do:f1\n p25 ph20 \/* -x *\/\n 10u fq=0:f1 \/* 1H carrier back to default *\/\n\/*******************************************************************\/\n\/* N->CO transfer & semi-CT 15N editing *\/\n\/*******************************************************************\/\n (p21 ph11):f3\n (p50:sp50 ph1):f3\n d10\n (p14:sp7 ph1):f2 \/* CA 180deg *\/\n DELTA8 \/* 1\/4JNH-p14 *\/\n (p44:sp30 ph1)\n p16:gp2*EA\n d16\n DELTA7 \n (p14:sp3 ph1):f2 \/* CO 180deg *\/\n d29 \/* t2b *\/\n (p50:sp50 ph1):f3\n d30 pl3:f3 \/* t2a *\/\n\n\/*******************************************************************\/\n\/* SE H-N back transfer *\/\n\/*******************************************************************\/\n (p43:sp28 ph1) \/* EBURP *\/\n\n (p21 ph5):f3\n p16:gp5\n d16\n DELTA2\n \n (center (p42:sp26 ph1) (p51:sp51 ph1):f3 )\n DELTA2\n p16:gp5\n d16 pl3:f3\n (p21 ph6):f3\n (p43:sp29 ph2) \/* EBURP_REV *\/\n\/**************************************\/\n p17:gp6\n d16\n DELTA1 \n (center (p42:sp26 ph2) (p51:sp51 ph2):f3 )\n DELTA1\n p17:gp6\n d16\n (p43:sp28 ph1) \/* EBURP *\/\n\/**************************************\/\n DELTA5\n (p42:sp26 ph1) \/* REBURP *\/\n p16:gp3\n d16 pl16:f3\n 4u BLKGRAD\n go=2 ph31 cpd3:f3\n d11 do:f3 mc #0 to 2 \n F1PH(calph(ph12, +90), caldel(d0, +in0)) \n F2PH(calph(ph14, +90), caldel(d20, +in20)) \n F3EA(calgrad(EA) & calph(ph5, +180), caldel(d10, +in10) & caldel(d29, +in29) & caldel(d30, -in30) & calph(ph11, +180) & calph(ph31, +180))\n\n\nexit\n\n\nph1=0\nph2=1\nph3=0 \nph4=0 \nph5=0 0 0 0 2 2 2 2\nph6=3 3 3 3 1 1 1 1\nph7=3\nph8=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph9=2\nph10=0 0 0 0 2 2 2 2\nph11=0\nph12=0 2\nph13=1\nph14=0 0 2 2\nph20=2\nph23=0\nph25=2\nph31=0 2 2 0 2 0 0 2\n\n\n;pl0 : 120dB\n;pl1 : f1 channel - power level for pulse (deFLAult)\n;pl2 : f2 channel - power level for pulse (deFLAult)\n;pl3 : f3 channel - power level for pulse (deFLAult)\n;pl16: f3 channel - power level for CPD\/BB decoupling\n;pl19: f1 channel - power level for CPD\/BB decoupling\n\n; for time reversed pulse\n;p0 : f1 channel -120\/60 degree high power pulse \n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p13: f2 channel - 90 degree shaped pulse\n;p14: f2 channel - 180 degree shaped pulse\n;p15: f2 channel - 180 degree shaped pulse (more selective for C=O) [400u @ 600MHz]\n;p24: f2 channel - 180 degree shaped pulse (S\/T selective) [900u @ 600MHz]\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p22: f3 channel - 180 degree high power pulse\n;p26: f1 channel - 90 degree pulse at pl19\n;d0 : incremented delay (F1 in 3D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d3 : tau b : 1.1m-p14\n;d4 : 1\/(4J(CH)) - tau a [1.7 msec]\n;d10: incremented delay (F2 in 3D) = d21\/2-p14\/2\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21: T(N) [12.4 msec]\n;d23: tau c [3.6 msec]\n;d24: tau d [4.4 msec]\n;d25: tau f [5.5 msec]\n;d26: 1\/(4J(NH)) - tau g [2.3 msec]\n;d27: tau e [12.4 msec]\n;d29: incremented delay (F2 in 3D) = d21\/2-p14\/2-p26-d25-4u\n;d30: decremented delay (F2 in 3D) = d21\/2-p14\/2\n;cnst1: H(N) excitation frequency (in ppm)\n;cnst2: H(N) excitation band width (in ppm)\n;cnst9: Ser\/Thr CB chemical shift (offset, in ppm) [72 ppm]\n;cnst11: 15N decoupling bandwidth in detection [40 ppm]\n;cnst20: water frequency (Hz)\n;cnst21: CO chemical shift (offset, in ppm) [180]\n;cnst22: Calpha chemical shift (offset, in ppm) [54]\n;cnst23: Caliphatic chemical shift (offset, in ppm) [39]\n;cnst24: CO chemical shift for CBCG discrimination (offset, in ppm) [190]\n;o2p: Caliphatic chemical shift (cnst23)\n;inf3: 1\/SW(N) = 2 * DW(N)\n;in10: 1\/(4 * SW(N)) = (1\/2) DW(N)\n;nd10: 4\n;in29: = in10\n;in30: = in10\n;NS: 8 * n\n;DS: >= 16\n;td1: number of experiments in F1 (1H) \n;td2: number of experiments in F2 (13C)\n;td3: number of experiments in F3 (15N) td2 max = 2 * d30 \/ in30\n;FnMODE: States-TPPI (or TPPI) in F1\n;FnMODE: States-TPPI (or TPPI) in F2\n;FnMODE: echo-antiecho in F3\n;cpds1: decoupling according to sequence defined by cpdprg1\n;cpd3: decoupling according to sequence defined by cpdprg3\n;pcpd1: f1 channel - 90 degree pulse for decoupling sequence\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n\n;use gradient ratio: \tgp 1 : gp 2 : gp 3 : \n;\t\t\t\t 30 : 80 : 8.1\n\n;for z-only gradients\n;gpz1: 30%\n;gpz2: 80%\n;gpz3: 8.1%\n;gpz4: 5%\n;gpz5: -2%\n;gpz7: 50%\n\n;use gradient files:\n;gpnam1: SINE.100\n;gpnam2: SINE.100\n;gpnam3: SINE.100\n;gpnam4: SINE.100\n;gpnam5: SINE.100\n;gpnam7: SINE.20\n\n\n;; WAVEMAKER -> execute: wvm_p.py\n;;******************************************\n;; 1H shaped pulses\n;;******************************************\n\n;cpds1(pl19):wvm:dipsi2_12p_H:dipsi2(12 ppm)\n\n;;******************************************\n;; N15 shaped pulses\n;;******************************************\n\n;sp51:wvm:reburp(40 ppm) np=1000\n\n;cpd3(pl16):wvm:waltz16(cnst11 ppm) p90=p21 \n\n;;******************************************\n;; C13 shaped pulses\n;;******************************************\n\n;sp2:wvm:eburp2(cnst3 ppm) np=1000\n\n;sp3:wvm:Q3(cnst3 ppm) np=1000\n\n;sp4:wvm:Q3(cnst3 ppm, 175 ppm) np=1000 ofs=54 ppm\n\n;sp5:wvm:Q3(cnst3 ppm, 175 ppm) np=1000 ofs=39 ppm\n\n;sp7:wvm:Q3(cnst3 ppm, 54 ppm) np=1000 ofs=175 ppm\n\n;sp8:wvm:eburp2_fb(cnst3 ppm) np=1000\n\n;sp10:wvm:Q3(24 ppm, 54 ppm) Q3(24 ppm, 175 ppm) np=1000 ofs=54 ppm BS=1\n\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"9c9033e6790416795b945821b0dd28f9ef93bf7d","subject":"Fixed include.","message":"Fixed include.\n","repos":"jonasfoe\/COPASI,jonasfoe\/COPASI,copasi\/COPASI,copasi\/COPASI,jonasfoe\/COPASI,copasi\/COPASI,copasi\/COPASI,jonasfoe\/COPASI,copasi\/COPASI,copasi\/COPASI,jonasfoe\/COPASI,jonasfoe\/COPASI,copasi\/COPASI,jonasfoe\/COPASI,jonasfoe\/COPASI,copasi\/COPASI,copasi\/COPASI,jonasfoe\/COPASI","old_file":"copasi\/UI\/Custom-Widgets.cw","new_file":"copasi\/UI\/Custom-Widgets.cw","new_contents":"\n\n \n CopasiWidget<\/class>\n
copasi\/UI\/copasiWidget.h<\/header>\n \n -1<\/width>\n -1<\/height>\n <\/sizehint>\n 0<\/container>\n \n 5<\/hordata>\n 5<\/verdata>\n <\/sizepolicy>\n \n 89504e470d0a1a0a0000000d4948445200000016000000160806000000c4b46c3b000003b149444154388dad945f4c5b551cc73fe7dc4b7b4bcba0762d45c43114323599ee6192609c51d883892ce083f1718b3ebb185f8dc91e972cf39d2d2a2f1af664b6f1e0fe3863a0718969700eb0c52142da0242a1bd6d696f7bcff101585203ceb8fd9ece39f99dcff9fe7edf939f88c562ec465f5f9fe609442c161362173c3e3eae7b7a7ac8e7f36432196cdbfe4f907c3e4f2291201e8fe338cec3737357e9e8e828aded1e229d650e1f2d51754b082110124c13a4dc5ea341eb9dc284c0558a853f3ce8cb0677ef500fde7d39d2596679e326597b8e9abb85d7a770ab16ab6983ec5a05b487a70e36f0f4e10afe408d6a558310980108478dba4a1e8233990c5d474b64ed39aa3a8fe5f3317fbf81dbd70bccfeb205947632fd74f6589c1c6ea2f70d03a58ba0c1f2c9bdc1b66de3b8256a6e11cbe7e3ee1d181b590124fe2693aeee08d223c82c3a2c24b7b874bec8f26288774f7bd054504aef0dde6e99c0eb83f9fb266323cb80a27fb0958141836044605a2ee5523393371cc646fee2da37195aa35d0c0c5b4859ac03d7e91712dcaac5adab3650a3ff9d08ef7dd8404bb48869e5d958b5b87dadc4c9a1464e9f0d0326df7ebd86bd2e310cb1bf62d384d59441f2d70a070e1c60e09489929b988681bdd9cc97170bcc4c65595f71f8e0e3301337fc24a7732467831875a47f289652b0be5e4151e6d07316c1b0c0340d8ab92023e76d66a6b2840e36d2fb7a13fee632475e6edc367ea98a90fb98b7dd6310ca0328a44761582e1bab41befabcc0ec940d28bc5e93b68e064cab84e1d9beaeb48934eac1f53b01c1b000fca496aa54b61a99fcde61662a4b4b4b23d1680be9d426173e4df3602a48ea411989a4fd590f52a8fd156b05ed9d350e3defe3cfdf4b4c7ce770ea7d3fb9f520afbe1620daeee5c26735d20b9b9cfb6811a754a439e4e5c5639a4caa1e5caf586bfc0197b78702005cb9b4cae4cd3267ce8638fe964bd72b393e39d74928d242617303a756a37f284447770dcdbffc6384a05a85de1306e9a52057c7527c7131c3c42d3f475eb2303c82d4fc3276d6811db37efeb148723082d9b08f79f97c1e5729109a9a28307cc622d2d6cdf52b2b24efe548dedb00142009862cfa879ee1a71f6cec928353511472fbf4389148b0b0e0c108081412458dfe21c9f11351e67e7358595468246d1d1e5e38a6e9e851bc39d84ab502a669331dafec0d8ec7e3e8cb06e1a881d727d1ae40180a434a8c9db129a54126ad48a7358c2b4c5352c8c374bcccdab2bb37d8719cba79fab8211f9df218e0582c261e95f8bfc04f1a1e8bc5c4dfe0a190172af6a9690000000049454e44ae426082<\/data>\n <\/pixmap>\n <\/customwidget>\n \n CQExpressionWidget<\/class>\n
CQExpressionWidget.h<\/header>\n \n -1<\/width>\n -1<\/height>\n <\/sizehint>\n 0<\/container>\n \n 5<\/hordata>\n 5<\/verdata>\n <\/sizepolicy>\n \n 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<\/data>\n <\/pixmap>\n valid(bool)<\/signal>\n copasi\/UI\/slotSelectObject()<\/slot>\n <\/customwidget>\n<\/customwidgets>\n<\/CW>\n","old_contents":"\n\n \n CopasiWidget<\/class>\n
copasiWidget.h<\/header>\n \n -1<\/width>\n -1<\/height>\n <\/sizehint>\n 0<\/container>\n \n 5<\/hordata>\n 5<\/verdata>\n <\/sizepolicy>\n \n 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<\/data>\n <\/pixmap>\n <\/customwidget>\n \n CQExpressionWidget<\/class>\n
CQExpressionWidget.h<\/header>\n \n -1<\/width>\n -1<\/height>\n <\/sizehint>\n 0<\/container>\n \n 5<\/hordata>\n 5<\/verdata>\n <\/sizepolicy>\n \n 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<\/data>\n <\/pixmap>\n valid(bool)<\/signal>\n slotSelectObject()<\/slot>\n <\/customwidget>\n<\/customwidgets>\n<\/CW>\n","returncode":0,"stderr":"","license":"artistic-2.0","lang":"Redcode"} {"commit":"4a5cb873066b9e588b5eb310226e01d5f1abf58a","subject":"tidying up b_trosy_hzdqc.cw sequence","message":"tidying up b_trosy_hzdqc.cw sequence\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"b_trosy_hzdqc.cw","new_file":"b_trosy_hzdqc.cw","new_contents":";BEST-TROSY-H(Z\/D)QC\n; Waudby, Ouvry, Davis & Christodoulou (submitted, 2019)\n;\n;options:\n; -DLABEL_CN = 13C decoupling\n; -DDQ = HDQC (otherwise runs HZQC)\n; -DONE_D = first-row\n; -DOFFRES_PRESAT = presat, pl9 on cnst21 (Hz bf)\n\nprosol relations=\n\n#include \n#include \n#include \n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d21=1s\/(cnst4*4)\"\n\n\"p22=p21*2\"\n\n\"in0=inf1\"\n# ifdef ONE_D\n\"d0=2u\"\n#else\n\"d0=in0\/2-p21*4\/3.1415\"\n# endif \/*ONE_D*\/\n\n\"d2=p39-p39*cnst39-0.3633*p21\"\n\"d3=0.5*p40-0.3633*p21\"\n\"DELTA1=d21-p39*cnst39-p40*0.5-p16-d16-4u\"\n\"DELTA2=d21-0.3633*p21-p16-d16-4u-0.5*p40\"\n\"DELTA3=d21-p40-p16-d16-4u\"\n\"DELTA4=d21-0.5*p40-p16-d16-4u-p21-de\"\n\"acqt0=de\"\n\n#ifdef LABEL_CN\n\"d10=DELTA3+d3+p21+d0*0.5-p8*0.5\"\n\"d9=DELTA3+d3+p21+d0*0.5-p8*0.5\"\n\"in10=in0*0.5\"\n\"in9=in0*0.5\"\n#endif\n\n# ifdef OFFRES_PRESAT\n \"TAU=d1-d11-60u-d12*2-d13-d12-50u-p21-2*p16-2*d16-12u\"\n# else\n \"TAU=d1-d11-d12-50u-p21-2*p16-2*d16-12u\"\n# endif \/*OFFRES_PRESAT*\/\n\n\n;\"spoff23=bf1*(cnst19\/1000000)-o1\"\n;\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\"spoff23=0\" ; for amides on-resonance (recommended)\n\"spoff24=0\"\n\n\"l0=1\" ; loop counter for shifting 1H 180 pulse between echo\/anti-echoes\n\n1 ze \n d11 \n2 d11 \n\n 4u UNBLKGRAD\n p16:gp3\n d16\n 4u BLKGRAD\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n TAU cw:f1 ph1\n d13 do:f1\n d12 pl1:f1\n 30u fq=0:f1\n# else\n TAU\n# endif \/*OFFRES_PRESAT*\/\n\n3 d12 pl3:f3\n 50u UNBLKGRAD\n\n ; purge Nz\n (p21 ph1):f3\n 4u\n p16:gp0\n d16\n\n ; begin main sequence\n if \"l0 %2 == 1\"\n {\n (p39:sp23 ph10) (d2 p21 ph11):f3\n }\n else\n {\n (p39:sp23 ph10) (d2 p21 ph21):f3\n }\n\n DELTA1\n 4u\n p16:gp1\n d16\n (center (p40:sp24 ph1) (p22 ph12):f3 )\n 4u\n p16:gp1\n d16\n\n if \"l0 %2 == 1\"\n {\n#ifdef LABEL_CN\n (ralign (p40:sp24 ph16 DELTA3) (DELTA2 p21 ph13 d0 p21 ph1 d3 DELTA3):f3 (p8:sp13 ph1 d10):f2 )\n#else\n (ralign (p40:sp24 ph16) (DELTA2 p21 ph13 d0 p21 ph1 d3):f3 )\n DELTA3\n#endif \/*LABEL_CN*\/\n }\n else\n {\n#ifdef LABEL_CN\n (DELTA3 p40:sp24 ph16) (DELTA3 d3 p21 ph23 d0 p21 ph1 DELTA2):f3 (d9 p8:sp13 ph1):f2\n#else\n DELTA3\n (p40:sp24 ph16) (d3 p21 ph23 d0 p21 ph1 DELTA2):f3 \n#endif \/*LABEL_CN*\/\n }\n 4u\n p16:gp2\n d16\n (center (p40:sp24 ph1) (p22 ph1):f3 )\n 4u\n p16:gp2\n d16\n DELTA4 BLKGRAD\n (p21 ph14):f3\n\n go=2 ph31 \n#ifdef LABEL_CN\n d11 mc #0 to 2 \n F1EA(iu0 & ip13*2 & ip14*2, id0 & id10 & id9 & ip10*2 & ip31*2)\n#else\n d11 mc #0 to 2 \n F1EA(iu0 & ip13*2 & ip14*2, id0 & ip10*2 & ip31*2)\n#endif \/*LABEL_CN*\/\n\nexit \n \nph1=0 \nph10=0\nph11=2 0 3 1 \nph21=2 0 1 3\nph12=0 \n#ifdef DQ\nph13=1 3 2 0\nph23=1 3 0 2\nph14=3\n#else \/* ZQ *\/\nph13=1 3 0 2\nph23=1 3 2 0\nph14=1\n#endif\nph16=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph31=0 2 3 1 2 0 1 3\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl26: f3 channel - power level for CPD\/BB decoupling (low power)\n;sp23: f1 channel - shaped pulse 90 degree (Pc9_4_90.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Reburp.1000)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p39: f1 channel - 90 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (1958us at 950 MHz)\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Reburp.1000 (1432us at 950 MHz)\n;d0 : incremented delay (2D) = in0\/2-p21*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(4J)NH\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm) [8.2 ppm]\n;cnst21: frequency (in Hz) for off-resonance presaturation\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_90.1000: 0.514\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: Echo-AntiEcho\n\n;use gradient ratio:\tgp 0 : gp 1 : gp 2\n;\t\t\t-16 : 11 : 7\n\n;for z-only gradients:\n;gpz0: -16%\n;gpz1: 11%\n;gpz2: 7%\n;gpz3: -23%\n\n;use gradient files: \n;gpnam0: SMSQ10.100\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n\n;Processing\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n\n","old_contents":";BEST-TROSY-H(Z\/D)QC\n;Chris Waudby, June 2018\n;\n;options:\n; -DDQ = HDQC (otherwise runs HZQC)\n; -DONE_D = first-row\n; -DOFFRES_PRESAT = presat, pl9 on cnst21 (Hz bf)\n\nprosol relations=\n\n#include \n#include \n#include \n\n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d21=1s\/(cnst4*4)\"\n\n\"p22=p21*2\"\n\n\"in0=inf1\"\n# ifdef ONE_D\n\"d0=2u\"\n#else\n\"d0=in0\/2-p21*4\/3.1415\"\n# endif \/*ONE_D*\/\n\n\"d2=p39-p39*cnst39-0.3633*p21\"\n\"d3=0.5*p40-0.3633*p21\"\n\"DELTA1=d21-p39*cnst39-p40*0.5-p16-d16-4u\"\n\"DELTA2=d21-0.3633*p21-p16-d16-4u-0.5*p40\"\n\"DELTA3=d21-p40-p16-d16-4u\"\n\"DELTA4=d21-0.5*p40-p16-d16-4u-p21-de\"\n\"acqt0=de\"\n\n#ifdef LABEL_CN\n\"d10=DELTA3+d3+p21+d0*0.5-p8*0.5\"\n\"d9=DELTA3+d3+p21+d0*0.5-p8*0.5\"\n\"in10=in0*0.5\"\n\"in9=in0*0.5\"\n#endif\n\n# ifdef OFFRES_PRESAT\n \"TAU=d1-d11-60u-d12*2-d13-d12-50u-p21-2*p16-2*d16-12u\"\n# else\n \"TAU=d1-d11-d12-50u-p21-2*p16-2*d16-12u\"\n# endif \/*OFFRES_PRESAT*\/\n\n\n;\"spoff23=bf1*(cnst19\/1000000)-o1\"\n;\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\"spoff23=0\" ; for amides on-resonance (recommended)\n\"spoff24=0\"\n\n\n\"l0=1\" ; loop counter for shifting 1H 180 pulse between echo\/anti-echoes\n\n\n1 ze \n d11 \n2 d11 \n\n 4u UNBLKGRAD\n p16:gp3\n d16\n 4u BLKGRAD\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n TAU cw:f1 ph1\n d13 do:f1\n d12 pl1:f1\n 30u fq=0:f1\n# else\n TAU\n# endif \/*OFFRES_PRESAT*\/\n\n3 d12 pl3:f3\n 50u UNBLKGRAD\n\n ; purge Nz\n (p21 ph1):f3\n 4u\n p16:gp0\n d16\n\n ; begin main sequence\n if \"l0 %2 == 1\"\n {\n ;(lalign (p39:sp23 ph10) (d2 p21 ph11):f3 ) \n (p39:sp23 ph10) (d2 p21 ph11):f3\n }\n else\n {\n ;(lalign (p39:sp23 ph10) (d2 p21 ph21):f3 ) \n (p39:sp23 ph10) (d2 p21 ph21):f3\n }\n\n DELTA1\n 4u\n p16:gp1\n d16\n (center (p40:sp24 ph1) (p22 ph12):f3 )\n 4u\n p16:gp1\n d16\n\n\n if \"l0 %2 == 1\"\n {\n#ifdef LABEL_CN\n (ralign (p40:sp24 ph16 DELTA3) (DELTA2 p21 ph13 d0 p21 ph1 d3 DELTA3):f3 (p8:sp13 ph1 d10):f2 )\n#else\n (ralign (p40:sp24 ph16) (DELTA2 p21 ph13 d0 p21 ph1 d3):f3 )\n DELTA3\n#endif \/*LABEL_CN*\/\n }\n else\n {\n#ifdef LABEL_CN\n (DELTA3 p40:sp24 ph16) (DELTA3 d3 p21 ph23 d0 p21 ph1 DELTA2):f3 (d9 p8:sp13 ph1):f2\n#else\n DELTA3\n (p40:sp24 ph16) (d3 p21 ph23 d0 p21 ph1 DELTA2):f3 \n#endif \/*LABEL_CN*\/\n }\n 4u\n p16:gp2\n d16\n (center (p40:sp24 ph1) (p22 ph1):f3 )\n 4u\n p16:gp2\n d16\n DELTA4 BLKGRAD\n (p21 ph14):f3\n\n go=2 ph31 \n#ifdef LABEL_CN\n d11 mc #0 to 2 \n F1EA(iu0 & ip13*2 & ip14*2, id0 & id10 & id9 & ip10*2 & ip31*2)\n#else\n d11 mc #0 to 2 \n F1EA(iu0 & ip13*2 & ip14*2, id0 & ip10*2 & ip31*2)\n#endif \/*LABEL_CN*\/\n\nexit \n \nph1=0 \nph10=0\nph11=2 0 3 1 \nph21=2 0 1 3\nph12=0 \n#ifdef DQ\nph13=1 3 2 0\nph23=1 3 0 2\nph14=3\n#else \/* ZQ *\/\nph13=1 3 0 2\nph23=1 3 2 0\nph14=1\n#endif\nph16=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph31=0 2 3 1 2 0 1 3\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB decoupling (low power)\n;sp23: f1 channel - shaped pulse 120 degree \n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n; (or Q5.1000 (90o) (2.0ms at 600.13 MHz) )\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) = in0\/2-p21*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(4J)NH\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_90.1000: 0.514\n; Pc9_4_120.1000: 0.529\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/ SW(N) = 2 * DW(N)\n;nd0: 1\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: Echo-AntiEcho\n\n\n;use gradient ratio:\tgp 0 : gp 1 : gp 2\n;\t\t\t-16 : 11 : 7\n\n\n;for z-only gradients:\n;gpz0: -16%\n;gpz1: 11%\n;gpz2: 7%\n;gpz3: -23%\n\n;use gradient files: \n;gpnam0: SMSQ10.100\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n\n\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"a35312b079137209ed3dc1ddf0ebac8f6ed04bcd","subject":"tidy up QQ_R2.cw","message":"tidy up QQ_R2.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"QQ_R2.cw","new_file":"QQ_R2.cw","new_contents":"\/* 1H QQ relaxation measurement in methyl groups\nbased on 2016 Yuwen sequence\n\n Assumes that sample is specifically 13CH3 labeled\n\n 1H: O1 on methyls (0.8 ppm)\n pwh = p1 1H pw90 @ power level pl1 highest power\n\n 13C: O2 centre at 20 ppm \n pwc = p2 13C pw90 @ power level pl2 highest power\n power level pl21 is used for 13C decoupling.\n*\/\n\nprosol relations=\n\n#include \n#include \n#include \n\n\/***********************\/\n\/* Define pulses *\/\n\/***********************\/\ndefine pulse dly_pg1 \/* Messerle purge pulse *\/\n \"dly_pg1=2m\"\ndefine pulse dly_pg2 \/* Messerle purge pulse *\/\n \"dly_pg2=3.4m\"\ndefine pulse pwh\n \"pwh=p1\" \/* 1H hard pulse at power level p1 (tpwr) *\/\ndefine pulse pwc\n \"pwc=p3\" \/* 13C pulse at power level pl2 (dhpwr) *\/\n\n\/************************\/\n\/* Define delays *\/\n\/************************\/\n\"in0=inf2\/2\"\n\"d11=30m\"\n\n\/************************\/\n\/* Define f1180 *\/\n\/************************\/\n \"d0=larger((in0)\/2 - 2.0*pwh, 2e-7)\"\n\ndefine delay taua\n \"taua=d3\" \/* d3 ~ 1.8-2ms ~ 1.0s\/(4*125.3)\" ~ 1 \/ 4J(CH) *\/\ndefine delay taub\n \"taub=d4\" \/* d4 = 1\/4JCH exactly *\/ \n\n\n\"acqt0=0\" \/* select 'DIGIMOD = baseopt' to execute *\/\n\naqseq 312\n\n1 ze\n\n2 d11 do:f2\n\n 20u pl1:f1 pl2:f2\n\n\n\/******************\/\n\/* Messerle purge *\/\n\/******************\/\n 20u pl11:f1\n (dly_pg1 ph26):f1\n 20u\n (dly_pg2 ph27):f1\n\n \n; off-resonance presat\n30u fq=cnst10(bf hz):f1\n30u pl9:f1\nd1 cw:f1 ph26\n4u do:f1\n30u fq=0:f1\n20u pl1:f1\n\n\n\/****************************************\/\n\/* Destroy 13C equlibrium magnetization *\/\n\/****************************************\/\n (pwc ph26):f2\n\n 20u UNBLKGRAD\n\n 2u\n p50:gp0\n d16\n\n\/***********************\/\n\/* Create TQ coherence *\/\n\/***********************\/\n\n (pwh ph1):f1\n\n 2u\n p51:gp1\n d16\n\n \"DELTA = taua - 2u - p51 - d16 - pwh*2.0\/PI\"\n DELTA\n\n (center (pwh*2 ph1):f1 (pwc*2 ph26):f2)\n\n 2u\n p51:gp1\n d16\n\n \"DELTA = taua - 2u - p51 - d16\"\n DELTA\n\n (pwc ph3):f2\n\n 2u\n p52:gp2\n d16\n\n \"DELTA = taub - 2u - p52 - d16\"\n DELTA\n\n (center (pwh*2 ph1):f1 (pwc*2 ph26):f2)\n\n 2u\n p52:gp2\n d16\n\n \"DELTA = taub - 2u - p52 - d16\"\n DELTA\n\n ;(pwc ph26):f2\n\n\/*************\/\n\/* Hahn echo *\/\n\/*************\/\n (pwh ph1):f1\n\n ;2u\n ;p58:gp8*0\n ;d16\n vd*0.5\n\n (center (pwh ph29 pwh*2 ph26 pwh ph29):f1 (pwc*2 ph2):f2 )\n\n ;2u\n ;p58:gp8\n ;d16\n vd*0.5\n\n (pwh ph26):f1\n ;(pwc ph3):f2\n\n 2u\n p53:gp3\n d16\n\n \"DELTA = taub - 2u - p53 - d16\"\n DELTA\n\n\/********\/\n\/* HMQC *\/\n\/********\/\n (pwc*2 ph26):f2\n\n d0\n (pwh ph29 pwh*2 ph26 pwh ph29):f1\n d0\n\n 2u\n p53:gp3\n d16\n\n \"DELTA = taub - 2u - p53 - d16\"\n DELTA\n\n (pwc ph4):f2\n\n \"DELTA = pwc*2.0\"\n DELTA\n\n (pwh ph27):f1\n\n 2u\n p54:gp4\n d16\n\n\/****************************************************************\/\n\/* C->H back transfer, use wtg_flg for better water suppression *\/\n\/****************************************************************\/\n 20u pl1:f1\n \n (pwh ph26):f1\n\n 2u\n p57:gp7\n d16\n \"DELTA = taua - 2u - p57 - d16 - p10 - 1u - larger(pwh,pwc) - pwh*2.0\/PI\"\n DELTA\n (p10:sp10 ph28):f1\n 1u pl1:f1\n (center (pwh*2 ph26):f1 (pwc*2 ph27):f2 )\n 1u\n (p10:sp10 ph28):f1\n \"DELTA = taua - p57 - d16 - p10 - 1u - larger(pwh,pwc) - 2*pwc - 8u\"\n DELTA\n p57:gp7\n d16 \n\n 4u BLKGRAD\n\n (pwc ph26):f2\n (pwc ph5):f2\n\n 4u pl21:f2 \/* lower power for 13C decoupling *\/\n\n\/********************************\/\n\/* Signal detection and looping *\/\n\/********************************\/\n go=2 ph31 cpds2:f2\n d11 do:f2 mc #0 to 2\n F1I(ip1, 7, ip3, 3)\n F1QF(ivd)\n F2PH(ip4, id0); & ip31*2)\n; F1QF(calclc(l1,1))\n; F2PH(calph(ph4,-90), caldel(d0,+in0) & calph(ph31,+180))\n\n\nHaltAcqu, 1m\nexit\n\nph0=1\n;ph1=(6) 0 1 2 3 4 5\nph1=(7) 0\nph2=0 2\nph3=(3) 0\nph4=0\nph5=0 2\nph26=0\nph27=1\nph28=2\nph29=3\nph31=0 2\n\n;pl1 : tpwr - power level for pwh\n;pl2 : dhpwr - power level for 13C pulse pwc (p2)\n;pl9 : tsatpwr - power level for presat\n;pl11 : tpwrmess - power level for Messerle purge\n;pl21 : dpwr - power level for 13C decoupling cpd2\n;p10 : 1000usec water flip-back\n;sp10 : water flip-back (on H2O)\n;spw14 : power level for eburp1 pulse\n;spnam14: eburp1 pulse on water\n;p1 : pwh\n;p3 : pwc\n;p14 : eburp1 pulse width, typically 7000u\n;p50 : gradient pulse 50 [1000 usec]\n;p51 : gradient pulse 51 [400 usec]\n;p52 : gradient pulse 52 [200 usec]\n;p53 : gradient pulse 53 [300 usec]\n;p54 : gradient pulse 54 [500 usec]\n;p55 : gradient pulse 55 [300 usec]\n;p56 : gradient pulse 56 [500 usec]\n;p57 : gradient pulse 57 [700 usec]\n;pcpd2 : 13C pulse width for 13C decoupling\n;d1 : Repetition delay D1\n;d3 : taua ~1\/(4*JCH) ~1.8-2ms\n;d4 : taub - set to 1\/4JHC = 2.0 ms\n;d11 : delay for disk i\/o, 30ms\n;d16 : gradient recovery delay, 200us\n;cpd2 : 13C decoupling during t2 according to program defined by cpdprg2\n;cpdprg2 : 13C decoupling during t2\n;cnst10: water frequency for presat\n;l1 : counter for the ncyc_cp values for cpmg\n;l2 : actual value of ncyc_cp\n;inf1 : 1\/SW(X) = 2*DW(X)\n;in0 : 1\/(2*SW(x))=DW(X)\n;nd0 : 2\n;ns : 1*n\n;FnMODE : States-TPPI, TPPI, States\n\n;for z-only gradients:\n;gpz0: 20%\n;gpz1: 25%\n;gpz2: 20%\n;gpz3: -25%\n;gpz4: 50%\n;gpz5: -40%\n;gpz6: -75%\n;gpz7: -80%\n\n;use gradient files:\n;gpnam0: SMSQ10.32\n;gpnam1: SMSQ10.32\n;gpnam2: SMSQ10.32\n;gpnam3: SMSQ10.32\n;gpnam4: SMSQ10.32\n;gpnam5: SMSQ10.32\n;gpnam6: SMSQ10.32\n;gpnam7: SMSQ10.32\n\n","old_contents":"\/* 1H QQ relaxation measurement in methyl groups\nbased on 2016 Yuwen sequence\n\n Assumes that sample is specifically 13CH3 labeled\n\n 1H: O1 on methyls (0.8 ppm)\n pwh = p1 1H pw90 @ power level pl1 highest power\n\n 13C: O2 centre at 20 ppm \n pwc = p2 13C pw90 @ power level pl2 highest power\n power level pl21 is used for 13C decoupling.\n*\/\n\nprosol relations=\n\n#include \n#include \n#include \n\n\/***********************\/\n\/* Define pulses *\/\n\/***********************\/\ndefine pulse dly_pg1 \/* Messerle purge pulse *\/\n \"dly_pg1=2m\"\ndefine pulse dly_pg2 \/* Messerle purge pulse *\/\n \"dly_pg2=3.4m\"\ndefine pulse pwh\n \"pwh=p1\" \/* 1H hard pulse at power level p1 (tpwr) *\/\ndefine pulse pwc\n \"pwc=p3\" \/* 13C pulse at power level pl2 (dhpwr) *\/\n\n\/************************\/\n\/* Define delays *\/\n\/************************\/\n\"in0=inf2\/2\"\n\"d11=30m\"\n\n\/************************\/\n\/* Define f1180 *\/\n\/************************\/\n \"d0=larger((in0)\/2 - 2.0*pwh, 2e-7)\"\n\ndefine delay taua\n \"taua=d3\" \/* d3 ~ 1.8-2ms ~ 1.0s\/(4*125.3)\" ~ 1 \/ 4J(CH) *\/\ndefine delay taub\n \"taub=d4\" \/* d4 = 1\/4JCH exactly *\/ \n\n\n\"acqt0=0\" \/* select 'DIGIMOD = baseopt' to execute *\/\n\naqseq 312\n\n1 ze\n\n2 d11 do:f2\n\n 20u pl1:f1 pl2:f2\n\n\n\/******************\/\n\/* Messerle purge *\/\n\/******************\/\n 20u pl11:f1\n (dly_pg1 ph26):f1\n 20u\n (dly_pg2 ph27):f1\n\n \n; off-resonance presat\n30u fq=cnst10(bf hz):f1\n30u pl9:f1\nd1 cw:f1 ph26\n4u do:f1\n30u fq=0:f1\n20u pl1:f1\n\n\n\/****************************************\/\n\/* Destroy 13C equlibrium magnetization *\/\n\/****************************************\/\n (pwc ph26):f2\n\n 20u UNBLKGRAD\n\n 2u\n p50:gp0\n d16\n\n\/***********************\/\n\/* Create TQ coherence *\/\n\/***********************\/\n\n (pwh ph1):f1\n\n 2u\n p51:gp1\n d16\n\n \"DELTA = taua - 2u - p51 - d16 - pwh*2.0\/PI\"\n DELTA\n\n (center (pwh*2 ph1):f1 (pwc*2 ph26):f2)\n\n 2u\n p51:gp1\n d16\n\n \"DELTA = taua - 2u - p51 - d16\"\n DELTA\n\n (pwc ph3):f2\n\n 2u\n p52:gp2\n d16\n\n \"DELTA = taub - 2u - p52 - d16\"\n DELTA\n\n (center (pwh*2 ph1):f1 (pwc*2 ph26):f2)\n\n 2u\n p52:gp2\n d16\n\n \"DELTA = taub - 2u - p52 - d16\"\n DELTA\n\n ;(pwc ph26):f2\n\n\/*************\/\n\/* Hahn echo *\/\n\/*************\/\n (pwh ph1):f1\n\n ;2u\n ;p58:gp8*0\n ;d16\n vd*0.5\n\n (center (pwh ph29 pwh*2 ph26 pwh ph29):f1 (pwc*2 ph2):f2 )\n\n ;2u\n ;p58:gp8\n ;d16\n vd*0.5\n\n (pwh ph26):f1\n ;(pwc ph3):f2\n\n 2u\n p53:gp3\n d16\n\n \"DELTA = taub - 2u - p53 - d16\"\n DELTA\n\n\/********\/\n\/* HMQC *\/\n\/********\/\n (pwc*2 ph26):f2\n\n d0\n (pwh ph29 pwh*2 ph26 pwh ph29):f1\n d0\n\n 2u\n p53:gp3\n d16\n\n \"DELTA = taub - 2u - p53 - d16\"\n DELTA\n\n (pwc ph4):f2\n\n \"DELTA = pwc*2.0\"\n DELTA\n\n (pwh ph27):f1\n\n 2u\n p54:gp4\n d16\n\n\/****************************************************************\/\n\/* C->H back transfer, use wtg_flg for better water suppression *\/\n\/****************************************************************\/\n 20u pl1:f1\n \n (pwh ph26):f1\n\n 2u\n p57:gp7\n d16\n \"DELTA = taua - 2u - p57 - d16 - p10 - 1u - larger(pwh,pwc) - pwh*2.0\/PI\"\n DELTA\n (p10:sp10 ph28):f1\n 1u pl1:f1\n (center (pwh*2 ph26):f1 (pwc*2 ph27):f2 )\n 1u\n (p10:sp10 ph28):f1\n \"DELTA = taua - p57 - d16 - p10 - 1u - larger(pwh,pwc) - 2*pwc - 8u\"\n DELTA\n p57:gp7\n d16 \n\n 4u BLKGRAD\n\n (pwc ph26):f2\n (pwc ph5):f2\n\n 4u pl21:f2 \/* lower power for 13C decoupling *\/\n\n\/********************************\/\n\/* Signal detection and looping *\/\n\/********************************\/\n go=2 ph31 cpds2:f2\n d11 do:f2 mc #0 to 2\n F1I(ip1, 7, ip3, 3)\n F1QF(ivd)\n F2PH(ip4, id0); & ip31*2)\n; F1QF(calclc(l1,1))\n; F2PH(calph(ph4,-90), caldel(d0,+in0) & calph(ph31,+180))\n\n\nHaltAcqu, 1m\nexit\n\nph0=1\n;ph1=(6) 0 1 2 3 4 5\nph1=(7) 0\nph2=0 2\nph3=(3) 0\nph4=0\nph5=0 2\nph26=0\nph27=1\nph28=2\nph29=3\nph31=0 2\n\n;pl1 : tpwr - power level for pwh\n;pl2 : dhpwr - power level for 13C pulse pwc (p2)\n;pl9 : tsatpwr - power level for presat\n;pl11 : tpwrmess - power level for Messerle purge\n;pl21 : dpwr - power level for 13C decoupling cpd2\n;p10 : 1000usec water flip-back\n;sp10 : water flip-back (on H2O)\n;spw14 : power level for eburp1 pulse\n;spnam14: eburp1 pulse on water\n;p1 : pwh\n;p3 : pwc\n;p14 : eburp1 pulse width, typically 7000u\n;p50 : gradient pulse 50 [1000 usec]\n;p51 : gradient pulse 51 [400 usec]\n;p52 : gradient pulse 52 [600 usec]\n;p53 : gradient pulse 53 [300 usec]\n;p54 : gradient pulse 54 [500 usec]\n;p55 : gradient pulse 55 [300 usec]\n;p56 : gradient pulse 56 [500 usec]\n;p57 : gradient pulse 57 [800 usec]\n;pcpd2 : 13C pulse width for 13C decoupling\n;d1 : Repetition delay D1\n;d3 : taua ~1\/(4*JCH) ~1.8-2ms\n;d4 : taub - set to 1\/4JHC = 2.0 ms\n;d11 : delay for disk i\/o, 30ms\n;d16 : gradient recovery delay, 200us\n;cpd2 : 13C decoupling during t2 according to program defined by cpdprg2\n;cpdprg2 : 13C decoupling during t2\n;cnst10: water frequency for presat\n;l1 : counter for the ncyc_cp values for cpmg\n;l2 : actual value of ncyc_cp\n;inf1 : 1\/SW(X) = 2*DW(X)\n;in0 : 1\/(2*SW(x))=DW(X)\n;nd0 : 2\n;ns : 6*n\n;FnMODE : States-TPPI, TPPI, States\n\n;for z-only gradients:\n;gpz0: 20%\n;gpz1: 25%\n;gpz2: 30%\n;gpz3: -25%\n;gpz4: 50%\n;gpz5: -40%\n;gpz6: -75%\n;gpz7: -80%\n\n;use gradient files:\n;gpnam0: SMSQ10.32\n;gpnam1: SMSQ10.32\n;gpnam2: SMSQ10.32\n;gpnam3: SMSQ10.32\n;gpnam4: SMSQ10.32\n;gpnam5: SMSQ10.32\n;gpnam6: SMSQ10.32\n;gpnam7: SMSQ10.32\n\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"991d4f0f9b104434732a3a588fec25ed8166cb82","subject":"Update page.cw","message":"Update page.cw\n\nadding new keywords and arguments","repos":"sadican\/cabukWeb","old_file":"page.cw","new_file":"page.cw","new_contents":"### this is a comment\n### keywords:\n# textbox\n# button\n# btn-group\n# btn-toolbar\n# radio\n# dropdown\n# alert\n# list\n# navbar\n# well\n# panel\n# \n\n### parameters:\n# id :: unique id of object\n# name :: unique name of object\n# class :: css class name\n# isRequired :: true, false (default)\n# inputSize :: length of input (default = 128)\n# orientation :: vertical, horizontal (default), justified\n# \n","old_contents":"# this is a comment\n# keywords:\n# textbox\n# button\n# radio\n# dropdown\n#\n# parameters:\n# id\n# name\n# css\n# isRequired\n# inputSize\n","returncode":0,"stderr":"","license":"apache-2.0","lang":"Redcode"} {"commit":"a7ce43de3a15400c7374746ec0c10b1276130741","subject":"Corrected and tested sfhmqcf2gpph_1HT2.2.cw sequence","message":"Corrected and tested sfhmqcf2gpph_1HT2.2.cw sequence\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"sfhmqcf2gpph_1HT2.2.cw","new_file":"sfhmqcf2gpph_1HT2.2.cw","new_contents":";SOFAST-HMQC for methyl 1H T2 measurement\n;with L2 filter\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf2\"\n\"d0=in0\/2-1.2732*p3\"\n\ndefine delay XI1\ndefine delay XI2\n\"TAU=d1-d11-20u-d12-50u-p3-d13-p16-d16\"\n\"DELTA1=d2-cnst39*p39\"\n\"DELTA2=d2-d12-4u-de\"\n\"XI1=d2*0.25-p40*0.5-p19-d19\"\n\"XI2=d2*0.25-p3-p40*0.5-p19-d19\"\n\ndefine delay vdmin\n\"vdmin=4*(p1+p3*2+4u+p17+d17)+2*p40\"\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\n\"acqt0=de\"\nbaseopt_echo\n\naqseq 312\n\n1 ze \n vdmin\n d11 pl12:f2\n2 d11 do:f2\n\n 20u\n \"d3=d2*0.25-p40-p19-d19+d0*0.5\"\n \"d20=vd\/4-p3*2\"\n \"d21=vd\/4-p3*2-p17-d17-0.5*p40\"\n \"d22=vd\/4-p3*2-p17-d17-0.5*p40\"\n \"d23=vd\/4-p3*2\"\n\n ; relaxation period\n ;\"TAU=d1-d11-20u-d12-50u-p3-d13-p16-d16\"\n TAU \n d12 pl1:f1 pl2:f2\n 50u UNBLKGRAD\n\n (p3 ph1):f2 ; crush eq'm 13C magnetisation\n d13\n p16:gp1\n d16\n\n ; start main sequence\n (p39:sp23 ph10):f1 ; INEPT\n ;\"DELTA1=d2-p39*cnst39\"\n DELTA1\n\n (p3 ph11):f2\n p19:gp3\n d19\n ;\"XI1=d2*0.25-p40*0.5-p19-d19\"\n XI1\n (center (p40:sp24 ph1):f1 (p3 ph1 p4 ph2 p3 ph1):f2 )\n p19:gp3\n d19\n ;\"XI2=d2*0.25-p3-p40*0.5-p19-d19\"\n ;\"d3=d2*0.25-p40-p19-d19+d0*0.5\"\n ;\"d20=vd\/4-p3*2\"\n (lalign (d3 p40:sp24 ph14):f1 (XI2 p3 ph12 d0 p3 ph13 d20):f2 )\n (p3 ph1):f2\n (p4 ph2):f2\n (p3 ph1):f2\n ;\"d21=vd\/4-p3*2-0.5*p40-p17-d17\"\n d21\n p17:gp4\n d17\n (p40:sp24 ph1):f1\n p17:gp4\n d17\n ;\"d22=vd\/4-p3*2-p17-d17-0.5*p40\"\n d22\n (p3 ph1):f2\n (p4 ph2):f2\n (p3 ph1):f2\n ;\"d23=vd\/4-p3*2\"\n d23\n\n ; back-transfer\n d12 pl12:f2\n 4u BLKGRAD\n DELTA2\n\n ; acquisition\n go=2 ph31 cpd2:f2 \n\n d11 do:f2 mc #0 to 2\n F1QF(ivd)\n F2PH(ip13, id0)\n\n ; repeat whole experiment\n lo to 2 times l0\n 4u do:f2\n 4u BLKGRAD\nexit \n \nph1= 0\nph2= 1 \nph10=0\nph11=0 2\nph12=1 1 3 3\nph13=0 0 0 0 2 2 2 2\nph14=(3) {{0}*8}^1^2\nph29=0\nph31=(6) {{{0 3 0 3}^2}^2^4}\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;sp23: f1 channel - shaped pulse 120 degree\n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p17: gradient pulse [100 usec]\n;p19: gradient pulse [50 usec]\n;p22 : f3 channel - 180 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n; (or Q5.1000 (90o) (2.0ms at 600.13 MHz) )\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d3 : 1\/(8J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;d17: shorter delay for gradient recovery [100 usec]\n;d19: short delay for gradient recovery [100 usec]\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;cnst19: H(Me) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;l0: number of repeats for entire experiment\n;NS: 8 * n, 24 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz3: -40%\n;gpz4: 11%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SINE.10\n;gpnam4: SINE.10\n ;preprocessor-flags-start\n;SINGLEDWELL: for initial sampling delay of one dwell-time with \n;\t option -DSINGLEDWELL (eda: ZGOPTNS)\n;OFFRES_PRESAT: for off-resonance presaturation, set cnst21=o1(water)\n;\t option -DOFFRES_PRESAT (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n;$Id: hmqcphpr,v 1.4 2007\/04\/11 13:34:30 ber Exp $\n","old_contents":";SOFAST-HMQC for methyl 1H T2 measurement\n;with L2 filter\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf2\"\n\"d0=in0\/2-1.2732*p3\"\n\ndefine delay XI1\ndefine delay XI2\n\"TAU=d1-d11-20u-d12-50u-p3-d13-p16-d16\"\n\"DELTA1=d2-cnst39*p39\"\n\"DELTA2=d2-d12-4u-de\"\n\"XI1=d2*0.25-p40*0.5-p19-d19\"\n\"XI2=d2*0.25-p3-p40*0.5-p19-d19\"\n\ndefine delay vdmin\n\"vdmin=4*(p1+p3+4u+p17+d17)+2*p40\"\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\n\"acqt0=de\"\nbaseopt_echo\n\naqseq 312\n\n1 ze \n vdmin\n d11 pl12:f2\n2 d11 do:f2\n\n 20u\n \"d3=d2*0.25-p40-p19-d19+d0*0.5\"\n \"d20=vd\/4-p3-p17-d17\"\n \"d21=vd\/4-p3-0.5*p40\"\n \"d22=vd\/4-p3-p17-d17-0.5*p40\"\n \"d23=vd\/4-p3\"\n\n ; relaxation period\n ;\"TAU=d1-d11-20u-d12-50u-p3-d13-p16-d16\"\n TAU \n d12 pl1:f1 pl2:f2\n 50u UNBLKGRAD\n\n (p3 ph1):f2 ; crush eq'm 13C magnetisation\n d13\n p16:gp1\n d16\n\n ; start main sequence\n (p39:sp23 ph1):f1 ; INEPT\n ;\"DELTA1=d2-p39*cnst39\"\n DELTA1\n\n (p3 ph11):f2\n p19:gp3\n d19\n ;\"XI1=d2*0.25-p40*0.5-p19-d19\"\n XI1\n (center (p40:sp24 ph1):f1 (p4 ph1):f2 )\n p19:gp3\n d19\n ;\"XI2=d2*0.25-p3-p40*0.5-p19-d19\"\n ;\"d3=d2*0.25-p40-p19-d19+d0*0.5\"\n ;\"d20=vd\/4-p3-p17-d17\"\n (lalign (d3 p40:sp24 ph14):f1 (XI2 p3 ph12 d0 p3 ph13 d20):f2 )\n p17:gp4\n d17\n (p4 ph1):f2\n ;\"d21=vd\/4-p3-0.5*p40\"\n d21\n (p40:sp24 ph1):f1\n p17:gp4\n d17\n ;\"d22=vd\/4-p3-p17-d17-0.5*p40\"\n d22\n (p4 ph1):f2\n ;\"d23=vd\/4-p3\"\n d23\n\n ; back-transfer\n d12 pl12:f2\n 4u BLKGRAD\n DELTA2\n\n ; acquisition\n go=2 ph31 cpd2:f2 \n\n d11 do:f2 mc #0 to 2\n F1QF(ivd)\n F2PH(ip13, id0)\n\n ; repeat whole experiment\n lo to 2 times l0\n 4u do:f2\n 4u BLKGRAD\nexit \n \n\nph1= 0 \nph2= 1 \nph11=0 2\nph12=1 1 3 3\nph13=0\nph14=0 0 0 0 2 2 2 2\nph29=0\nph31=0 2\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;sp23: f1 channel - shaped pulse 120 degree\n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p17: gradient pulse [100 usec]\n;p19: gradient pulse [50 usec]\n;p22 : f3 channel - 180 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n; (or Q5.1000 (90o) (2.0ms at 600.13 MHz) )\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d3 : 1\/(8J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;d17: shorter delay for gradient recovery [100 usec]\n;d19: short delay for gradient recovery [100 usec]\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;cnst19: H(Me) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;l0: number of repeats for entire experiment\n;NS: 8 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz3: -40%\n;gpz4: 11%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SINE.10\n;gpnam4: SINE.10\n ;preprocessor-flags-start\n;SINGLEDWELL: for initial sampling delay of one dwell-time with \n;\t option -DSINGLEDWELL (eda: ZGOPTNS)\n;OFFRES_PRESAT: for off-resonance presaturation, set cnst21=o1(water)\n;\t option -DOFFRES_PRESAT (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n;$Id: hmqcphpr,v 1.4 2007\/04\/11 13:34:30 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"bc089969791d69f85c70bb67ac5f7c5cea8a71d3","subject":"fixing hsqcfpf3gpphwgia.cw","message":"fixing hsqcfpf3gpphwgia.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hsqcfpf3gpphwgia.cw","new_file":"hsqcfpf3gpphwgia.cw","new_contents":";Modified to use half-dwell initial sampling delay by default (May 2013)\n;\n;With in-phase\/anti-phase element, JK, July 2012\n;Crushing equm 15N magnetisation\n;\n;Without refocusing for 0,0 phase correction\n;Option for either (90,-180) or (180,-360) phase correction\n;Option for carbon decoupling\n;Assumes p8 > p2\n\n;With gradients during t1 to keep water along z\n;With separate shape\/power level for second water pulse in WATERGATE (flip-back)\n;Renamed: hsqcfpf3gpphwg.3 --> hsqcfpf3gpphwg.3.jk (19\/1\/12)\n;\n;hsqcfpf3gpphwg\n;avance-version (07\/06\/20)\n;HSQC\n;2D H-1\/X correlation via double inept transfer\n;phase sensitive\n;with decoupling during acquisition\n;using f3 - channel\n;using flip-back pulse\n;water suppression using watergate sequence\n;similar to fhsqc \n;(use parameterset )\n;\n;G. Bodenhausen & D.J. Ruben, Chem. Phys. Lett. 69, 185 (1980)\n;M. Piotto, V. Saudek & V. Sklenar, J. Biomol. NMR 2, 661 - 666 (1992)\n;V. Sklenar, M. Piotto, R. Leppik & V. Saudek, J. Magn. Reson.,\n; Series A 102, 241 -245 (1993)\n;S. Mori, C. Abeygunawardana, M. O'Neil-Johnson & P.C.M. van Zijl,\n; J. Magn. Reson. B 108, 94-98 (1995)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n \n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\"d11=30m\"\n\"d12=20u\"\n\"d26=1s\/(cnst4*4)\"\n\n\n\"in0=inf1\/4\"\n\n\"DELTA1=d26-p16-d16\"\n\"DELTA2=d26-p19-d16-p11-12u\"\n\"DELTA5=d26-p19-d16-p11-12u-de+0.63662*p1\"\n\n\"DELTA3=d26\/2-p19-d16-10u\"\n\"DELTA4=d26-p19-d16-10u\"\n\n# ifdef SINGLEDWELL\n \"d0=in0-0.5*(10u+0.63622*p21)\"\n# else\n \"d0=in0\/2-0.5*(10u+0.63622*p21)\"\n# endif \/*SINGLEDWELL*\/\n\n\"l0=1\"\n\n\n1 ze \n d11 pl16:f3\n2 d11 do:f3\n\n# ifdef LABEL_CN\n if \"4*d0-24u > p8\"\n {\n d12 \n \"d60=d0-0.25*p8\"\n }\n d12 pl0:f2\n# endif \/*LABEL_CN*\/\n\n d1\n\n3 d12 pl1:f1 pl3:f3\n 50u UNBLKGRAD\n (p21 ph1):f3\n p16:gp1\n d16\n (p21 ph2):f3\n p16:gp1*0.7\n d16*2\n\n (p1 ph1)\n p16:gp2\n d16\n DELTA1\n (center (p2 ph2) (p22 ph6):f3 )\n DELTA1\n p16:gp2\n d16\n (p1 ph2) \n\n 4u ;pl0:f1\n (p11:sp11 ph8:r):f1\t; flipback(-x), -y -> +z\n 4u\n p16:gp3\n d16 pl1:f1\n\n; in-phase\/anti-phase element\n\n if \"l0 %2 == 1\" ; in-phase (refocusing)\n {\n (p21 ph10):f3\n d26*0.5\n (p2 ph5):f1\n 10u\n DELTA3\n p19:gp4\n d16\n (p22 ph1):f3\n 10u\n p19:gp4\n d16\n DELTA3\n (p2 ph5):f1\n d26*0.5\n (p21 ph10):f3\n }\n else ; anti-phase (evolving)\n {\n (p21 ph10):f3\n DELTA4\n 10u\n p19:gp4\n d16\n (p2 ph5):f1\n 2u\n (p22 ph1):f3\n 10u\n p19:gp4\n d16\n DELTA4\n (p2 ph5):f1\n 2u\n (p21 ph11):f3\n }\n\n; end of IPAP element\n\n 10u\n p16:gp5\n d16\n\n# ifdef LABEL_CN\n\n if \"4*d0-24u < p8\"\n { \n (p21 ph3):f3\n 2u\n d0 gron0\n d0 gron0*-1\n 8u groff\n 2u\n d0 gron0\n d0 gron0*-1\n 8u groff\n (p21 ph4):f3\n }\n else\n {\n (p21 ph3):f3\n 2u\n d60 gron0\n d60 gron0*-1\n 8u groff\n (p8:sp13 ph1):f2\n 2u\n d60 gron0\n d60 gron0*-1\n 8u groff\n (p21 ph4):f3\n }\n\n# else\n\n (p21 ph3):f3\n 2u\n d0 gron0\n d0 gron0*-1\n 8u groff\n 2u\n d0 gron0\n d0 gron0*-1\n 8u groff\n (p21 ph4):f3\n\n# endif \/*LABEL_CN*\/\n\n 4u\n p16:gp6\n d16 ;pl0:f1\n (p11:sp1 ph7:r):f1\t; flipdown(-x), z -> y\n 4u\n 4u pl1:f1\n\n (p1 ph1) \n 4u\n p19:gp7\n d16\n DELTA2 ;pl0:f1\n (p11:sp1 ph7:r):f1\t; flipdown(-x), z -> y\n 4u\n 4u pl1:f1\n (center (p2 ph1) (p22 ph1):f3 )\n 4u ;pl0:f1\n (p11:sp11 ph9:r):f1\t; flipback(-x), -y -> z\n 4u\n p19:gp7\n d16\n DELTA5 pl16:f3\n 4u BLKGRAD\n\n go=2 ph31 cpd3:f3\n d11 do:f3 mc #0 to 2 \n\tF1I(iu0, 2)\n\tF1PH(ip3 & ip6, id0)\nexit \n \n\nph1=0\nph2=1\nph3=0 2\nph4=0 0 2 2\nph5=0 0 0 0 2 2 2 2\nph6=0\nph7=2\nph8=2\nph9=2\nph10=0\nph11=1\nph31=0 2 2 0\n\n\n;pl0 : 120dB\n;pl1 : f1 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl16: f3 channel - power level for CPD\/BB decoupling\n;sp1: f1 channel - shaped pulse 90 degree (flip-down)\n;sp11: f1 channel - shaped pulse 90 degree (flip-back)\n;sp13: f2 channel - shaped pulse 180 degree (adiabatic)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p11: f1 channel - 90 degree shaped pulse\n;p16: homospoil\/gradient pulse\n;p19: second homospoil\/gradient pulse\n;p21: f3 channel - 90 degree high power pulse\n;p22: f3 channel - 180 degree high power pulse\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d26 : 1\/(4J)YH\n;cnst4: = J(YH)\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd3: decoupling according to sequence defined by cpdprg3\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz0: 1-2%\n;gpz1: 47%\n;gpz2: 13%\n;gpz3: 31%\n;gpz4: 17%\n;gpz5: 41%\n;gpz6: 47%\n;gpz7: 53%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n;gpnam6: SMSQ10.100\n;gpnam7: SMSQ10.100\n\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with\n; option -DLABEL_CN (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n\n;$Id: hsqcfpf3gpphwg,v 1.6.2.1 2007\/07\/04 13:41:19 ber Exp $\n","old_contents":";Modified to use half-dwell initial sampling delay by default (May 2013)\n;\n;With in-phase\/anti-phase element, JK, July 2012\n;Crushing equm 15N magnetisation\n;\n;Without refocusing for 0,0 phase correction\n;Option for either (90,-180) or (180,-360) phase correction\n;Option for carbon decoupling\n;Assumes p8 > p2\n\n;With gradients during t1 to keep water along z\n;With separate shape\/power level for second water pulse in WATERGATE (flip-back)\n;Renamed: hsqcfpf3gpphwg.3 --> hsqcfpf3gpphwg.3.jk (19\/1\/12)\n;\n;hsqcfpf3gpphwg\n;avance-version (07\/06\/20)\n;HSQC\n;2D H-1\/X correlation via double inept transfer\n;phase sensitive\n;with decoupling during acquisition\n;using f3 - channel\n;using flip-back pulse\n;water suppression using watergate sequence\n;similar to fhsqc \n;(use parameterset )\n;\n;G. Bodenhausen & D.J. Ruben, Chem. Phys. Lett. 69, 185 (1980)\n;M. Piotto, V. Saudek & V. Sklenar, J. Biomol. NMR 2, 661 - 666 (1992)\n;V. Sklenar, M. Piotto, R. Leppik & V. Saudek, J. Magn. Reson.,\n; Series A 102, 241 -245 (1993)\n;S. Mori, C. Abeygunawardana, M. O'Neil-Johnson & P.C.M. van Zijl,\n; J. Magn. Reson. B 108, 94-98 (1995)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n \n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\"d11=30m\"\n\"d12=20u\"\n\"d26=1s\/(cnst4*4)\"\n\n\n\"in0=inf1\/4\"\n\n\"DELTA1=d26-p16-d16\"\n\"DELTA2=d26-p19-d16-p11-12u\"\n\"DELTA5=d26-p19-d16-p11-12u-de+0.63662*p1\"\n\n\"DELTA3=d26\/2-p19-d16-10u\"\n\"DELTA4=d26-p19-d16-10u\"\n\n# ifdef SINGLEDWELL\n \"d0=in0-0.5*(10u+0.63622*p21)\"\n# else\n \"d0=in0\/2-0.5*(10u+0.63622*p21)\"\n# endif \/*SINGLEDWELL*\/\n\n\"l0=1\"\n\n\n1 ze \n d11 pl16:f3\n2 d11 do:f3\n\n# ifdef LABEL_CN\n if \"4*d0-24u > p8\"\n {\n d12 \n \"d60=d0-0.25*p8\"\n }\n d12 pl0:f2\n# endif \/*LABEL_CN*\/\n\n d1\n\n3 d12 pl1:f1 pl3:f3\n 50u UNBLKGRAD\n (p21 ph1):f3\n p16:gp1\n d16\n (p21 ph2):f3\n p16:gp1*0.7\n d16*2\n\n (p1 ph1)\n p16:gp2\n d16\n DELTA1\n (center (p2 ph2) (p22 ph6):f3 )\n DELTA1\n p16:gp2\n d16\n (p1 ph2) \n\n 4u pl0:f1\n (p11:sp11 ph8:r):f1\t; flipback(-x), -y -> +z\n 4u\n p16:gp3\n d16 pl1:f1\n\n; in-phase\/anti-phase element\n\n if \"l0 %2 == 1\" ; in-phase (refocusing)\n {\n (p21 ph10):f3\n d26*0.5\n (p2 ph5):f1\n 10u\n DELTA3\n p19:gp4\n d16\n (p22 ph1):f3\n 10u\n p19:gp4\n d16\n DELTA3\n (p2 ph5):f1\n d26*0.5\n (p21 ph10):f3\n }\n else ; anti-phase (evolving)\n {\n (p21 ph10):f3\n DELTA4\n 10u\n p19:gp4\n d16\n (p2 ph5):f1\n 2u\n (p22 ph1):f3\n 10u\n p19:gp4\n d16\n DELTA4\n (p2 ph5):f1\n 2u\n (p21 ph11):f3\n }\n\n; end of IPAP element\n\n 10u\n p16:gp5\n d16\n\n# ifdef LABEL_CN\n\n if \"4*d0-24u < p8\"\n { \n (p21 ph3):f3\n 2u\n d0 gron0\n d0 gron0*-1\n 8u groff\n 2u\n d0 gron0\n d0 gron0*-1\n 8u groff\n (p21 ph4):f3\n }\n else\n {\n (p21 ph3):f3\n 2u\n d60 gron0\n d60 gron0*-1\n 8u groff\n (p8:sp13 ph1):f2\n 2u\n d60 gron0\n d60 gron0*-1\n 8u groff\n (p21 ph4):f3\n }\n\n# else\n\n (p21 ph3):f3\n 2u\n d0 gron0\n d0 gron0*-1\n 8u groff\n 2u\n d0 gron0\n d0 gron0*-1\n 8u groff\n (p21 ph4):f3\n\n# endif \/*LABEL_CN*\/\n\n 4u\n p16:gp6\n d16 pl0:f1\n (p11:sp1 ph7:r):f1\t; flipdown(-x), z -> y\n 4u\n 4u pl1:f1\n\n (p1 ph1) \n 4u\n p19:gp7\n d16\n DELTA2 pl0:f1\n (p11:sp1 ph7:r):f1\t; flipdown(-x), z -> y\n 4u\n 4u pl1:f1\n (center (p2 ph1) (p22 ph1):f3 )\n 4u pl0:f1\n (p11:sp11 ph9:r):f1\t; flipback(-x), -y -> z\n 4u\n p19:gp7\n d16\n DELTA5 pl16:f3\n 4u BLKGRAD\n\n go=2 ph31 cpd3:f3\n d11 do:f3 mc #0 to 2 \n\tF1I(iu0, 2)\n\tF1PH(ip3 & ip6, id0)\nexit \n \n\nph1=0\nph2=1\nph3=0 2\nph4=0 0 2 2\nph5=0 0 0 0 2 2 2 2\nph6=0\nph7=2\nph8=2\nph9=2\nph10=0\nph11=1\nph31=0 2 2 0\n\n\n;pl0 : 120dB\n;pl1 : f1 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl16: f3 channel - power level for CPD\/BB decoupling\n;sp1: f1 channel - shaped pulse 90 degree (flip-down)\n;sp11: f1 channel - shaped pulse 90 degree (flip-back)\n;sp13: f2 channel - shaped pulse 180 degree (adiabatic)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p11: f1 channel - 90 degree shaped pulse\n;p16: homospoil\/gradient pulse\n;p19: second homospoil\/gradient pulse\n;p21: f3 channel - 90 degree high power pulse\n;p22: f3 channel - 180 degree high power pulse\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d26 : 1\/(4J)YH\n;cnst4: = J(YH)\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd3: decoupling according to sequence defined by cpdprg3\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz0: 1-2%\n;gpz1: 47%\n;gpz2: 13%\n;gpz3: 31%\n;gpz4: 17%\n;gpz5: 41%\n;gpz6: 47%\n;gpz7: 53%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n;gpnam6: SMSQ10.100\n;gpnam7: SMSQ10.100\n\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with\n; option -DLABEL_CN (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n\n;$Id: hsqcfpf3gpphwg,v 1.6.2.1 2007\/07\/04 13:41:19 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"fb4c55fdeae3845fcde685ce825e270cd404d967","subject":"correcting hsqcphpr_1Hcoupled.4.cw","message":"correcting hsqcphpr_1Hcoupled.4.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hsqcphpr_1Hcoupled.4.cw","new_file":"hsqcphpr_1Hcoupled.4.cw","new_contents":"; 13C HSQC with 1H coupling during t1 for measurement of CCR\n; Jan 2017\n;\n; with off-resonance presat\n; ZZ\/crusher periods, clean-up gradient pairs\n; (90,-180) phase correction\n; use baseopt\n;\n;hsqcphpr\n;avance-version (07\/04\/04)\n;HSQC\n;2D H-1\/X correlation via double inept transfer\n;phase sensitive\n;with decoupling during acquisition\n;\n;G. Bodenhausen & D.J. Ruben, Chem. Phys. Lett. 69, 185 (1980)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"d2=p2\"\n\"p4=p3*2\"\n\"p22=p21*2\"\n\"d4=1s\/(cnst2*4)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf2\"\n\"d0=4u\"\n\n\"DELTA=d4-p16-d16-larger(p1,p3)-0.6366*p1\"\n\"DELTA1=d4-p19-d16-p10-p1-4u-0.6366*p1\"\n\"DELTA2=d4-p19-d16-p10-p1-12u\"\n\"acqt0=0\"\n\ndefine delay vdMin\n\"vdMin = 2*p19 + 2*d16\"\n\n; calculate offset for WFB\n\"spoff1=cnst21-o1\"\n\naqseq 312\n\n1 ze\n vdMin\n d11 pl12:f2\n2 d11 do:f2\n3 d12\n\n ; off-resonance presat\n 30u pl9:f1\n 30u fq=cnst21(bf hz):f1\n d1 cw:f1 ph1\n 30u do:f1\n 30u fq=0:f1\n\n ; purge equilibrium 13C\n 30u UNBLKGRAD\n 4u pl1:f1 pl2:f2\n (p3 ph1):f2\n p16:gp0\n d16\n\n ; begin main sequence\n (p1 ph1)\n p16:gp1\n d16\n DELTA\n (center (p2 ph1) (p4 ph1):f2 )\n DELTA\n p16:gp1\n d16\n (p1 ph2)\n\n ; zz purge\n p16:gp2\n d16\n\n ; 13C t1\n (p3 ph11):f2\n d0\n \"TAU = vd*0.5 - p19 - d16\"\n TAU\n p19:gp5\n d16\n (p4 ph1):f2\n 4u\n p19:gp5\n d16\n TAU\n (p3 ph12):f2\n\n ; zz purge\n p16:gp3\n d16\n\n ; final inept\n (p1 ph1)\n p19:gp4\n d16\n DELTA1\n (p10:sp1 ph3):f1\n 4u pl1:f1\n (center (p2 ph1) (p4 ph1):f2 )\n 4u\n (p10:sp1 ph3):f1\n DELTA2\n p19:gp4\n d16\n 4u BLKGRAD\n 4u pl12:f2\n\n go=2 ph31 cpd2:f2\n d11 do:f2 mc #0 to 2\n F1QF(ivd)\n F2PH(ip11, id0)\n\nexit\n\n\nph1=0\nph2=1\nph3=2\nph11=0 2\nph12=0 0 2 2\nph31=0 2 2 0\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p10 : f1 channel - 90 degree selective pulse [1000 usec]\n;sp1 : f1 channel - 90 degree WFB (p10)\n;d0 : incremented delay (2D)\n;d1 : relaxation delay; 1-5 * T1\n;d4 : 1\/(4J)XH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;cnst2: = J(XH)\n;cnst21: off-resonance presaturation frequency (bf hz)\n;inf1: 1\/SW(X) = DW(X)\n;in0: 1\/SW(X) = DW(X)\n;nd0: 1\n;NS: 2 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n;for z-only gradients:\n;gpz0: 46 %\n;gpz1: 13 %\n;gpz2: 17 %\n;gpz3: 33 %\n;gpz4: 29 %\n\n;gradients\n;p16: 1000u\n;p19: 300u\n\n;use gradient files:\n;gpnam0: SMSQ10.100\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SINE.10\n","old_contents":"; 13C HSQC with 1H coupling during t1 for measurement of CCR\n; Jan 2017\n;\n; with off-resonance presat\n; ZZ\/crusher periods, clean-up gradient pairs\n; (90,-180) phase correction\n; use baseopt\n;\n;hsqcphpr\n;avance-version (07\/04\/04)\n;HSQC\n;2D H-1\/X correlation via double inept transfer\n;phase sensitive\n;with decoupling during acquisition\n;\n;G. Bodenhausen & D.J. Ruben, Chem. Phys. Lett. 69, 185 (1980)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"d2=p2\"\n\"p4=p3*2\"\n\"p22=p21*2\"\n\"d4=1s\/(cnst2*4)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf2\"\n\"d0=4u\"\n\n\"DELTA=d4-p16-d16-larger(p1,p3)-0.6366*p1\"\n\"DELTA1=d4-p19-d16-p10-p1-4u-0.6366*p1\"\n\"DELTA2=d4-p19-d16-p10-p1-12u\"\n\"acqt0=0\"\n\n; calculate offset for WFB\n\"spoff1=cnst21-o1\"\n\n\n1 ze\n d11 pl12:f2\n2 d11 do:f2\n3 d12\n\n ; off-resonance presat\n 30u pl9:f1\n 30u fq=cnst21(bf hz):f1\n d1 cw:f1 ph1\n 30u do:f1\n 30u fq=0:f1\n\n ; purge equilibrium 13C\n 30u UNBLKGRAD\n 4u pl1:f1 pl2:f2\n (p3 ph1):f2\n p16:gp0\n d16\n\n ; begin main sequence\n (p1 ph1)\n p16:gp1\n d16\n DELTA\n (center (p2 ph1) (p4 ph1):f2 )\n DELTA\n p16:gp1\n d16\n (p1 ph2)\n\n ; zz purge\n p16:gp2\n d16\n\n ; 13C t1\n (p3 ph11):f2\n d0\n vd*0.5\n p19:gp5\n d16\n (p4 ph1):f2\n 4u\n p19:gp5\n d16\n vd*0.5\n (p3 ph12):f2\n\n ; zz purge\n p16:gp3\n d16\n\n ; final inept\n (p1 ph1)\n p19:gp4\n d16\n DELTA1\n (p10:sp1 ph3):f1\n 4u pl1:f1\n (center (p2 ph1) (p4 ph1):f2 )\n 4u\n (p10:sp1 ph3):f1\n DELTA2\n p19:gp4\n d16\n 4u BLKGRAD\n 4u pl12:f2\n\n go=2 ph31 cpd2:f2\n d11 do:f2 mc #0 to 2\n F1QF(ivd)\n F2PH(ip11, id0)\n\nexit\n\n\nph1=0\nph2=1\nph3=2\nph11=0 2\nph12=0 0 2 2\nph31=0 2 2 0\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p10 : f1 channel - 90 degree selective pulse [1000 usec]\n;sp1 : f1 channel - 90 degree WFB (p10)\n;d0 : incremented delay (2D)\n;d1 : relaxation delay; 1-5 * T1\n;d4 : 1\/(4J)XH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;cnst2: = J(XH)\n;cnst21: off-resonance presaturation frequency (bf hz)\n;inf1: 1\/SW(X) = DW(X)\n;in0: 1\/SW(X) = DW(X)\n;nd0: 1\n;NS: 2 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n;for z-only gradients:\n;gpz0: 46 %\n;gpz1: 13 %\n;gpz2: 17 %\n;gpz3: 33 %\n;gpz4: 29 %\n\n;gradients\n;p16: 1000u\n;p19: 300u\n\n;use gradient files:\n;gpnam0: SMSQ10.100\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SINE.10\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"ab24520a15c014e9136bcf8457726aa79bd037c0","subject":"testing and correcting hsqct2etf3gpsi3d.cw","message":"testing and correcting hsqct2etf3gpsi3d.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hsqct2etf3gpsi3d.cw","new_file":"hsqct2etf3gpsi3d.cw","new_contents":";tested on topspin 3.5pl6 - interleaving doesn't work!\n;Clean-up gradient pairs added in SE block, bipolar gradients during t1\n;Delays adjusted for zero first-order phase correction\n;\n;hsqct2etf3gpsi3d\n;avance-version (07\/04\/04)\n;3D H-1\/X correlation via double inept transfer\n; using sensitivity improvement\n;for measuring N-15 T2 relaxation times\n;phase sensitive using Echo\/Antiecho-TPPI gradient selection\n;with decoupling during acquisition\n;using f3 - channel\n;using flip-back pulse\n;as pseudo3D\n;(use parameterset HSQCT2ETF3GPSI3D)\n;\n;$CLASS=HighRes\n;$DIM=3D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\"d11=30m\"\n\"d12=20u\"\n\"d24=1s\/(cnst4*cnst11)\"\n\"d25=1s\/(cnst4*cnst12)\"\n\"d26=1s\/(cnst4*4)\"\n\n\"d21=450u\"\n\ndefine delay loopduration\n\"loopduration=(p30*16+d21*32)\"\n\n\t\t\n\"d10=10u\"\n\n\"in10=inf2\/4\"\n\n\"DELTA2=p16+d16+8u+d12+de-0.6366*p1\"\n\"DELTA3=d21-p2\/2\"\n\"DELTA4=d25-p16-d16\"\n\"DELTA5=d24-p16-d16-4u\"\n\"DELTA6=d26-p16-d16-4u\"\n\n# ifdef LABEL_CN\n\"DELTA1=d25-p16-d16-larger(p2,p8)-d10*2-p21*4\/3.1415\"\n\"spoff13=bf2*((cnst21+cnst22)\/2000000)-o2\"\n# else\n\"DELTA1=d25-p16-d16-p2-d10*2-p21*4\/3.1415\"\n# endif \/*LABEL_CN*\/\n\n\n\"spoff1=0\"\n\n\naqseq 312\n\n\n1 ze\n loopduration\n d11 pl16:f3 ;st0\n2 6m \n3 3m\n4 d11 do:f3\n 4u BLKGRAD\n\n ; purge 1H magnetisation\n 4u pl12:f1\n 2mp ph1\n 3mp ph2\n 4u pl1:f1\n\n d1\n\n 100u UNBLKGRAD\n (p1 ph1)\n d26 pl3:f3\n (center (p2 ph1) (p22 ph1):f3 )\n d26 \n (p1 ph2)\n\n 4u pl0:f1\n (p11:sp11 ph1:r):f1\t\t; flipback(+x), +y -> +z\n 4u\n\n p16:gp1\n d16 pl1:f1\n\n (p21 ph3):f3\n d25 \n (center (p2 ph1) (p22 ph6):f3 )\t; water -> -z\n d25 pl23:f3\n\n6 d21\n (p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6):f3\n DELTA3\n (p2 ph1)\t\t\t\t; water -> +z\n DELTA3\n (p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6):f3\n d21*2\n (p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6):f3\n DELTA3\n (p2 ph8)\t\t\t\t; water -> -z\n DELTA3\n (p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6):f3\n d21\n lo to 6 times c\n\n p16:gp2*-1*EA\n d16\n DELTA4 pl3:f3\n (p22 ph6):f3\n\n 2u\n d10 gron0\n d10 gron0*-1\n 8u groff \n\n# ifdef LABEL_CN\n (center (p2 ph7) (p8:sp13 ph1):f2 )\t; water -> +z\n# else\n (p2 ph7)\n# endif \/*LABEL_CN*\/\n\n 2u\n d10 gron0\n d10 gron0*-1\n 8u groff \n\n p16:gp2*EA\n d16\n DELTA1\n\n (center (p1 ph1) (p21 ph4):f3 )\t; water -> -y\n 4u\n p16:gp4\n d16\n DELTA5\n (center (p2 ph1) (p22 ph1):f3 )\t; water -> +y\n DELTA5\n 4u\n p16:gp4\n d16\n (center (p1 ph2) (p21 ph5):f3 )\t; water -- +y\n 4u\n p16:gp5\n d16\n DELTA6\n (center (p2 ph1) (p22 ph1):f3 )\t; water -> -y\n DELTA6\n 4u\n p16:gp5\n d16\n (p1 ph1)\t\t\t\t; water -> -z\n DELTA2\n (p2 ph1)\t\t\t\t; water -> +z\n 4u\n p16:gp3\n d16\n d12 pl16:f3\n 4u BLKGRAD\n\n go=4 ph31 cpd3:f3\n d11 do:f3 mc #0 to 4\n F1QF(ivc)\n F2EA(igrad EA & ip5*2 & rpp3 rpp4 rpp5 rpp6 rpp7 rpp31, id10 & ip3*2 & ip6*2 & ip31*2)\n\n; BROKEN INTERLEAVING (?)\n; goscnp ph31 cpd3:f3\n\n; 3m do:f3\n; 3m st ivc\n; lo to 3 times nbl\n\n; 3m ipp3 ipp4 ipp5 ipp6 ipp7 ipp31\n; lo to 4 times ns\n\n; d1 mc #0 to 4\n; F1QF()\n; F2EA(igrad EA & ip5*2 & rpp3 rpp4 rpp5 rpp6 rpp7 rpp31, id10 & ip3*2 & ip6*2 & ip31*2)\n d31\nexit\n \n\nph0=0 \nph1=0 \nph2=1\nph3=0 2 \nph4=0 0 2 2\nph5=3 3 1 1\nph6=0 0 0 0 2 2 2 2\nph7=0 0 2 2\nph8=2\nph31=0 2 2 0\n \n\n;pl0 : 120dB\n;pl1 : f1 channel - power level for pulse (default)\n;pl12: f1 channel - 10 kHz purge pulse\n;pl3 : f3 channel - power level for pulse (default)\n;pl16: f3 channel - power level for CPD\/BB decoupling\n;pl23: f3 channel - power level for TOCSY-spinlock\n;sp1 : f1 channel - shaped pulse 90 degree\n;sp11: f1 channel - shaped pulse 90 degree water flip-back\n;sp13: f2 channel - shaped pulse 180 degree (Ca and C=O, adiabatic)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p11: f1 channel - 90 degree shaped pulse\n;p16: homospoil\/gradient pulse\n;p21: f3 channel - 90 degree high power pulse\n;p22: f3 channel - 180 degree high power pulse\n;p30: f3 channel - 180 degree pulse at pl23\n;d1 : relaxation delay; 1-5 * T1\n;d10 : incremented delay [3 usec]\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21: echo delay [450 usec]\n;d24: 1\/(4J)YH for YH\n; 1\/(8J)YH for all multiplicities\n;d25: 1\/(4J)YH for YH\n; 1\/(8J)YH for all multiplicities\n;d26: 1\/(4J(YH))\n;d31: length of single cpmg loop\n;cnst4: = J(YH)\n;cnst11: for multiplicity selection = 4 for NH, 8 for all multiplicities\n;cnst12: for multiplicity selection = 4 for NH, 8 for all multiplicities\n;cnst21: CO chemical shift (offset, in ppm)\n;cnst22: Calpha chemical shift (offset, in ppm)\n;vc : variable loop-coounter for T2 delay, taken from vc-list\n;inf2: 1\/SW(X) = 2 * DW(X)\n;in10: 1\/(2 * SW(X)) = DW(X)\n;nd10: 2\n;NS: 2 * n\n;DS: >= 16\n;td1: number of delays in vc-list\n;td2: number of experiments in F2\n;NBL: = td1\n;FnMODE: QF in F1\n;FnMODE: echo-antiecho in F2\n;cpd3: decoupling according to sequence defined by cpdprg3\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz0: 1-2%\n;gpz1: 30%\n;gpz2: 80%\n;gpz3: 16.2%\n;gpz4: 7%\n;gpz5: -5%\n\n;use gradient files: \n;gpnam1: SINE.100\n;gpnam2: SINE.100\n;gpnam3: SINE.100\n;gpnam4: SINE.100\n;gpnam5: SINE.100\n\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with \n; option -DLABEL_CN (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n\n;$Id: hsqct2etf3gpsi3d,v 1.5 2007\/04\/11 13:34:30 ber Exp $\n","old_contents":";Clean-up gradient pairs added in SE block, bipolar gradients during t1\n;Delays adjusted for zero first-order phase correction\n;\n;hsqct2etf3gpsi3d\n;avance-version (07\/04\/04)\n;3D H-1\/X correlation via double inept transfer\n; using sensitivity improvement\n;for measuring N-15 T2 relaxation times\n;phase sensitive using Echo\/Antiecho-TPPI gradient selection\n;with decoupling during acquisition\n;using f3 - channel\n;using flip-back pulse\n;as pseudo3D\n;(use parameterset HSQCT2ETF3GPSI3D)\n;\n;$CLASS=HighRes\n;$DIM=3D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\"d11=30m\"\n\"d12=20u\"\n\"d24=1s\/(cnst4*cnst11)\"\n\"d25=1s\/(cnst4*cnst12)\"\n\"d26=1s\/(cnst4*4)\"\n\n\"d21=450u\"\n\n\"d31=(p30*16+d21*32)\"\n\n\t\t\n\"d10=10u\"\n\n\"in10=inf2\/4\"\n\n\"DELTA2=p16+d16+8u+d12+de-0.6366*p1\"\n\"DELTA3=d21-p2\/2\"\n\"DELTA4=d25-p16-d16\"\n\"DELTA5=d24-p16-d16-4u\"\n\"DELTA6=d26-p16-d16-4u\"\n\n# ifdef LABEL_CN\n\"DELTA1=d25-p16-d16-larger(p2,p8)-d10*2-p21*4\/3.1415\"\n\"spoff13=bf2*((cnst21+cnst22)\/2000000)-o2\"\n# else\n\"DELTA1=d25-p16-d16-p2-d10*2-p21*4\/3.1415\"\n# endif \/*LABEL_CN*\/\n\n\n\"spoff1=0\"\n\n\naqseq 312\n\n\n1 ze\n d11 pl16:f3 st0\n2 6m do:f3 \n3 3m\n4 d1\n\n (p1 ph1)\n d26 pl3:f3\n (center (p2 ph1) (p22 ph1):f3 )\n d26 UNBLKGRAD\n (p1 ph2)\n\n 4u pl0:f1\n (p11:sp11 ph1:r):f1\t\t; flipback(+x), +y -> +z\n 4u\n p16:gp1\n d16 pl1:f1\n\n (p21 ph3):f3\n d25 \n (center (p2 ph1) (p22 ph6):f3 )\t; water -> -z\n d25 pl23:f3\n\n6 d21\n (p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6):f3\n DELTA3\n (p2 ph1)\t\t\t\t; water -> +z\n DELTA3\n (p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6):f3\n d21*2\n (p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6):f3\n DELTA3\n (p2 ph8)\t\t\t\t; water -> -z\n DELTA3\n (p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6):f3\n d21\n lo to 6 times c\n\n p16:gp2*-1*EA\n d16\n DELTA4 pl3:f3\n (p22 ph6):f3\n\n 2u\n d10 gron0\n d10 gron0*-1\n 8u groff \n\n# ifdef LABEL_CN\n (center (p2 ph7) (p8:sp13 ph1):f2 )\t; water -> +z\n# else\n (p2 ph7)\n# endif \/*LABEL_CN*\/\n\n 2u\n d10 gron0\n d10 gron0*-1\n 8u groff \n\n p16:gp2*EA\n d16\n DELTA1\n\n (center (p1 ph1) (p21 ph4):f3 )\t; water -> -y\n 4u\n p16:gp4\n d16\n DELTA5\n (center (p2 ph1) (p22 ph1):f3 )\t; water -> +y\n DELTA5\n 4u\n p16:gp4\n d16\n (center (p1 ph2) (p21 ph5):f3 )\t; water -- +y\n 4u\n p16:gp5\n d16\n DELTA6\n (center (p2 ph1) (p22 ph1):f3 )\t; water -> -y\n DELTA6\n 4u\n p16:gp5\n d16\n (p1 ph1)\t\t\t\t; water -> -z\n DELTA2\n (p2 ph1)\t\t\t\t; water -> +z\n 4u\n p16:gp3\n d16\n d12 pl16:f3\n 4u BLKGRAD\n goscnp ph31 cpd3:f3\n\n 3m do:f3\n 3m st ivc\n lo to 3 times nbl\n\n 3m ipp3 ipp4 ipp5 ipp6 ipp7 ipp31\n lo to 4 times ns\n\n d1 mc #0 to 4\n F1QF()\n F2EA(igrad EA & ip5*2 & rpp3 rpp4 rpp5 rpp6 rpp7 rpp31, id10 & ip3*2 & ip6*2 & ip31*2)\n d31\nexit\n \n\nph0=0 \nph1=0 \nph2=1\nph3=0 2 \nph4=0 0 2 2\nph5=3 3 1 1\nph6=0 0 0 0 2 2 2 2\nph7=0 0 2 2\nph8=2\nph31=0 2 2 0\n \n\n;pl0 : 120dB\n;pl1 : f1 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl16: f3 channel - power level for CPD\/BB decoupling\n;pl23: f3 channel - power level for TOCSY-spinlock\n;sp1 : f1 channel - shaped pulse 90 degree\n;sp13: f2 channel - shaped pulse 180 degree (Ca and C=O, adiabatic)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p11: f1 channel - 90 degree shaped pulse\n;p16: homospoil\/gradient pulse\n;p21: f3 channel - 90 degree high power pulse\n;p22: f3 channel - 180 degree high power pulse\n;p30: f3 channel - 180 degree pulse at pl23\n;d1 : relaxation delay; 1-5 * T1\n;d10 : incremented delay [3 usec]\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21: echo delay [450 usec]\n;d24: 1\/(4J)YH for YH\n; 1\/(8J)YH for all multiplicities\n;d25: 1\/(4J)YH for YH\n; 1\/(8J)YH for all multiplicities\n;d26: 1\/(4J(YH))\n;d31: length of single cpmg loop\n;cnst4: = J(YH)\n;cnst11: for multiplicity selection = 4 for NH, 8 for all multiplicities\n;cnst12: for multiplicity selection = 4 for NH, 8 for all multiplicities\n;cnst21: CO chemical shift (offset, in ppm)\n;cnst22: Calpha chemical shift (offset, in ppm)\n;vc : variable loop-coounter for T2 delay, taken from vc-list\n;inf2: 1\/SW(X) = 2 * DW(X)\n;in10: 1\/(2 * SW(X)) = DW(X)\n;nd10: 2\n;NS: 2 * n\n;DS: >= 16\n;td1: number of delays in vc-list\n;td2: number of experiments in F2\n;NBL: = td1\n;FnMODE: QF in F1\n;FnMODE: echo-antiecho in F2\n;cpd3: decoupling according to sequence defined by cpdprg3\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz0: 1-2%\n;gpz1: 30%\n;gpz2: 80%\n;gpz3: 16.2%\n;gpz4: 7%\n;gpz5: -5%\n\n;use gradient files: \n;gpnam1: SINE.100\n;gpnam2: SINE.100\n;gpnam3: SINE.100\n;gpnam4: SINE.100\n;gpnam5: SINE.100\n\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with \n; option -DLABEL_CN (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n\n;$Id: hsqct2etf3gpsi3d,v 1.5 2007\/04\/11 13:34:30 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"0fc6bc4194b21ab0d0084efc19ac925c6f1d9208","subject":"adding baseopt to sofast NUWS","message":"adding baseopt to sofast NUWS\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"sfhmqcf3gpph.nuws.cw","new_file":"sfhmqcf3gpph.nuws.cw","new_contents":";sfhmqcf3gpph.nuws.cw\n;1H,15N SOFAST HMQC\n;with apodisation-weighted sampling\n;with exorcycle on 1H 180\n;phase sensitive\n;with decoupling during acquisition\n;\n;set sampling schedule via vclist:\n; total number of scans = ns * c\n; add one to first point of vclist to allow for dummy scans\n;\n;modified Chris Waudby 10\/10\/16\n;\n;P.Schanda and B. Brutscher, J. Am. Chem. Soc. 127, 8014 (2005)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\ndefine loopcounter myCounter\n\"myCounter=0\"\n\n\"d11=30m\"\n\"d12=20u\"\n\"d21=1s\/(cnst4*2)\"\n\n\n\"in0=inf1\"\n\n\"d0=in0\/2-p21*4\/3.1415\"\n\n\n\"DELTA1=d21-p16-d16-p39*cnst39\"\n\"DELTA2=p39*cnst39-de-4u\"\n\"acqt0=de\"\n\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\n\n1 ze\n d11 pl26:f3\n2 d1 do:f3\n d12 pl3:f3\n 50u UNBLKGRAD\n\n p16:gp2\n d16\n\n (p39:sp23 ph1):f1\n p16:gp1\n d16\n\n# ifdef LABEL_CN\n (center (p40:sp24 ph2):f1 (p8:sp13 ph1):f2 (DELTA1 p21 ph3 d0 p21 ph4 DELTA1):f3 )\n# else\n (center (p40:sp24 ph2):f1 (DELTA1 p21 ph3 d0 p21 ph4 DELTA1):f3 )\n# endif \/*LABEL_CN*\/\n\n\n DELTA2\n p16:gp1\n d16 pl26:f3\n 4u BLKGRAD\n go=2 ph31 cpd3:f3\n\n if \"myCounter==1\" goto 10\n zd\n \"myCounter=1\"\n10 4u\n\n ; repeat acquisition block according to schedule in vclist\n lo to 2 times c\n 3m ivc\n\n d1 do:f3 mc #0 to 2\n F1PH(ip3, id0)\nexit\n\n\nph1=0\nph2=0 0 0 0 \nph3=0 2\nph4=0 0 2 2\nph31=0 2 2 0 \n\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB decoupling (low power)\n;sp13: f2 channel - shaped pulse 180 degree (adiabatic)\n;sp23: f1 channel - shaped pulse 120 degree\n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n; (or Q5.1000 (90o) (2.0ms at 600.13 MHz) )\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) = in0\/2-p21*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(2J)NH\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n; Q5.1000: -0.07\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/ SW(N) = 2 * DW(N)\n;nd0: 1\n;NS: 4 * n\n;DS: 16\n;aq: <= 50 msec\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEC\n;cpd3: decoupling according to sequence defined by cpdprg3: garp4.p62\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n; use pulse of >= 350 usec\n\n\n;use gradient ratio:\tgp 1 : gp 2\n;\t\t\t 11 : 7\n\n\n;for z-only gradients:\n;gpz1: 11%\n;gpz2: 7%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with\n; option -DLABEL_CN (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n;$Id: sfhmqcf3gpph,v 1.1.2.8 2009\/11\/18 11:19:58 ber Exp $\n","old_contents":";sfhmqcf3gpph.nuws.cw\n;1H,15N SOFAST HMQC\n;with apodisation-weighted sampling\n;with exorcycle on 1H 180\n;phase sensitive\n;with decoupling during acquisition\n;\n;set sampling schedule via vclist:\n; total number of scans = ns * c\n; add one to first point of vclist to allow for dummy scans\n;\n;modified Chris Waudby 10\/10\/16\n;\n;P.Schanda and B. Brutscher, J. Am. Chem. Soc. 127, 8014 (2005)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\ndefine loopcounter myCounter\n\"myCounter=0\"\n\n\"d11=30m\"\n\"d12=20u\"\n\"d21=1s\/(cnst4*2)\"\n\n\n\"in0=inf1\"\n\n\"d0=in0\/2-p21*4\/3.1415\"\n\n\n\"DELTA1=d21-p16-d16-p39*cnst39\"\n\"DELTA2=p39*cnst39-de-4u\"\n\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\n\n1 ze\n d11 pl26:f3\n2 d1 do:f3\n3 d12 pl3:f3\n 50u UNBLKGRAD\n\n p16:gp2\n d16\n\n (p39:sp23 ph1):f1\n p16:gp1\n d16\n\n# ifdef LABEL_CN\n (center (p40:sp24 ph2):f1 (p8:sp13 ph1):f2 (DELTA1 p21 ph3 d0 p21 ph4 DELTA1):f3 )\n# else\n (center (p40:sp24 ph2):f1 (DELTA1 p21 ph3 d0 p21 ph4 DELTA1):f3 )\n# endif \/*LABEL_CN*\/\n\n\n DELTA2\n p16:gp1\n d16 pl26:f3\n 4u BLKGRAD\n go=2 ph31 cpd3:f3\n\n if \"myCounter==1\" goto 10\n zd\n \"myCounter=1\"\n10 4u\n\n ; repeat acquisition block according to schedule in vclist\n lo to 2 times c\n 3m ivc\n\n d1 do:f3 mc #0 to 2\n F1PH(ip3, id0)\nexit\n\n\nph1=0\nph2=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph3=0 2\nph4=0 0 2 2\nph31=0 2 2 0 2 0 0 2\n\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB decoupling (low power)\n;sp13: f2 channel - shaped pulse 180 degree (adiabatic)\n;sp23: f1 channel - shaped pulse 120 degree\n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n; (or Q5.1000 (90o) (2.0ms at 600.13 MHz) )\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) = in0\/2-p21*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(2J)NH\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n; Q5.1000: -0.07\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/ SW(N) = 2 * DW(N)\n;nd0: 1\n;NS: 4 * n\n;DS: 16\n;aq: <= 50 msec\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEC\n;cpd3: decoupling according to sequence defined by cpdprg3: garp4.p62\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n; use pulse of >= 350 usec\n\n\n;use gradient ratio:\tgp 1 : gp 2\n;\t\t\t 11 : 7\n\n\n;for z-only gradients:\n;gpz1: 11%\n;gpz2: 7%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with\n; option -DLABEL_CN (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n;$Id: sfhmqcf3gpph,v 1.1.2.8 2009\/11\/18 11:19:58 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"8fccf1f7686f7266532f2d0ebadf850864e476e6","subject":"add offres presat to hzdqc.cw","message":"add offres presat to hzdqc.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hzdqc.cw","new_file":"hzdqc.cw","new_contents":";H(Z\/D)QC\n;for 13C, same processing as SFHZDQC\n;run as pseudo-3D (td1 = 2), add and subtract to obtain Z\/D components\n;TODO check which is Z and D!\n;\n;Added option for off-resonance presat (e.g. to suppress urea signal), 21\/6\/15\n;\n;With option for 1D (first row)\n;\n;sfhmqcf2gpph\n;avance-version (09\/11\/18)\n;SOFAST HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;P.Schanda and B. Brutscher, J. Am. Chem. Soc. 127, 8014 (2005)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d21=1s\/(cnst4*2)\"\n\n\"p2=p1*2\"\n\n\"in0=inf2\"\n\n\"d0=in0\/2-p3*4\/3.1415\"\n\n\n\"DELTA1=d21-1m-p16-d16-p1*0.6366\"\n\"DELTA2=1m+p1*0.6366-de-4u\"\n\"DELTA3=DELTA1-p2*0.5\"\n\"acqt0=de\"\n\n\n\"td1=2\"\n\"l0=1\"\n\naqseq 312\n\n\n\n1 ze \n d11 pl12:f2\n2 10m do:f2\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n# endif \/*OFFRES_PRESAT*\/\n\n d12 pl9:f1\n d1 cw:f1 ph29\n 20u do:f1\n 30u fq=0:f1\n\n d12 pl1:f1 pl2:f2\n 50u UNBLKGRAD\n\n ; purge equilibrium magnetisation\n (p3 ph1):f2\n p16:gp2\n d16\n\n ; begin main sequence\n (p1 ph11):f1\n 1m\n p16:gp1\n d16\n\n if \"l0 %2 == 1\"\n {\n (lalign (DELTA3 p2 ph13) (DELTA1 p3 ph12 d0 p3 ph1 DELTA1):f2 )\n }\n else\n {\n (ralign (p2 ph13 DELTA3 ) (DELTA1 p3 ph12 d0 p3 ph1 DELTA1):f2 )\n }\n\n DELTA2\n p16:gp1\n d16 pl12:f2\n 4u BLKGRAD\n\n go=2 ph31 cpd2:f2 \n 10m do:f2 mc #0 to 2 \n F1QF(ip12)\n F2EA(rp12 & iu0, id0)\n\nexit \n \n\nph1=0 \nph2=0 \nph11=0 \nph12=0 2 \nph13=0 0 1 1 2 2 3 3\nph29=0\nph31=0 2 2 0\n\n\n;pl3 : f2 channel - power level for pulse (default)\n;pl12: f2 channel - power level for CPD\/BB decoupling (low power)\n;sp23: f1 channel - shaped pulse 120 degree \n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p16: homospoil\/gradient pulse [1 msec]\n;p3: f2 channel - 90 degree high power pulse\n;p1: f1 channel - 90 degree\n;p2: f1 channel - 180 degree \n;d0 : incremented delay (2D) = in0\/2-p3*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(2J)CH\n;cnst4: = J(CH)\n;inf1: 1\/SW(C) = 2 * DW(C)\n;in0: 1\/ SW(C) = 2 * DW(C)\n;nd0: 1\n;NS: 2 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEC\n;cpd3: decoupling according to sequence defined by cpdprg3: garp4.p62\n\n\n;use gradient ratio:\tgp 1 : gp 2\n;\t\t\t 11 : 7\n\n\n;for z-only gradients:\n;gpz1: 11%\n;gpz2: 7%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n","old_contents":";H(Z\/D)QC\n;for 13C, same processing as SFHZDQC\n;run as pseudo-3D (td1 = 2), add and subtract to obtain Z\/D components\n;TODO check which is Z and D!\n;\n;Added option for off-resonance presat (e.g. to suppress urea signal), 21\/6\/15\n;\n;With option for 1D (first row)\n;\n;sfhmqcf2gpph\n;avance-version (09\/11\/18)\n;SOFAST HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;P.Schanda and B. Brutscher, J. Am. Chem. Soc. 127, 8014 (2005)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d21=1s\/(cnst4*2)\"\n\n\"p2=p1*2\"\n\n\"in0=inf2\"\n\n\"d0=in0\/2-p3*4\/3.1415\"\n\n\n\"DELTA1=d21-1m-p16-d16-p1*0.6366\"\n\"DELTA2=1m+p1*0.6366-de-4u\"\n\"DELTA3=DELTA1-p2*0.5\"\n\"acqt0=de\"\n\n\n\"td1=2\"\n\"l0=1\"\n\naqseq 312\n\n\n\n1 ze \n d11 pl12:f2\n2 10m do:f2\n\n d1\n\n d12 pl2:f2\n 50u UNBLKGRAD\n\n ; purge equilibrium magnetisation\n (p3 ph1):f2\n p16:gp2\n d16\n\n ; begin main sequence\n (p1 ph11):f1\n 1m\n p16:gp1\n d16\n\n if \"l0 %2 == 1\"\n {\n (lalign (DELTA3 p2 ph13) (DELTA1 p3 ph12 d0 p3 ph1 DELTA1):f2 )\n }\n else\n {\n (ralign (p2 ph13 DELTA3 ) (DELTA1 p3 ph12 d0 p3 ph1 DELTA1):f2 )\n }\n\n DELTA2\n p16:gp1\n d16 pl12:f2\n 4u BLKGRAD\n\n go=2 ph31 cpd2:f2 \n 10m do:f2 mc #0 to 2 \n F1QF(ip12)\n F2EA(rp12 & iu0, id0)\n\nexit \n \n\nph1=0 \nph2=0 \nph11=0 \nph12=0 2 \nph13=0 0 1 1 2 2 3 3\nph31=0 2 2 0\n\n\n;pl3 : f2 channel - power level for pulse (default)\n;pl12: f2 channel - power level for CPD\/BB decoupling (low power)\n;sp23: f1 channel - shaped pulse 120 degree \n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p16: homospoil\/gradient pulse [1 msec]\n;p3: f2 channel - 90 degree high power pulse\n;p1: f1 channel - 90 degree\n;p2: f1 channel - 180 degree \n;d0 : incremented delay (2D) = in0\/2-p3*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(2J)CH\n;cnst4: = J(CH)\n;inf1: 1\/SW(C) = 2 * DW(C)\n;in0: 1\/ SW(C) = 2 * DW(C)\n;nd0: 1\n;NS: 2 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEC\n;cpd3: decoupling according to sequence defined by cpdprg3: garp4.p62\n\n\n;use gradient ratio:\tgp 1 : gp 2\n;\t\t\t 11 : 7\n\n\n;for z-only gradients:\n;gpz1: 11%\n;gpz2: 7%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"9c8b484734c2a1e22f274d49e959c39e71dcf569","subject":"updating wlogsy documentation","message":"updating wlogsy documentation\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"wlogsy.cw","new_file":"wlogsy.cw","new_contents":";Water-LOGSY sequence for ligand-screening\n;Water inversion using e-PHOGSY element with water-selective ReBURP pulse\n;Suppression of auto-relaxed signals via phase-cycling of ReBURP pulse\n; and 180deg pulse during mixing time\n;Gradients during mixing time to prevent radiation damping\n;Water returned to z at end of sequence\n;Water suppression using excitation sculpting with gradients\n;Full EXORCYCLE on soft 180--hard 180 pulse pairs in water-DPFGSE element\n;With spin-lock period for suppression of receptor signals\n;John K, Jan 2012\n\n;C. Dalvit & U. Hommel, J. Magn. Reson. Ser. B 109, 334-338 (1995)\n;C. Dalvit et al, J. Biomol. NMR 18, 65-68 (2000)\n;C. Dalvit et al, J. Biomol. NMR 21, 349-359 (2001)\n\n;T.-L. Hwang & A.J. Shaka, J. Magn. Reson. Ser. A 112 275-279 (1995)\n;\n;$CLASS=HighRes\n;$DIM=1D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"d18=0\"\t\t; comment out to allow manual setting of d18\n\n\"TAU=0.5*(d8-p2-p16-d16-100u)\"\n\n\"TAU1=de+0.63662*p1+50u\"\n\n\"l0=1\"\n\n\"p29=d29\"\n\n1 ze\n2 d11\n d12 pl1:f1 BLKGRAD\n d1\n 50u UNBLKGRAD\n\n; e-PHOGSY\n\n (p1 ph1):f1\n p19:gp1\n d16 pl0:f1\n d18\n (p32:sp22 ph2:r):f1\n d18\n p19:gp1\n d16 pl1:f1\n (p1 ph3):f1\n\n; Mixing time\n\n p16:gp2\n d16\n TAU gron0\n 50u groff\n (p2 ph1):f1\n 10u\n TAU gron0*-1\n 40u groff\n\n; Spin-lock\n\n (p1 ph10):f1\n 4u pl10:f1\n (p29 ph11):f1\n 4u pl1:f1\n (p1 ph12):f1\n p16:gp5\n d16\n\n; Water flipback\/down\n\n d12 pl0:f1\n if \"l0%2 == 1\"\n {\n (p11:sp1 ph4:r):f1\t\t; flipback (phase +x), -z -> y\n }\n else\n {\n (p11:sp21 ph14:r):f1\t; flipdown (phase -x), +z -> y\n }\n 4u iu0\n d12 pl1:f1\n\n; water-DPFGSE\n\n (p1 ph5):f1\n \n 50u\n p16:gp3\n d16 pl0:f1\n (p12:sp11 ph6:r):f1\t\t; 180deg flipdown\n d12 pl1:f1\n (p2 ph7):f1\n p16:gp3\n d16 \n\n TAU1\n\n p16:gp4\n d16 pl0:f1\n (p12:sp11 ph8:r):f1\t\t; 180deg flipdown\n d12 pl1:f1\n (p2 ph9):f1\n p16:gp4\n d16\n\n go=2 ph31\n d11 mc #0 to 2 F0(zd)\n d13 BLKGRAD\n\nexit\n\n\nph1= 0\nph2= 0 1 2 3\nph3= 0\nph4= 0 2 0 2\t; 90 deg flipback (0 _ 0 _)\nph14=0 2 0 2\t; 90 deg flipdown (_ 2 _ 2)\nph5= 0\n\nph6= 0 0 0 0 2 2 2 2 0 0 0 0 2 2 2 2\n 1 1 1 1 3 3 3 3 1 1 1 1 3 3 3 3\nph7= 2 2 2 2 0 0 0 0 2 2 2 2 0 0 0 0\n 3 3 3 3 1 1 1 1 3 3 3 3 1 1 1 1\n\nph8= 0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2 \n 0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\n 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3\n 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3\nph9= 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 \n 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0\n 3 3 3 3 3 3 3 3 1 1 1 1 1 1 1 1\n 3 3 3 3 3 3 3 3 1 1 1 1 1 1 1 1\n\nph10=1\nph11=0\nph12=3\n\nph31=0 2 0 2 0 2 0 2 0 2 0 2 0 2 0 2\n 2 0 2 0 2 0 2 0 2 0 2 0 2 0 2 0\n 2 0 2 0 2 0 2 0 2 0 2 0 2 0 2 0\n 0 2 0 2 0 2 0 2 0 2 0 2 0 2 0 2\n \n \n\n\n;pl0 : 120dB\n;pl1 : f1 channel - power level for pulse (default)\n;pl10 : f1 channel - power level for spin-lock\n;sp1 : f1 channel - shaped pulse 90 degree [Eburp flipback]\n;sp11 : f1 channel - shaped pulse 180 degree [Eburp flipdown]\n;sp21 : f1 channel - shaped pulse 90 degree [flipdown]\n;sp22 : f1 channel - shaped pulse 180 degree [e-PHOGSY]\n;spnam1 : Eburp.1000\n;spnam11 : Squa100.1000\n;spnam21 : Eburp.1000\n;spnam22 : Reburp.1000\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p11: f1 channel - 90 degree shaped pulse (Eburp.1000) [4 msec]\n;p12: f1 channel - 180 degree shaped pulse (Squa100.1000) [2 msec]\n;p32: f1 channel - 180 degree shaped pulse (Reburp.1000) [5-25 msec]\n;p16: homospoil\/gradient pulse\t\t\t [1 msec]\n;p19: gradient pulse in e-PHOGSY\t\t [1 msec]\n;d1 : relaxation delay; 1-5 * T1\t\t [2-5 sec]\n;d8 : mixing time\t\t\t\t [1-2 sec]\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery [200 usec]\n;d18: delay for attenuation of receptor resonances at water shift\n;d29: spin-lock time\t\t\t\t [20-200 msec]\n;NS: 16 * n, total number of scans: NS * TD0\n;DS: 8\n\n\n;for z-only gradients:\n;gpz0: 2%\n;gpz1: 17%\n;gpz2: 43%\n;gpz3: 31%\n;gpz4: 13%\n;gpz5: 37%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n\n","old_contents":";Water-LOGSY sequence for ligand-screening\n;Water inversion using e-PHOGSY element with water-selective ReBURP pulse\n;Suppression of auto-relaxed signals via phase-cycling of ReBURP pulse\n; and 180deg pulse during mixing time\n;Gradients during mixing time to prevent radiation damping\n;Water returned to z at end of sequence\n;Water suppression using excitation sculpting with gradients\n;Full EXORCYCLE on soft 180--hard 180 pulse pairs in water-DPFGSE element\n;With spin-lock period for suppression of receptor signals\n;John K, Jan 2012\n\n;C. Dalvit & U. Hommel, J. Magn. Reson. Ser. B 109, 334-338 (1995)\n;C. Dalvit et al, J. Biomol. NMR 18, 65-68 (2000)\n;C. Dalvit et al, J. Biomol. NMR 21, 349-359 (2001)\n\n;T.-L. Hwang & A.J. Shaka, J. Magn. Reson. Ser. A 112 275-279 (1995)\n;\n;$CLASS=HighRes\n;$DIM=1D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"d18=0\"\t\t; comment out to allow manual setting of d18\n\n\"TAU=0.5*(d8-p2-p16-d16-100u)\"\n\n\"TAU1=de+0.63662*p1+50u\"\n\n\"l0=1\"\n\n\"p29=d29\"\n\n1 ze\n2 d11\n d12 pl1:f1 BLKGRAD\n d1\n 50u UNBLKGRAD\n\n; e-PHOGSY\n\n (p1 ph1):f1\n p19:gp1\n d16 pl0:f1\n d18\n (p32:sp22 ph2:r):f1\n d18\n p19:gp1\n d16 pl1:f1\n (p1 ph3):f1\n\n; Mixing time\n\n p16:gp2\n d16\n TAU gron0\n 50u groff\n (p2 ph1):f1\n 10u\n TAU gron0*-1\n 40u groff\n\n; Spin-lock\n\n (p1 ph10):f1\n 4u pl10:f1\n (p29 ph11):f1\n 4u pl1:f1\n (p1 ph12):f1\n p16:gp5\n d16\n\n; Water flipback\/down\n\n d12 pl0:f1\n if \"l0%2 == 1\"\n {\n (p11:sp1 ph4:r):f1\t\t; flipback (phase +x), -z -> y\n }\n else\n {\n (p11:sp21 ph14:r):f1\t; flipdown (phase -x), +z -> y\n }\n 4u iu0\n d12 pl1:f1\n\n; water-DPFGSE\n\n (p1 ph5):f1\n \n 50u\n p16:gp3\n d16 pl0:f1\n (p12:sp11 ph6:r):f1\t\t; 180deg flipdown\n d12 pl1:f1\n (p2 ph7):f1\n p16:gp3\n d16 \n\n TAU1\n\n p16:gp4\n d16 pl0:f1\n (p12:sp11 ph8:r):f1\t\t; 180deg flipdown\n d12 pl1:f1\n (p2 ph9):f1\n p16:gp4\n d16\n\n go=2 ph31\n d11 mc #0 to 2 F0(zd)\n d13 BLKGRAD\n\nexit\n\n\nph1= 0\nph2= 0 1 2 3\nph3= 0\nph4= 0 2 0 2\t; 90 deg flipback (0 _ 0 _)\nph14=0 2 0 2\t; 90 deg flipdown (_ 2 _ 2)\nph5= 0\n\nph6= 0 0 0 0 2 2 2 2 0 0 0 0 2 2 2 2\n 1 1 1 1 3 3 3 3 1 1 1 1 3 3 3 3\nph7= 2 2 2 2 0 0 0 0 2 2 2 2 0 0 0 0\n 3 3 3 3 1 1 1 1 3 3 3 3 1 1 1 1\n\nph8= 0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2 \n 0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\n 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3\n 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3\nph9= 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 \n 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0\n 3 3 3 3 3 3 3 3 1 1 1 1 1 1 1 1\n 3 3 3 3 3 3 3 3 1 1 1 1 1 1 1 1\n\nph10=1\nph11=0\nph12=3\n\nph31=0 2 0 2 0 2 0 2 0 2 0 2 0 2 0 2\n 2 0 2 0 2 0 2 0 2 0 2 0 2 0 2 0\n 2 0 2 0 2 0 2 0 2 0 2 0 2 0 2 0\n 0 2 0 2 0 2 0 2 0 2 0 2 0 2 0 2\n \n \n\n\n;pl0 : 120dB\n;pl1 : f1 channel - power level for pulse (default)\n;pl10 : f1 channel - power level for spin-lock\n;sp1 : f1 channel - shaped pulse 90 degree [flipback]\n;sp11 : f1 channel - shaped pulse 180 degree [flipdown]\n;sp21 : f1 channel - shaped pulse 90 degree [flipdown]\n;sp22 : f1 channel - shaped pulse 180 degree [e-PHOGSY]\n;spnam1 : Sinc.1000\n;spnam11 : Squa100.1000\n;spnam21 : Sinc.1000\n;spnam22 : Reburp.1000\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p11: f1 channel - 90 degree shaped pulse (ESnob.1000) [4 msec]\n;p12: f1 channel - 180 degree shaped pulse (Squa100.1000) [2 msec]\n;p32: f1 channel - 180 degree shaped pulse (Reburp.1000) [5-25 msec]\n;p16: homospoil\/gradient pulse\t\t\t [1 msec]\n;p19: gradient pulse in e-PHOGSY\t\t [1 msec]\n;d1 : relaxation delay; 1-5 * T1\t\t [2-5 sec]\n;d8 : mixing time\t\t\t\t [1-2 sec]\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery [200 usec]\n;d18: delay for attenuation of receptor resonances at water shift\n;d29: spin-lock time\t\t\t\t [20-200 msec]\n;NS: 16 * n, total number of scans: NS * TD0\n;DS: 8\n\n\n;for z-only gradients:\n;gpz0: 2%\n;gpz1: 17%\n;gpz2: 43%\n;gpz3: 31%\n;gpz4: 13%\n;gpz5: 37%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"da4de73aa72781396e9e7265a89bfdc40ec45928","subject":"tidying methyl CCR sequences","message":"tidying methyl CCR sequences\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hmqcgpphpr_HHdipCC.cw","new_file":"hmqcgpphpr_HHdipCC.cw","new_contents":"","old_contents":"; For extraction of methyl order parameters by measurement of\n; intra-methyl proton-proton dipolar cross-correlated relaxation rates.\n; Lit. Tugarinov, Sprangers & Kay, JACS 129, 1743-1750 (2007)\n;\n; Use DOUBLE_QUANTUM flag to record DQ build-up experiment\n; Otherwise, sequence measures decay of 1H SQ magnetisation \n\n; Delays adjusted for zero first-order phase correction\n;\n; use baseopt\n;_____________________________________________________________\n;\n;hmqcphpr\n;avance-version (07\/04\/04)\n;HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;solvent suppresion by selective pulse and crusher gradient\n;Chris Waudby, April 2013\n;\n;A. Bax, R.H. Griffey & B.L. Hawkins, J. Magn. Reson. 55, 301 (1983)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1.8m\"\t\t; tau_a\n\"d3=1m\"\t\t\t; tau_b\n\n\n\"in0=inf2\/2\"\n\n\"d0=in0\/2-0.63662*p3-p1\"\n\n\"DELTA1=2*d2-p16-d16\"\n\"DELTA2=2*d2-p16-d16-d12-de+0.6366*p1+p3\"\n\"DELTA3=d3-p16-d16-larger(p1,p3)\"\n\"acqt0=de\"\naqseq 312\n\n\n1 ze \n2 d11 do:f2\n\n d12\n \"TAU1=vd\/4-p3-0.5*p1\"\n d12\n \"TAU2=vd\/4-p19-d16-p3-0.5*p1\"\n\n 4u BLKGRAD\n\n3 d12 ;pl9:f1\n d1 ;cw:f1 ph29\n d13 ;do:f1\n d12 pl0:f1 pl2:f2\n 4u UNBLKGRAD\n\n (p11:sp2 ph5):f1 ; SOLVENT SUPPRESSION FLIP-DOWN\n 2u \n\n (p3 ph6):f2 ; crush equilibrium carbon magnetisation\n d13 pl1:f1\n p16:gp1\n d16 \n\n p1 ph1\n TAU1\n (p4 ph6):f2\n p19:gp2\n d16\n TAU2\n p2 ph1\n p19:gp2\n d16\n TAU2\n (p4 ph6):f2\n TAU1\n\n# ifdef DOUBLE_QUANTUM\n p1 ph1\n 4u\n p1 ph2\n# else\n p1 ph2\n# endif \/*DOUBLE_QUANTUM*\/\n \n DELTA1\n p16:gp3\n d16\n (p3 ph3):f2\n p16:gp4\n d16\n DELTA3\n (center (p2 ph6) (p4 ph6):f2 )\n p16:gp4\n d16\n DELTA3\n (p3 ph4):f2\n \n d0\n p2 ph6\n d0\n\n (p3 ph5):f2\n 4u\n p2 ph6\n\n d12 pl12:f2\n p16:gp3\n d16\n 4u BLKGRAD\n DELTA2\n go=2 ph31 cpd2:f2 \n d11 do:f2 mc #0 to 2 \n\tF1QF(ivd)\n\tF2PH(ip5 & ip29, id0)\n 4u BLKGRAD\nexit \n \n\nph3= 0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph4= 1 1 1 1 3 3 3 3 \nph5= 0\nph6= 0\nph29=0\n\n# ifdef DOUBLE_QUANTUM\nph1= 0 1 2 3\nph2= 0 0 0 0 2 2 2 2 \nph31=0 2 0 2 2 0 2 0 2 0 2 0 0 2 0 2\n# else\nph1= 0 2\nph2= 1 1 3 3\nph31=0 2 0 2 0 2 0 2 2 0 2 0 2 0 2 0\n# endif \/*DOUBLE_QUANTUM*\/\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;sp2: f1 channel - shaped pulse 90 degree (on H2O)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p11: f1 channel - 90 degree shaped pulse\n;p16: homospoil\/gradient pulse \t\t\t [500 usec]\n;p19: short homospoil\/gradient pulse \t\t [50 usec]\n;d0 : incremented delay (2D) \n;d1 : relaxation delay; 1-5 * T1\n;d2 : < 1\/(4J)CH\t\t\t\t [1.8 msec]\n;d3 : delay for purge element - 1\/(8J)CH\t [1 msec]\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;vd : variable delay, taken from vd-list\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;NS: 16 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n;use gradient ratio: gp 1 : gp 2 : gp3 : gp4\n; 18 : -36 : 18 : 7\n\n\n;for z-only gradients:\n;gpz1: 18%\n;gpz2: -36%\n;gpz3: 18%\n;gpz4: 7%\n\n;use gradient files:\n;gpnam1: SINE.10\n;gpnam2: SINE.10\n;gpnam3: SINE.10\n;gpnam4: SINE.10\n\n\n ;preprocessor-flags-start\n;HALFDWELL: for initial sampling delay of half a dwell-time with \n;\t option -DHALFDWELL (eda: ZGOPTNS)\n;DOUBLE_QUANTUM: for measurement of build-up of DQ coherence with\n;\t option -DDOUBLE_QUANTUM (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n;$Id: hmqcphpr,v 1.4 2007\/04\/11 13:34:30 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"b3f305d3c034b3049082d3bb50f3c76ce132ea34","subject":"tidying up sfhmqcnoesysfhmqcgpph.4d.cw","message":"tidying up sfhmqcnoesysfhmqcgpph.4d.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"sfhmqcnoesysfhmqcgpph.4d.cw","new_file":"sfhmqcnoesysfhmqcgpph.4d.cw","new_contents":";4D HCCH SFHMQC-NOESY-SFHMQC\n;for methyl-methyl NOES\n;Option for NUS using Topspin 3\n;Chris Waudby, July 2018\n\n;F1(H) -> F2(C[mq],t1) ---NOE--> F1(H) -> F2(C[mq],t2) -> F1(H,t3)\n;\n;Indirect evolution order is t2, t1 (13Cdir, 13Cnoe)\n;Uses half-dwell first-point delay by default in all indirect dims\n;Option for off-res presat\n;Options for 2D planes in each 13C dim\n; (set both to get 1D or 2D HH plane with no 13C phase evolution)\n;Removal of 13C equilibrium magnetisation\n;Delays adjusted for zero first-order phase correction in acqusition dim\n\n\n;$CLASS=HighRes\n;$DIM=4D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=45m\" ; for disk access\n\n\n;------------indirect 1H dim (F1)\n\"in0=inf1\/2\"\n\"d0=in0\/2-p3\"\n\n;------------options for first (in transfer pathway) 13C dim (F2)\n\"in10=inf2\/2\"\t\t; first 13C dim (NB two d10 delays present)\n\"d10=in10\/2\"\n\n;------------options for third (in transfer pathway) 13C dim (F3)\n\"in30=inf3\"\t\t; second 13C dim (NB only one d30 delay present)\n\"d30=in30\/2-p3*4\/3.1415\"\n\n\n; place pulses on-resonance\n;\"spoff23=bf1*(cnst19\/1000000)-o1\"\n;\"spoff24=bf1*(cnst19\/1000000)-o1\"\n;\"spoff25=bf1*(cnst19\/1000000)-o1\"\n\n\"TAU=d8-p16*2-d16*2-p3-8u\" ; noe mixing time\n\n\n; delays for first SFHMQC\n\"d5=d2-p41*cnst39-4u-p16-d16\"\n\"DELTA1=d5+p3+p4-p40*0.5\"\n\n; delays for second SFHMQC\n\"DELTA2=d2-p16-d16-p39*cnst39\"\n\"DELTA3=p39*cnst39-de-4u\"\n\"acqt0=de\"\n\n;aqseq 4321\t; for info only\n\n\n1 ze\n d11 pl12:f2\n 4u BLKGRAD\n2 d11 do:f2\n d1 pl2:f2\n 50u UNBLKGRAD\n\n;-------------------------kill equm 13C magnetisation\n\n (p3 ph1):f2\n 4u\n p16:gp1\n d16*2\n\n;-------------------------start first 13C HMQC element\n\n (p41:sp25 ph11):f1\n 4u\n p16:gp2\n d16\n\n ; 1H F1 and 13C F2 evolution (MQ)\n (lalign\n (DELTA1 d0 d0 d10 p40:sp24 ph2):f1\n (d5 p3 ph12 d0 p4 ph1 d0 d10 d10 p3 ph1 d5):f2\n )\n\n 4u\n p16:gp2\n d16\n (p41:sp25 ph1):f1\n\n;------------------------start NOE period\n 4u\n p16:gp3*0.71\n d16\n (p3 ph1):f2\n 4u\n p16:gp3\n d16\n\n\n TAU\n\n\n;------------------------start second 13C HMQC element\n (p39:sp23 ph1):f1\n p16:gp4\n d16\n\n (center (p40:sp24 ph2):f1 (DELTA2 p3 ph13 d30 p3 ph1 DELTA2):f2 )\n\n DELTA3\n p16:gp4\n d16 pl12:f2\n 4u BLKGRAD\n go=2 ph31 cpd2:f2\n\n#ifndef NUS\n d11 do:f2 mc #0 to 2\n F3PH(ip13, id30)\n\t F2PH(rp13 & rd30 & ip12, id10)\n\t F1PH(rp13 & rd30 & rp12 & rd10 & ip11, id0)\n#else\n d11 do:f2 mc #0 to 2\n\t F1PH(calph(ph11), caldel(d0))\n\t F2PH(calph(ph12), caldel(d10))\n\t F3PH(calph(ph13), caldel(d30))\n#endif \/*NUS*\/\n 4u BLKGRAD\n\nexit\n\n\nph1= 0\nph2= 1\nph11=0\nph12=0 2\nph13=0 0 2 2\nph31=0 2 2 0\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse [1 msec]\n;p19: second gradient pulse [250 usec]\n;p22: f3 channel - 180 degree high power pulse\n;p28: f1 channel - trim pulse [1 msec]\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o)\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 \/ Reburp\n;p41: f1 channel - 90 degree shaped pulse for excitation\n; Pc9_4_90.1000 \n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n;d0 : incremented delay (4D)\n;d10: incremented delay (4D)\n;d20: decremented delay (4D)\n;d28: incremented delay (4D)\n;d30: incremented delay (4D)\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d8 : mixing time\n;d11: delay for disk I\/O [45 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(H)\n;inf2: 1\/SW(C) = 2 * DW(C)\n;inf3: 1\/SW(C) = 2 * DW(C)\n;in0: 1\/(2 * SW(C)) = DW(C)\n;in10: 1\/(2 * SW(C)) = DW(C)\n;in30: 1\/(2 * SW(H)) = DW(H)\n;nd0: 2\n;nd10: 2\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments in F1\n;td2: number of experiments in F2\n;FnMODE: States-TPPI (or States) in F1\n;FnMODE: States-TPPI (or States) in F2\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 29%\n;gpz3: 23%\n;gpz4: 13%\n;gpz5: 43%\n;gpz6: 19%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SINE.50\n;gpnam3: SINE.100\n;gpnam4: SINE.100\n;gpnam5: SINE.50\n;gpnam6: SINE.100\n\n ;preprocessor-flags-start\n;NUS: for non-uniform sampling (Topspin 3)\n ;preprocessor-flags-end\n","old_contents":";4D HCCH SFHMQC-NOESY-SFHMQC\n;for methyl-methyl NOES\n;Option for NUS using Topspin 3\n;Derived from hmqcnoesyhmqcccgpphpr.jk\n;Chris W, July 2018\n\n;F1(H) -> F2(C[mq],t1) ---NOE--> F1(H) -> F2(C[mq],t2) -> F1(H,t3)\n;\n;Indirect evolution order is t2, t1 (13Cdir, 13Cnoe)\n;Uses half-dwell first-point delay by default in all indirect dims\n;Option for off-res presat\n;Options for 2D planes in each 13C dim\n; (set both to get 1D or 2D HH plane with no 13C phase evolution)\n;Removal of 13C equilibrium magnetisation\n;Delays adjusted for zero first-order phase correction in acqusition dim\n\n\n;$CLASS=HighRes\n;$DIM=4D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=45m\" ; for disk access\n\n\n;------------indirect 1H dim (F1)\n\"in0=inf1\/2\"\n\"d0=in0\/2-p3\"\n\n;------------options for first (in transfer pathway) 13C dim (F2)\n\"in10=inf2\/2\"\t\t; first 13C dim (NB two d10 delays present)\n\"d10=in10\/2\"\n\n;------------options for third (in transfer pathway) 13C dim (F3)\n\"in30=inf3\"\t\t; second 13C dim (NB only one d30 delay present)\n\"d30=in30\/2-p3*4\/3.1415\"\n\n\n; place pulses on-resonance\n;\"spoff23=bf1*(cnst19\/1000000)-o1\"\n;\"spoff24=bf1*(cnst19\/1000000)-o1\"\n;\"spoff25=bf1*(cnst19\/1000000)-o1\"\n\n\"TAU=d8-p16*2-d16*2-p3-8u\" ; noe mixing time\n\n\n; delays for first SFHMQC\n\"d5=d2-p41*cnst39-4u-p16-d16\"\n\"DELTA1=d5+p3+p4-p40*0.5\"\n\n; delays for second SFHMQC\n\"DELTA2=d2-p16-d16-p39*cnst39\"\n\"DELTA3=p39*cnst39-de-4u\"\n\"acqt0=de\"\n\n;aqseq 4321\t; for info only\n\n\n1 ze\n d11 pl12:f2\n 4u BLKGRAD\n2 d11 do:f2\n d1 pl2:f2\n 50u UNBLKGRAD\n\n;-------------------------kill equm 13C magnetisation\n\n (p3 ph1):f2\n 4u\n p16:gp1\n d16*2\n\n;-------------------------start first 13C HMQC element\n\n (p41:sp25 ph11):f1\n 4u\n p16:gp2\n d16\n\n ; 1H F1 and 13C F2 evolution (MQ)\n (lalign\n (DELTA1 d0 d0 d10 p40:sp24 ph2):f1\n (d5 p3 ph12 d0 p4 ph1 d0 d10 d10 p3 ph1 d5):f2\n )\n\n 4u\n p16:gp2\n d16\n (p41:sp25 ph1):f1\n\n;------------------------start NOE period\n 4u\n p16:gp3*0.71\n d16\n (p3 ph1):f2\n 4u\n p16:gp3\n d16\n\n\n TAU\n\n\n;------------------------start second 13C HMQC element\n (p39:sp23 ph1):f1\n p16:gp4\n d16\n\n (center (p40:sp24 ph2):f1 (DELTA2 p3 ph13 d30 p3 ph1 DELTA2):f2 )\n\n DELTA3\n p16:gp4\n d16 pl12:f2\n 4u BLKGRAD\n go=2 ph31 cpd2:f2\n\n#ifndef NUWS\n d11 do:f2 mc #0 to 2\n F3PH(ip13, id30)\n\t F2PH(rp13 & rd30 & ip12, id10)\n\t F1PH(rp13 & rd30 & rp12 & rd10 & ip11, id0)\n#else\n d11 do:f2 mc #0 to 2\n\t F1PH(calph(ph11), caldel(d0))\n\t F2PH(calph(ph12), caldel(d10))\n\t F3PH(calph(ph13), caldel(d30))\n#endif \/*NUS*\/\n 4u BLKGRAD\n\nexit\n\n\nph1= 0\nph2= 1\nph11=0\nph12=0 2\nph13=0 0 2 2\nph31=0 2 2 0\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse [1 msec]\n;p19: second gradient pulse [250 usec]\n;p22: f3 channel - 180 degree high power pulse\n;p28: f1 channel - trim pulse [1 msec]\n;d0 : incremented delay (4D)\n;d10: incremented delay (4D)\n;d20: decremented delay (4D)\n;d28: incremented delay (4D)\n;d30: incremented delay (4D)\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d8 : mixing time\n;d11: delay for disk I\/O [45 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(H)\n;inf2: 1\/SW(C) = 2 * DW(C)\n;inf3: 1\/SW(C) = 2 * DW(C)\n;in0: 1\/(2 * SW(C)) = DW(C)\n;in10: 1\/(2 * SW(C)) = DW(C)\n;in30: 1\/(2 * SW(H)) = DW(H)\n;nd0: 2\n;nd10: 2\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments in F1\n;td2: number of experiments in F2\n;FnMODE: States-TPPI (or States) in F1\n;FnMODE: States-TPPI (or States) in F2\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 29%\n;gpz3: 23%\n;gpz4: 13%\n;gpz5: 43%\n;gpz6: 19%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SINE.50\n;gpnam3: SINE.100\n;gpnam4: SINE.100\n;gpnam5: SINE.50\n;gpnam6: SINE.100\n\n ;preprocessor-flags-start\n;NUS: for non-uniform sampling (Topspin 3)\n ;preprocessor-flags-end\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"17f65a79886948eb6f5f001241ac30fc81ee2e22","subject":"fix some pulse labels for wlogsy","message":"fix some pulse labels for wlogsy\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"wlogsy.cw","new_file":"wlogsy.cw","new_contents":";Water-LOGSY sequence for ligand-screening\n;Water inversion using e-PHOGSY element with water-selective ReBURP pulse\n;Suppression of auto-relaxed signals via phase-cycling of ReBURP pulse\n; and 180deg pulse during mixing time\n;Gradients during mixing time to prevent radiation damping\n;Water returned to z at end of sequence\n;Water suppression using excitation sculpting with gradients\n;Full EXORCYCLE on soft 180--hard 180 pulse pairs in water-DPFGSE element\n;With spin-lock period for suppression of receptor signals\n;John K, Jan 2012\n\n;C. Dalvit & U. Hommel, J. Magn. Reson. Ser. B 109, 334-338 (1995)\n;C. Dalvit et al, J. Biomol. NMR 18, 65-68 (2000)\n;C. Dalvit et al, J. Biomol. NMR 21, 349-359 (2001)\n\n;T.-L. Hwang & A.J. Shaka, J. Magn. Reson. Ser. A 112 275-279 (1995)\n;\n;$CLASS=HighRes\n;$DIM=1D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"d18=0\"\t\t; comment out to allow manual setting of d18\n\n\"TAU=0.5*(d8-p2-p16-d16-100u)\"\n\n\"TAU1=de+0.63662*p1+50u\"\n\n\"l0=1\"\n\n\"p29=d29\"\n\n1 ze\n2 d11\n d12 pl1:f1 BLKGRAD\n d1\n 50u UNBLKGRAD\n\n; e-PHOGSY\n\n (p1 ph1):f1\n p19:gp1\n d16 pl0:f1\n d18\n (p32:sp22 ph2:r):f1\n d18\n p19:gp1\n d16 pl1:f1\n (p1 ph3):f1\n\n; Mixing time\n\n p16:gp2\n d16\n TAU gron0\n 50u groff\n (p2 ph1):f1\n 10u\n TAU gron0*-1\n 40u groff\n\n; Spin-lock\n\n (p1 ph10):f1\n 4u pl10:f1\n (p29 ph11):f1\n 4u pl1:f1\n (p1 ph12):f1\n p16:gp5\n d16\n\n; Water flipback\/down\n\n d12 pl0:f1\n if \"l0%2 == 1\"\n {\n (p11:sp1 ph4:r):f1\t\t; flipback (phase +x), -z -> y\n }\n else\n {\n (p11:sp21 ph14:r):f1\t; flipdown (phase -x), +z -> y\n }\n 4u iu0\n d12 pl1:f1\n\n; water-DPFGSE\n\n (p1 ph5):f1\n \n 50u\n p16:gp3\n d16 pl0:f1\n (p12:sp11 ph6:r):f1\t\t; 180deg flipdown\n d12 pl1:f1\n (p2 ph7):f1\n p16:gp3\n d16 \n\n TAU1\n\n p16:gp4\n d16 pl0:f1\n (p12:sp11 ph8:r):f1\t\t; 180deg flipdown\n d12 pl1:f1\n (p2 ph9):f1\n p16:gp4\n d16\n\n go=2 ph31\n d11 mc #0 to 2 F0(zd)\n d13 BLKGRAD\n\nexit\n\n\nph1= 0\nph2= 0 1 2 3\nph3= 0\nph4= 0 2 0 2\t; 90 deg flipback (0 _ 0 _)\nph14=0 2 0 2\t; 90 deg flipdown (_ 2 _ 2)\nph5= 0\n\nph6= 0 0 0 0 2 2 2 2 0 0 0 0 2 2 2 2\n 1 1 1 1 3 3 3 3 1 1 1 1 3 3 3 3\nph7= 2 2 2 2 0 0 0 0 2 2 2 2 0 0 0 0\n 3 3 3 3 1 1 1 1 3 3 3 3 1 1 1 1\n\nph8= 0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2 \n 0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\n 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3\n 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3\nph9= 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 \n 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0\n 3 3 3 3 3 3 3 3 1 1 1 1 1 1 1 1\n 3 3 3 3 3 3 3 3 1 1 1 1 1 1 1 1\n\nph10=1\nph11=0\nph12=3\n\nph31=0 2 0 2 0 2 0 2 0 2 0 2 0 2 0 2\n 2 0 2 0 2 0 2 0 2 0 2 0 2 0 2 0\n 2 0 2 0 2 0 2 0 2 0 2 0 2 0 2 0\n 0 2 0 2 0 2 0 2 0 2 0 2 0 2 0 2\n \n \n\n\n;pl0 : 120dB\n;pl1 : f1 channel - power level for pulse (default)\n;pl10 : f1 channel - power level for spin-lock\n;sp1 : f1 channel - shaped pulse 90 degree [ESnob flipback]\n;sp11 : f1 channel - shaped pulse 180 degree [flipdown]\n;sp21 : f1 channel - shaped pulse 90 degree [ESnob flipdown]\n;sp22 : f1 channel - shaped pulse 180 degree [e-PHOGSY]\n;spnam1 : ESnob.1000\n;spnam11 : Squa100.1000\n;spnam21 : ESnob.1000\n;spnam22 : Reburp.1000\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p11: f1 channel - 90 degree shaped pulse (ESnob.1000) [4 msec]\n;p12: f1 channel - 180 degree shaped pulse (Squa100.1000) [2 msec]\n;p32: f1 channel - 180 degree shaped pulse (Reburp.1000) [5-25 msec]\n;p16: homospoil\/gradient pulse\t\t\t [1 msec]\n;p19: gradient pulse in e-PHOGSY\t\t [1 msec]\n;d1 : relaxation delay; 1-5 * T1\t\t [2-5 sec]\n;d8 : mixing time\t\t\t\t [1-2 sec]\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery [200 usec]\n;d18: delay for attenuation of receptor resonances at water shift\n;d29: spin-lock time\t\t\t\t [20-200 msec]\n;NS: 16 * n, total number of scans: NS * TD0\n;DS: 8\n\n\n;for z-only gradients:\n;gpz0: 2%\n;gpz1: 17%\n;gpz2: 43%\n;gpz3: 31%\n;gpz4: 13%\n;gpz5: 37%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n\n","old_contents":";Water-LOGSY sequence for ligand-screening\n;Water inversion using e-PHOGSY element with water-selective ReBURP pulse\n;Suppression of auto-relaxed signals via phase-cycling of ReBURP pulse\n; and 180deg pulse during mixing time\n;Gradients during mixing time to prevent radiation damping\n;Water returned to z at end of sequence\n;Water suppression using excitation sculpting with gradients\n;Full EXORCYCLE on soft 180--hard 180 pulse pairs in water-DPFGSE element\n;With spin-lock period for suppression of receptor signals\n;John K, Jan 2012\n\n;C. Dalvit & U. Hommel, J. Magn. Reson. Ser. B 109, 334-338 (1995)\n;C. Dalvit et al, J. Biomol. NMR 18, 65-68 (2000)\n;C. Dalvit et al, J. Biomol. NMR 21, 349-359 (2001)\n\n;T.-L. Hwang & A.J. Shaka, J. Magn. Reson. Ser. A 112 275-279 (1995)\n;\n;$CLASS=HighRes\n;$DIM=1D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"d18=0\"\t\t; comment out to allow manual setting of d18\n\n\"TAU=0.5*(d8-p2-p16-d16-100u)\"\n\n\"TAU1=de+0.63662*p1+50u\"\n\n\"l0=1\"\n\n\"p29=d29\"\n\n1 ze\n2 d11\n d12 pl1:f1 BLKGRAD\n d1\n 50u UNBLKGRAD\n\n; e-PHOGSY\n\n (p1 ph1):f1\n p19:gp1\n d16 pl0:f1\n d18\n (p32:sp22 ph2:r):f1\n d18\n p19:gp1\n d16 pl1:f1\n (p1 ph3):f1\n\n; Mixing time\n\n p16:gp2\n d16\n TAU gron0\n 50u groff\n (p2 ph1):f1\n 10u\n TAU gron0*-1\n 40u groff\n\n; Spin-lock\n\n (p1 ph10):f1\n 4u pl10:f1\n (p29 ph11):f1\n 4u pl1:f1\n (p1 ph12):f1\n p16:gp5\n d16\n\n; Water flipback\/down\n\n d12 pl0:f1\n if \"l0%2 == 1\"\n {\n (p11:sp1 ph4:r):f1\t\t; flipback (phase +x), -z -> y\n }\n else\n {\n (p11:sp21 ph14:r):f1\t; flipdown (phase -x), +z -> y\n }\n 4u iu0\n d12 pl1:f1\n\n; water-DPFGSE\n\n (p1 ph5):f1\n \n 50u\n p16:gp3\n d16 pl0:f1\n (p12:sp11 ph6:r):f1\t\t; 180deg flipdown\n d12 pl1:f1\n (p2 ph7):f1\n p16:gp3\n d16 \n\n TAU1\n\n p16:gp4\n d16 pl0:f1\n (p12:sp11 ph8:r):f1\t\t; 180deg flipdown\n d12 pl1:f1\n (p2 ph9):f1\n p16:gp4\n d16\n\n go=2 ph31\n d11 mc #0 to 2 F0(zd)\n d13 BLKGRAD\n\nexit\n\n\nph1= 0\nph2= 0 1 2 3\nph3= 0\nph4= 0 2 0 2\t; 90 deg flipback (0 _ 0 _)\nph14=0 2 0 2\t; 90 deg flipdown (_ 2 _ 2)\nph5= 0\n\nph6= 0 0 0 0 2 2 2 2 0 0 0 0 2 2 2 2\n 1 1 1 1 3 3 3 3 1 1 1 1 3 3 3 3\nph7= 2 2 2 2 0 0 0 0 2 2 2 2 0 0 0 0\n 3 3 3 3 1 1 1 1 3 3 3 3 1 1 1 1\n\nph8= 0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2 \n 0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\n 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3\n 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3\nph9= 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 \n 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0\n 3 3 3 3 3 3 3 3 1 1 1 1 1 1 1 1\n 3 3 3 3 3 3 3 3 1 1 1 1 1 1 1 1\n\nph10=1\nph11=0\nph12=3\n\nph31=0 2 0 2 0 2 0 2 0 2 0 2 0 2 0 2\n 2 0 2 0 2 0 2 0 2 0 2 0 2 0 2 0\n 2 0 2 0 2 0 2 0 2 0 2 0 2 0 2 0\n 0 2 0 2 0 2 0 2 0 2 0 2 0 2 0 2\n \n \n\n\n;pl0 : 120dB\n;pl1 : f1 channel - power level for pulse (default)\n;pl10 : f1 channel - power level for spin-lock\n;sp1 : f1 channel - shaped pulse 90 degree [flipback]\n;sp11 : f1 channel - shaped pulse 180 degree [flipdown]\n;sp21 : f1 channel - shaped pulse 90 degree [flipdown]\n;sp22 : f1 channel - shaped pulse 180 degree [e-PHOGSY]\n;spnam1 : Sinc.1000\n;spnam11 : Squa100.1000\n;spnam21 : Sinc.1000\n;spnam22 : Reburp.1000\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p11: f1 channel - 90 degree shaped pulse (ESnob.1000) [4 msec]\n;p12: f1 channel - 180 degree shaped pulse (Squa100.1000) [2 msec]\n;p32: f1 channel - 180 degree shaped pulse (Reburp.1000) [5-25 msec]\n;p16: homospoil\/gradient pulse\t\t\t [1 msec]\n;p19: gradient pulse in e-PHOGSY\t\t [1 msec]\n;d1 : relaxation delay; 1-5 * T1\t\t [2-5 sec]\n;d8 : mixing time\t\t\t\t [1-2 sec]\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery [200 usec]\n;d18: delay for attenuation of receptor resonances at water shift\n;d29: spin-lock time\t\t\t\t [20-200 msec]\n;NS: 16 * n, total number of scans: NS * TD0\n;DS: 8\n\n\n;for z-only gradients:\n;gpz0: 2%\n;gpz1: 17%\n;gpz2: 43%\n;gpz3: 31%\n;gpz4: 13%\n;gpz5: 37%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"768b1b42006a4d6799953b79f06f832960e8ef79","subject":"correcting hmqcgpphpr_MQT2.cw","message":"correcting hmqcgpphpr_MQT2.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hmqcgpphpr_MQT2.cw","new_file":"hmqcgpphpr_MQT2.cw","new_contents":"; Measurement of methyl MQ relaxation\n; using purge element to suppress outer lines\n;\n; Jun 2013: added option for Ernst angle excitation\n;\n; Apr 2013: modified to use half-dwell first-point delay by default\n;\t Added option for off-res presat\n;\n; Option for first row\n;\n; Removal of 13C equilibrium magnetisation (for methyl TROSY)\n; Addition of clean-up gradient-pair\n; Delays adjusted for zero first-order phase correction\n; With options for 15N decoupling and 90,-180 or 180,-360 phase corr.\n;\n;hmqcphpr\n;avance-version (07\/04\/04)\n;HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;A. Bax, R.H. Griffey & B.L. Hawkins, J. Magn. Reson. 55, 301 (1983)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\ndefine delay XI1\ndefine delay XI2\ndefine delay vdMin\n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"DELTA1=d2-0.6366*p1-p3\"\n\"DELTA2=d2-d12-4u\"\n\"XI1=d2\/4-p17-d17-larger(p1,p3)\"\n\"XI2=d2\/4-p17-d17-p3-larger(p1,p3)\"\n\"vdMin=4*p19+4*d17+4*p3\"\n\n\"in0=inf2\/2\"\n\"d0=in0\/2-p1\"\n\n\"acqt0=0\"\nbaseopt_echo\naqseq 312\n\n\n1 ze \n vdMin\n d11 pl12:f2\n2 d11 do:f2\n 4u BLKGRAD\n\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n# endif \/*OFFRES_PRESAT*\/\n\n ; recycle delay - calculate new delays for relaxation in this time\n d12 pl9:f1\n d1 cw:f1 ph29\n \"d20=vd\/4-p3-p19-d17\"\n \"d21=vd\/4-p3\"\n d13 do:f1\n d12 pl1:f1 pl2:f2\n 30u fq=0:f1\n 50u UNBLKGRAD\n\n ; crush eq'm 13C magnetisation\n (p3 ph1):f2 \n d13\n p16:gp0\n d16\n\n (p1 ph1):f1\n ;\"DELTA1=d2-0.6366*p1-p3\"\n DELTA1\n ;p16:gp2\n ;d16\n\n (p3 ph11):f2\n\n ;begin purge element\n ;\"XI1=d2\/4-p17-d17-larger(p1,p3)\n XI1\n p17:gp1\n d17\n (center (p2 ph1):f1 (p4 ph1):f2 )\n p17:gp1\n d17\n ;\"XI2=d2\/4-p17-d17-p3-larger(p1,p3)\"\n XI2\n (p3 ph12):f2\n\n ;begin relaxation\/t1 evolution\n ;\"d20=vd\/4-p3-p19-d17\"\n d20\n p19:gp2\n d17\n (p4 ph1):f2\n ;\"d21=vd\/4-p3\"\n d21\n ;(center (p2 ph1):f1 (d0):f2 )\n d0\n (p2 ph1):f1\n d0\n d20\n p19:gp2\n d17\n (p4 ph1):f2\n d21\n (p2 ph13):f1 (p3 ph14):f2\n\n ;back-transfer\n ;\"DELTA2=d2-d12-4u\"\n DELTA2\n d12 pl12:f2\n 4u BLKGRAD\n\n go=2 ph31 cpd2:f2 \n d11 do:f2 mc #0 to 2\n F1QF(ivd)\n F2PH(ip14, id0)\n 4u BLKGRAD\nexit \n \n\nph1= 0 \nph11=0 2\nph12=1 1 3 3\nph13=0 0 0 0 2 2 2 2\nph14=0\nph29=0\nph31=0 2\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p17: gradient pulse [300 usec]\n;p19: gradient pulse [200 usec]\n;p22 : f3 channel - 180 degree high power pulse\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery [200 usec]\n;d17: short delay for gradient recovery [100 usec]\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;nd1: 1\n;NS: 8 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz0: -40%\n;gpz1: 31%\n;gpz2: 11%\n\n;use gradient files:\n;gpnam0: SMSQ10.100\n;gpnam1: SMSQ10.32\n;gpnam2: SINE.20\n\n ;preprocessor-flags-start\n;OFFRES_PRESAT: for off-resonance presaturation, set cnst21=o1(water)\n;\t option -DOFFRES_PRESAT (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n","old_contents":"; Measurement of methyl MQ relaxation\n; using purge element to suppress outer lines\n;\n; Jun 2013: added option for Ernst angle excitation\n;\n; Apr 2013: modified to use half-dwell first-point delay by default\n;\t Added option for off-res presat\n;\n; Option for first row\n;\n; Removal of 13C equilibrium magnetisation (for methyl TROSY)\n; Addition of clean-up gradient-pair\n; Delays adjusted for zero first-order phase correction\n; With options for 15N decoupling and 90,-180 or 180,-360 phase corr.\n;\n;hmqcphpr\n;avance-version (07\/04\/04)\n;HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;A. Bax, R.H. Griffey & B.L. Hawkins, J. Magn. Reson. 55, 301 (1983)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\ndefine delay XI1\ndefine delay XI2\ndefine delay vdMin\n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"DELTA1=d2-0.6366*p1-p3\"\n\"DELTA2=d2-d12-4u\"\n\"XI1=d2\/4-p17-d17-larger(p2,p4)\"\n\"XI2=d2\/4-p17-d17-p3-larger(p2,p4)\"\n\"vdMin=4*p19+4*d17+4*p3\"\n\n\"in0=inf2\"\n\"d0=in0\/2\"\n\n\"acqt0=0\"\nbaseopt_echo\naqseq 312\n\n\n1 ze \n vdMin\n d11 pl12:f2\n2 d11 do:f2\n 4u BLKGRAD\n\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n# endif \/*OFFRES_PRESAT*\/\n\n ; recycle delay - calculate new delays for relaxation in this time\n d12 pl9:f1\n d1 cw:f1 ph29\n \"d20=vd-p3-p19-d17\"\n \"d21=vd-p3\"\n d13 do:f1\n d12 pl1:f1 pl2:f2\n 30u fq=0:f1\n 50u UNBLKGRAD\n\n ; crush eq'm 13C magnetisation\n (p3 ph1):f2 \n d13\n p16:gp0\n d16\n\n (p1 ph1):f1\n ;\"DELTA1=d2-0.6366*p1-p3\"\n DELTA1\n ;p16:gp2\n ;d16\n\n (p3 ph11):f2\n\n ;begin purge element\n ;\"XI1=d2\/4-p17-d17-larger(p2,p4)\"\n XI1\n p17:gp1\n d17\n (center (p2 ph1):f1 (p4 ph1):f2 )\n p17:gp1\n d17\n ;\"XI2=d2\/4-p17-d17-p3-larger(p2,p4)\"\n XI2\n (p3 ph12):f2\n\n ;begin relaxation\/t1 evolution\n ;\"d20=vd-p3-p19-d17\"\n d20\n p19:gp2\n d17\n (p4 ph1):f2\n ;\"d21=vd-p3\"\n d21\n (center (p2 ph1):f1 (d0):f2 )\n d20\n p19:gp2\n d17\n (p4 ph1):f2\n d21\n (p2 ph13):f1 (p3 ph14):f2\n\n ;back-transfer\n ;\"DELTA2=d2-d12-4u\"\n DELTA2\n d12 pl12:f2\n 4u BLKGRAD\n\n go=2 ph31 cpd2:f2 \n d11 do:f2 mc #0 to 2\n F1QF(ivd)\n F2PH(ip14, id0)\n 4u BLKGRAD\nexit \n \n\nph1= 0 \nph11=0 2\nph12=1 1 3 3\nph13=0 0 0 0 2 2 2 2\nph14=0\nph31=0 2\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p17: gradient pulse [300 usec]\n;p19: gradient pulse [200 usec]\n;p22 : f3 channel - 180 degree high power pulse\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery [200 usec]\n;d17: short delay for gradient recovery [100 usec]\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;nd1: 1\n;NS: 8 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz0: -40%\n;gpz1: 31%\n;gpz2: 11%\n\n;use gradient files:\n;gpnam0: SMSQ10.100\n;gpnam1: SMSQ10.32\n;gpnam2: SINE.20\n\n ;preprocessor-flags-start\n;OFFRES_PRESAT: for off-resonance presaturation, set cnst21=o1(water)\n;\t option -DOFFRES_PRESAT (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"14cf75dd2bd2a1219bd4f4f1e53bd43016f31396","subject":"adding acqt0 to b_hsqcf3gpph.cw","message":"adding acqt0 to b_hsqcf3gpph.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"b_hsqcf3gpph.cw","new_file":"b_hsqcf3gpph.cw","new_contents":";BEST-15N HSQC, using PC-9 shapes for all 90deg pulses on Hn\n;Chris W, Aug 2018\n;\n;b_hsqcf3gpph.cw\n;avance-version (08\/01\/24)\n;(best)-HSQC\n;2D H-1\/X correlation via double inept transfer\n; using sensitivity improvement\n;phase sensitive using Echo\/Antiecho-TPPI gradient selection\n;with decoupling during acquisition\n;using f3 - channel\n;with gradients in back-inept\n;\n;(A.G. Palmer III, J. Cavanagh, P.E. Wright & M. Rance, J. Magn.\n; Reson. 93, 151-170 (1991) )\n;(L.E. Kay, P. Keifer & T. Saarinen, J. Am. Chem. Soc. 114,\n; 10663-5 (1992) )\n;(J. Schleucher, M. Schwendinger, M. Sattler, P. Schmidt,\n; O. Schedletzky, S.J. Glaser, O.W. Sorensen & C. Griesinger, \n; J. Biomol. NMR 4, 301-306 (1994) )\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"p22=p21*2\"\n\"d11=30m\"\n\"d12=20u\"\n\"d26=1s\/(cnst4*4)\"\n\n\"d0=inf1\/2-2*0.6366*p21\"\n\"in0=inf1\"\n\n\"DELTA1=d26-p19-d16-p41*cnst41-p42*cnst42\"\n\"DELTA2=DELTA1+p41*cnst41-4u-de\"\n\n\"spoff25=bf1*(cnst19\/1000000)-o1\"\n\"spoff26=bf1*(cnst19\/1000000)-o1\"\n\"spoff27=bf1*(cnst19\/1000000)-o1\"\n\"d42=p42\"\n\n\"acqt0=de\"\n\n\n1 ze\n d11 pl26:f3 pl0:f1\n2 d11 do:f3\n d1\n 50u UNBLKGRAD\n 4u pl3:f3\n\n ; first INEPT\n (p41:sp25 ph1)\n DELTA1\n p19:gp1\n d16\n (center (p42:sp26 ph1) (p22 ph1):f3 )\n DELTA1\n p19:gp1\n d16\n (p41:sp27 ph2):f1\n\n ; zz filter\n p16:gp2\n d16\n\n ; t1 evolution\n# ifdef LABEL_CN\n (center\n (p42:sp26 ph5):f1\n (p8:sp13 ph1):f2\n (d42*0.5 p21 ph3 d0 p21 ph4 d42*0.5):f3\n )\n# else\n (center\n (p42:sp26 ph5):f1\n (d42*0.5 p21 ph3 d0 p21 ph4 d42*0.5):f3\n )\n# endif \/*LABEL_CN*\/\n\n ; zz filter\n p16:gp3\n d16\n\n ; retro-INEPT\n (p41:sp25 ph1)\n DELTA1\n p19:gp1\n d16\n (center (p42:sp26 ph1) (p22 ph1):f3 )\n DELTA2 pl26:f3\n p19:gp1\n d16\n 4u BLKGRAD \n\n ; acquisition\n go=2 ph31 cpd3:f3\n d11 do:f3 mc #0 to 2 \n F1PH(ip3, id0)\nexit\n \n\nph1=0 \nph2=1\nph3=0 2\nph4=0 0 2 2\nph5=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph31=0 2 2 0\n \n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB low power decoupling\n;sp13: f2 channel - shaped pulse 180 degree (adiabatic)\n;sp25: f1 channel - shaped pulse 90 degree (Pc9_4_90.1000)\n;sp26: f1 channel - shaped pulse 180 degree (Reburp.1000)\n;sp27: f1 channel - shaped pulse 90 degree (Pc9_4_90.1000)\n; for time reversed pulse\n;sp30: f1 channel - shaped pulse 180 degree (Bip720,50,20.1)\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p16: homospoil\/gradient pulse [1 msec]\n;p19: gradient pulse 2 [500 usec]\n;p21: f3 channel - 90 degree high power pulse\n;p22: f3 channel - 180 degree high power pulse\n;p29: gradient pulse 3 [250 usec]\n;p41: f1 channel - 90 degree shaped pulse for excitation\n; Pc9_4_90.1000 (2230 usec at 600 MHz)\n;p42: f1 channel - 180 degree shaped pulse for refocusing\n; Reburp.1000 (1680 usec at 600 MHz)\n;p43: f1 channel - 90 degree shaped pulse for excitation\n; Bip720,50,20.1 (200us at 600 MHz)\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d11: delay for disk I\/O [30 msec]\n;d16: delay for homospoil\/gradient recovery\n;d26: 1\/(4J(NH))\n;d63: set to zero unless DELTA becomes negative\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst41: compensation of coupling evolution during p41\n; Pc9_4_90.1000: 0.514\n;cnst42: compensation of coupling evolution during p42\n; Reburp.1000: 0.475\n;NS: 2 * n\n;DS: >= 16\n;aq: <= 50 msec (or <100ms with d1>100ms)\n;td1: number of experiments\n;FnMODE: echo-antiecho\n;cpd3: decoupling according to sequence defined by cpdprg3: garp4.p62\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n;for z-only gradients:\n;gpz1: 8%\n;gpz2: 13% for N-15\n;gpz3: -7%\n\n;use gradient files: \n;gpnam1: SMSQ10.50\n;gpnam2: SMSQ10.50\n;gpnam3: SMSQ10.50\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with \n; option -DLABEL_CN (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n","old_contents":";BEST-15N HSQC, using PC-9 shapes for all 90deg pulses on Hn\n;Chris W, Aug 2018\n;\n;b_hsqcf3gpph.cw\n;avance-version (08\/01\/24)\n;(best)-HSQC\n;2D H-1\/X correlation via double inept transfer\n; using sensitivity improvement\n;phase sensitive using Echo\/Antiecho-TPPI gradient selection\n;with decoupling during acquisition\n;using f3 - channel\n;with gradients in back-inept\n;\n;(A.G. Palmer III, J. Cavanagh, P.E. Wright & M. Rance, J. Magn.\n; Reson. 93, 151-170 (1991) )\n;(L.E. Kay, P. Keifer & T. Saarinen, J. Am. Chem. Soc. 114,\n; 10663-5 (1992) )\n;(J. Schleucher, M. Schwendinger, M. Sattler, P. Schmidt,\n; O. Schedletzky, S.J. Glaser, O.W. Sorensen & C. Griesinger, \n; J. Biomol. NMR 4, 301-306 (1994) )\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"p22=p21*2\"\n\"d11=30m\"\n\"d12=20u\"\n\"d26=1s\/(cnst4*4)\"\n\n\"d0=inf1\/2-2*0.6366*p21\"\n\"in0=inf1\"\n\n\"DELTA1=d26-p19-d16-p41*cnst41-p42*cnst42\"\n\"DELTA2=DELTA1+p41*cnst41-4u-de\"\n\n\"spoff25=bf1*(cnst19\/1000000)-o1\"\n\"spoff26=bf1*(cnst19\/1000000)-o1\"\n\"spoff27=bf1*(cnst19\/1000000)-o1\"\n\"d42=p42\"\n\n\n1 ze\n d11 pl26:f3 pl0:f1\n2 d11 do:f3\n d1\n 50u UNBLKGRAD\n 4u pl3:f3\n\n ; first INEPT\n (p41:sp25 ph1)\n DELTA1\n p19:gp1\n d16\n (center (p42:sp26 ph1) (p22 ph1):f3 )\n DELTA1\n p19:gp1\n d16\n (p41:sp27 ph2):f1\n\n ; zz filter\n p16:gp2\n d16\n\n ; t1 evolution\n# ifdef LABEL_CN\n (center\n (p42:sp26 ph5):f1\n (p8:sp13 ph1):f2\n (d42*0.5 p21 ph3 d0 p21 ph4 d42*0.5):f3\n )\n# else\n (center\n (p42:sp26 ph5):f1\n (d42*0.5 p21 ph3 d0 p21 ph4 d42*0.5):f3\n )\n# endif \/*LABEL_CN*\/\n\n ; zz filter\n p16:gp3\n d16\n\n ; retro-INEPT\n (p41:sp25 ph1)\n DELTA1\n p19:gp1\n d16\n (center (p42:sp26 ph1) (p22 ph1):f3 )\n DELTA2 pl26:f3\n p19:gp1\n d16\n 4u BLKGRAD \n\n ; acquisition\n go=2 ph31 cpd3:f3\n d11 do:f3 mc #0 to 2 \n F1PH(ip3, id0)\nexit\n \n\nph1=0 \nph2=1\nph3=0 2\nph4=0 0 2 2\nph5=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph31=0 2 2 0\n \n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB low power decoupling\n;sp13: f2 channel - shaped pulse 180 degree (adiabatic)\n;sp25: f1 channel - shaped pulse 90 degree (Pc9_4_90.1000)\n;sp26: f1 channel - shaped pulse 180 degree (Reburp.1000)\n;sp27: f1 channel - shaped pulse 90 degree (Pc9_4_90.1000)\n; for time reversed pulse\n;sp30: f1 channel - shaped pulse 180 degree (Bip720,50,20.1)\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p16: homospoil\/gradient pulse [1 msec]\n;p19: gradient pulse 2 [500 usec]\n;p21: f3 channel - 90 degree high power pulse\n;p22: f3 channel - 180 degree high power pulse\n;p29: gradient pulse 3 [250 usec]\n;p41: f1 channel - 90 degree shaped pulse for excitation\n; Pc9_4_90.1000 (2230 usec at 600 MHz)\n;p42: f1 channel - 180 degree shaped pulse for refocusing\n; Reburp.1000 (1680 usec at 600 MHz)\n;p43: f1 channel - 90 degree shaped pulse for excitation\n; Bip720,50,20.1 (200us at 600 MHz)\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d11: delay for disk I\/O [30 msec]\n;d16: delay for homospoil\/gradient recovery\n;d26: 1\/(4J(NH))\n;d63: set to zero unless DELTA becomes negative\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst41: compensation of coupling evolution during p41\n; Pc9_4_90.1000: 0.514\n;cnst42: compensation of coupling evolution during p42\n; Reburp.1000: 0.475\n;NS: 2 * n\n;DS: >= 16\n;aq: <= 50 msec (or <100ms with d1>100ms)\n;td1: number of experiments\n;FnMODE: echo-antiecho\n;cpd3: decoupling according to sequence defined by cpdprg3: garp4.p62\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n;for z-only gradients:\n;gpz1: 8%\n;gpz2: 13% for N-15\n;gpz3: -7%\n\n;use gradient files: \n;gpnam1: SMSQ10.50\n;gpnam2: SMSQ10.50\n;gpnam3: SMSQ10.50\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with \n; option -DLABEL_CN (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"dbc4b6d9e14c1474729c1ce77afc8df6c4c9c14d","subject":"New sample","message":"New sample\n","repos":"ninjabyte\/ClawCompiler,ninjabyte\/ClawCompiler","old_file":"sample.cw","new_file":"sample.cw","new_contents":"--pong 128\n\n--ball\nvar ballx = 64\nvar bally = 64\nvar dx = 1 --true\nvar dy = 1 --true\n\n-- peddle left\nvar lx = 5\nvar ly = 1\nvar lw = 5\nvar lh = 10\n\n-- peddle right\nvar rx = 118\nvar ry = 1\nvar rw = 5\nvar rh = 10\n\nvar gameloop = 1 --true\nwhile gameloop\n\tupdate()\n\tdraw()\nend\n\nfunction draw()\n\tcircle(ballx,bally,4) --(x,y,radius)\n\trect(lx,ly,lw,lh) --(x,y,width,height)\n\trect(rx,ry,rw,rh) --(x,y,width,height)\n\tline(64,0,64,128)\nend\n\nfunction update()\n\tif dx --if true\n\t\tballx += 1\n\telse\n\t\tballx -= 1\n\n\tif dy --if true\n\t\tbally += 1\n\telse\n\t\tbally -= 1\n\n\tif ballx < 1 || ballx > 127\n\t\tdx = !dx\n\tif bally < 1 || bally > 127\n\t\tdy = !dy\n\n\tif bally < ly\n\t\tly -= 1\n\telseif bally > ly+lh\n\t\tly +=1\n\n\tif bally < ry\n\t\try -= 1\n\telseif bally > ry+rh\n\t\try +=1\n\n\tif ballx > lx && ballx < lx+lw && bally > ly && bally < ly+lh\n\t\tdx = 1 --true \n\tif ballx > rx && ballx < rx+rw && bally > ry && bally < ry+rh\n\t\tdx = 0 --false\nend","old_contents":"var test = 0","returncode":0,"stderr":"","license":"bsd-3-clause","lang":"Redcode"} {"commit":"050e98a527f7328a2aafe1209071ec6749fc806e","subject":"correcting cpmghmqcet.cw","message":"correcting cpmghmqcet.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"cpmghmqcet.cw","new_file":"cpmghmqcet.cw","new_contents":"","old_contents":"","returncode":0,"stderr":"unknown","license":"mit","lang":"Redcode"} {"commit":"010300f14dc71e9d1a74f6563c5fdc5736c38e31","subject":"fixing b-zq-trosy","message":"fixing b-zq-trosy\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"b_trosy_hzdqc.cw","new_file":"b_trosy_hzdqc.cw","new_contents":";BEST-TROSY-H(Z\/D)QC\n;Chris Waudby, June 2018\n;\n;options:\n; -DDQ = HDQC (otherwise runs HZQC)\n; -DONE_D = first-row\n; -DOFFRES_PRESAT = presat, pl9 on cnst21 (Hz bf)\n\nprosol relations=\n\n#include \n#include \n#include \n\n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d21=1s\/(cnst4*4)\"\n\n\"p22=p21*2\"\n\n\"in0=inf1\"\n# ifdef ONE_D\n\"d0=2u\"\n#else\n\"d0=in0\/2-p21*4\/3.1415\"\n# endif \/*ONE_D*\/\n\n\"d2=p39-p39*cnst39-0.3633*p21\"\n\"d3=0.5*p40-0.3633*p21\"\n\"DELTA1=d21-p39*cnst39-p40*0.5-p16-d16-4u\"\n\"DELTA2=d21-0.3633*p21-p16-d16-4u-0.5*p40\"\n\"DELTA3=d21-p40-p16-d16-4u\"\n\"DELTA4=d21-0.5*p40-p16-d16-4u-p21-de\"\n\"acqt0=de\"\n\n\n# ifdef OFFRES_PRESAT\n \"TAU=d1-d11-60u-d12*2-d13-d12-50u-p21-p16-d16-4u\"\n# else\n \"TAU=d1-d11-d12-50u-p21-p16-d16-4u\"\n# endif \/*OFFRES_PRESAT*\/\n\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\n\n\"l0=1\" ; loop counter for shifting 1H 180 pulse between echo\/anti-echoes\n\n\n1 ze \n d11 \n2 d11 \n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n TAU cw:f1 ph1\n d13 do:f1\n d12 pl1:f1\n 30u fq=0:f1\n# else\n TAU\n# endif \/*OFFRES_PRESAT*\/\n\n3 d12 pl3:f3\n 50u UNBLKGRAD\n\n ; purge Nz\n (p21 ph1):f3\n 4u\n p16:gp0\n d16\n\n ; begin main sequence\n if \"l0 %2 == 1\"\n {\n (lalign (p39:sp23 ph1) (d2 p21 ph11):f3 ) \n }\n else\n {\n (lalign (p39:sp23 ph1) (d2 p21 ph21):f3 ) \n }\n\n DELTA1\n 4u\n p16:gp1\n d16\n (center (p40:sp24 ph1) (p22 ph12):f3 )\n 4u\n p16:gp1\n d16\n\n\n if \"l0 %2 == 1\"\n {\n (ralign (p40:sp24 ph1) (DELTA2 p21 ph13 d0 p21 ph1 d3):f3 )\n DELTA3\n }\n else\n {\n DELTA3\n (lalign (p40:sp24 ph1) (d3 p21 ph23 d0 p21 ph1 DELTA2):f3 )\n }\n 4u\n p16:gp2\n d16\n (center (p40:sp24 ph1) (p22 ph1):f3 )\n 4u\n p16:gp2\n d16\n DELTA4 BLKGRAD\n (p21 ph14):f3\n\n go=2 ph31 \n d11 mc #0 to 2 \n F1EA(iu0 & ip13*2 & ip14*2, id0)\n\nexit \n \nph1=0 \nph11=2 0 3 1\nph21=2 0 1 3\nph12=0 \n#ifdef DQ\nph13=1 3 2 0\nph23=1 3 0 2\nph14=3\n#else \/* ZQ *\/\nph13=1 3 0 2\nph23=1 3 2 0\nph14=1\n#endif\nph31=0 2 3 1\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB decoupling (low power)\n;sp23: f1 channel - shaped pulse 120 degree \n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n; (or Q5.1000 (90o) (2.0ms at 600.13 MHz) )\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) = in0\/2-p21*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(4J)NH\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_90.1000: 0.514\n; Pc9_4_120.1000: 0.529\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/ SW(N) = 2 * DW(N)\n;nd0: 1\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: Echo-AntiEcho\n\n\n;use gradient ratio:\tgp 0 : gp 1 : gp 2\n;\t\t\t-16 : 11 : 7\n\n\n;for z-only gradients:\n;gpz0: -16%\n;gpz1: 11%\n;gpz2: 7%\n\n;use gradient files: \n;gpnam0: SMSQ10.100\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n\n","old_contents":";BEST-TROSY-H(Z\/D)QC\n;Chris Waudby, June 2018\n;\n;options:\n; -DDQ = HDQC (otherwise runs HZQC)\n; -DONE_D = first-row\n; -DOFFRES_PRESAT = presat, pl9 on cnst21 (Hz bf)\n\nprosol relations=\n\n#include \n#include \n#include \n\n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d21=1s\/(cnst4*4)\"\n\n\"p22=p21*2\"\n\n\"in0=inf1\"\n# ifdef ONE_D\n\"d0=2u\"\n#else\n\"d0=in0\/2-p21*4\/3.1415\"\n# endif \/*ONE_D*\/\n\n\"d2=p39-p39*cnst39-0.3633*p21\"\n\"d3=0.5*p40-0.3633*p21\"\n\"DELTA1=d21-p39*cnst39-p40*0.5-p16-d16-4u\"\n\"DELTA2=d21-0.3633*p21-p16-d16-4u-0.5*p40\"\n\"DELTA3=d21-p40-p16-d16-4u\"\n\"DELTA4=d21-0.5*p40-p16-d16-4u-p21-de\"\n\"acqt0=de\"\n\n\n# ifdef OFFRES_PRESAT\n \"TAU=d1-d11-60u-d12*2-d13-d12-50u-p21-p16-d16-4u\"\n# else\n \"TAU=d1-d11-d12-50u-p21-p16-d16-4u\"\n# endif \/*OFFRES_PRESAT*\/\n\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\n\n\"l0=1\" ; loop counter for shifting 1H 180 pulse between echo\/anti-echoes\n\n\n1 ze \n d11 \n2 d11 \n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n TAU cw:f1 ph29\n d13 do:f1\n d12 pl1:f1\n 30u fq=0:f1\n# else\n TAU\n# endif \/*OFFRES_PRESAT*\/\n\n3 d12 pl3:f3\n 50u UNBLKGRAD\n\n ; purge Nz\n (p21 ph1):f3\n 4u\n p16:gp0\n d16\n\n ; begin main sequence\n if \"l0 %2 == 1\"\n {\n (lalign (p39:sp23 ph1) (d2 p21 ph11):f3 ) \n }\n else\n {\n (lalign (p39:sp23 ph1) (d2 p21 ph21):f3 ) \n }\n\n DELTA1\n 4u\n p16:gp1\n d16\n (center (p40:sp24 ph1) (p22 ph12):f3 )\n 4u\n p16:gp1\n d16\n\n\n if \"l0 %2 == 1\"\n {\n (ralign (p40:sp24 ph1) (DELTA2 p21 ph13 d0 p21 ph1 d3):f3 )\n DELTA3\n }\n else\n {\n DELTA3\n (lalign (p40:sp24 ph1) (d3 p21 ph23 d0 p21 ph1 DELTA2):f3 )\n }\n 4u\n p16:gp2\n d16\n (center (p40:sp24 ph1) (p22 ph1):f3 )\n 4u\n p16:gp2\n d16\n DELTA4 BLKGRAD\n (p21 ph14):f3\n\n go=2 ph31 \n d11 mc #0 to 2 \n F1EA(iu0 & ip13*2 & ip14*2, id0)\n\nexit \n \nph1=0 \nph11=2 0 3 1\nph21=2 0 1 3\nph12=0 \n#ifdef DQ\nph13=1 3 2 0\nph23=1 3 0 2\nph14=3\n#else \/* ZQ *\/\nph13=1 3 0 2\nph23=1 3 2 0\nph14=1\n#endif\nph31=0 2 3 1\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB decoupling (low power)\n;sp23: f1 channel - shaped pulse 120 degree \n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n; (or Q5.1000 (90o) (2.0ms at 600.13 MHz) )\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) = in0\/2-p21*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(4J)NH\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_90.1000: 0.514\n; Pc9_4_120.1000: 0.529\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/ SW(N) = 2 * DW(N)\n;nd0: 1\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: Echo-AntiEcho\n\n\n;use gradient ratio:\tgp 0 : gp 1 : gp 2\n;\t\t\t-16 : 11 : 7\n\n\n;for z-only gradients:\n;gpz0: -16%\n;gpz1: 11%\n;gpz2: 7%\n\n;use gradient files: \n;gpnam0: SMSQ10.100\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"92cb9990e03f3244fc4e97ebfdfff531e3c4ec5d","subject":"tweaking Nz exsy for baseopt and calculating vdmin","message":"tweaking Nz exsy for baseopt and calculating vdmin\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hsqc_Nz_exsy.cw","new_file":"hsqc_Nz_exsy.cw","new_contents":";hsqc_Nz_exsy.cw\n;Nz exchange\n;\n;Chris Waudby, Sep 2012\n;\n;adapted from Farrow et al. (1994)\n;\n;run as pseudo-3D\n;mixing times in seconds from vd-list\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n;$DIM=3D\naqseq 312\n\ndefine delay vdmin\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\"d4=1s\/(cnst4*4)-p19-d16-larger(p21,p1)\"\n\"d5=1s\/(cnst4*4)-p19-d16-p11-4u-larger(p21,p1)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d15=50u\"\n\n\"d0=0u\"\n\n\"DELTA1=1s\/(cnst4*4)-p19-d16-p21\"\n\n\"in0=inf2\"\n\n\"vdmin=8u+2*p19+2*d16\"\n\n\"acqt0=0.6366*p1\"\n\n1 ze\n vdmin\n d11 pl16:f3\n d12 BLKGRAD\n2 d1 do:f3\n3 d12 pl3:f3\n\n ; calculate time for exchange delay\n 10u\n \"d21=vd-8u-2*p19-2*d16\"\n 10u\n\n ; Nz spoiler\n (p21 ph4):f3\n d15 UNBLKGRAD\n p19:gp1\n d16 pl1:f1\n\n ; first INEPT transfer\n (p1 ph4):f1\n p19:gp2\n d16\n d4\n (center (p2 ph4):f1 (p22 ph4):f3)\n d4\n p19:gp2\n d16\n\n (p1 ph1):f1\n 4u pl0:f1\n (p11:sp1 ph2):f1\n 4u pl1:f1\n\n p19:gp3\n d16\n\n (p21 ph5):f3\n\n p19:gp8\n d16\n\n#ifdef LABEL_CN\n (center\n (p2 ph4):f1\n (p8:sp13 ph1):f2\n (DELTA1 d0 p22 ph6 DELTA1):f3\n )\n#else\n (center\n (p2 ph4):f1\n (DELTA1 d0 p22 ph6 DELTA1):f3\n )\n#endif \/*LABEL_CN*\/\n\n p19:gp8\n d16\n\n (p21 ph1):f3\n\n 4u\n p19:gp4 ;Nz spoiler\n d16 BLKGRAD\n\n d21 ;EXSY exchange delay\n\n 4u UNBLKGRAD\n p19:gp5 ;Nz spoiler\n d16\n\n (p21 ph4):f3\n\n p19:gp6\n d16\n d4\n (center (p2 ph4):f1 (p22 ph4):f3)\n d4\n p19:gp6\n d16\n\n (p21 ph1):f3\n 4u pl0:f1\n (p11:sp1 ph7):f1\n 4u pl1:f1\n (p1 ph8):f1\n\n p19:gp7\n d16\n d5 pl0:f1\n (p11:sp1 ph9):f1\n 4u pl1:f1\n (center (p2 ph10):f1 (p22 ph4):f3 )\n 4u pl0:f1\n (p11:sp1 ph9):f1\n d5 pl16:f3\n p19:gp7\n d16 BLKGRAD\n\n go=2 ph31 cpd3:f3\n d1 do:f3 mc #0 to 2\n F1QF(ivd)\n F2PH(ip5, id0)\n\nexit\n\nph1= 1\nph2= 2\nph3= 3\nph4= 0\nph5= 0\nph6= 0 1 2 3\nph7= 0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph8= 0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph9= 0 0 0 0 2 2 2 2\nph10=2 2 2 2 0 0 0 0\nph31=0 2 0 2 0 2 0 2 2 0 2 0 2 0 2 0\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl16 : f3 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p21 : f3 channel - 90 degree high power pulse\n;p22 : f3 channel - 180 degree high power pulse\n;p11 : f1 channel - water flipback [1 ms]\n;p16 : watergate gradient\n;p19 : spoiler gradient [500-900 us]\n;sp1 : f1 channel - power level for water flipback\n;spnam1 : sinc1.1000\n;sp13: f2 channel - shaped pulse 180 degree (adiabatic)\n;d1 : relaxation delay; 1-5 * T1\n;d16 : gradient recovery delay [200usec]\n;d21 : exsy exchange delay (set from vdlist)\n;cnst4: = J(NH)\n;inf2: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(1 * SW(X)) = 2 * DW(X)\n;nd0: 1\n;NS: 6 * n (strange bug despite phase cycle)\n;DS: 6 * n\n;td1: number of experiments\n;FnMODE: States-TPPI\n;cpd3: decoupling according to sequence defined by cpdprg3\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n;gpz1: Eqm Nz crush [5 %]\n;gpz2: 180 pair [8 %]\n;gpz3: HzNz spoil [15 %]\n;gpz4: Nz spoil [-20 %]\n;gpz5: Nz spoil [-20 %]\n;gpz6: 180 pair [16 %]\n;gpz7: HzNz crush [51 %]\n;gpz8: 180 pair [13.17 %]\n\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n;gpnam6: SMSQ10.100\n;gpnam7: SMSQ10.100\n;gpnam8: SMSQ10.100\n","old_contents":";hsqc_Nz_exsy.cw\n;Nz exchange\n;\n;Chris Waudby, Sep 2012\n;\n;adapted from Farrow et al. (1994)\n;\n;run as pseudo-3D\n;mixing times in seconds from vd-list\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n;$DIM=3D\naqseq 312\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\"d4=1s\/(cnst4*4)-p19-d16-larger(p21,p1)\"\n\"d5=1s\/(cnst4*4)-p19-d16-p11-4u-larger(p21,p1)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d15=50u\"\n\n\"d0=0u\"\n\n\"DELTA1=1s\/(cnst4*4)-p19-d16-p21\"\n\n\"in0=inf2\"\n\n1 ze\n d11 pl16:f3\n d12 BLKGRAD\n2 d1 do:f3\n3 d12 pl3:f3\n\n ; calculate time for exchange delay\n 10u\n \"d21=vd-8u-2*p19-2*d16\"\n 10u\n\n ; Nz spoiler\n (p21 ph4):f3\n d15 UNBLKGRAD\n p19:gp1\n d16 pl1:f1\n\n ; first INEPT transfer\n (p1 ph4):f1\n p19:gp2\n d16\n d4\n (center (p2 ph4):f1 (p22 ph4):f3)\n d4\n p19:gp2\n d16\n\n (p1 ph1):f1\n 4u pl0:f1\n (p11:sp1 ph2):f1\n 4u pl1:f1\n\n p19:gp3\n d16\n\n (p21 ph5):f3\n\n p19:gp8\n d16\n\n#ifdef LABEL_CN\n (center\n (p2 ph4):f1\n (p8:sp13 ph1):f2\n (DELTA1 d0 p22 ph6 DELTA1):f3\n )\n#else\n (center\n (p2 ph4):f1\n (DELTA1 d0 p22 ph6 DELTA1):f3\n )\n#endif \/*LABEL_CN*\/\n\n p19:gp8\n d16\n\n (p21 ph1):f3\n\n 4u\n p19:gp4 ;Nz spoiler\n d16 BLKGRAD\n\n d21 ;EXSY exchange delay\n\n 4u UNBLKGRAD\n p19:gp5 ;Nz spoiler\n d16\n\n (p21 ph4):f3\n\n p19:gp6\n d16\n d4\n (center (p2 ph4):f1 (p22 ph4):f3)\n d4\n p19:gp6\n d16\n\n (p21 ph1):f3\n 4u pl0:f1\n (p11:sp1 ph7):f1\n 4u pl1:f1\n (p1 ph8):f1\n\n p19:gp7\n d16\n d5 pl0:f1\n (p11:sp1 ph9):f1\n 4u pl1:f1\n (center (p2 ph10):f1 (p22 ph4):f3 )\n 4u pl0:f1\n (p11:sp1 ph9):f1\n d5 pl16:f3\n p19:gp7\n d16 BLKGRAD\n\n go=2 ph31 cpd3:f3\n d1 do:f3 mc #0 to 2\n F1QF(ivd)\n F2PH(ip5, id0)\n\nexit\n\nph1= 1\nph2= 2\nph3= 3\nph4= 0\nph5= 0\nph6= 0 1 2 3\nph7= 0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph8= 0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph9= 0 0 0 0 2 2 2 2\nph10=2 2 2 2 0 0 0 0\nph31=0 2 0 2 0 2 0 2 2 0 2 0 2 0 2 0\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl16 : f3 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p21 : f3 channel - 90 degree high power pulse\n;p22 : f3 channel - 180 degree high power pulse\n;p11 : f1 channel - water flipback [1 ms]\n;p16 : watergate gradient\n;p19 : spoiler gradient [500-900 us]\n;sp1 : f1 channel - power level for water flipback\n;spnam1 : sinc1.1000\n;sp13: f2 channel - shaped pulse 180 degree (adiabatic)\n;d1 : relaxation delay; 1-5 * T1\n;d16 : gradient recovery delay [200usec]\n;d21 : exsy exchange delay (set from vdlist)\n;cnst4: = J(NH)\n;inf2: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(1 * SW(X)) = 2 * DW(X)\n;nd0: 1\n;NS: 6 * n (strange bug despite phase cycle)\n;DS: 6 * n\n;td1: number of experiments\n;FnMODE: States-TPPI\n;cpd3: decoupling according to sequence defined by cpdprg3\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n;gpz1: Eqm Nz crush [5 %]\n;gpz2: 180 pair [8 %]\n;gpz3: HzNz spoil [15 %]\n;gpz4: Nz spoil [-20 %]\n;gpz5: Nz spoil [-20 %]\n;gpz6: 180 pair [16 %]\n;gpz7: HzNz crush [51 %]\n;gpz8: 180 pair [13.17 %]\n\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n;gpnam6: SMSQ10.100\n;gpnam7: SMSQ10.100\n;gpnam8: SMSQ10.100\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"507b5eb8197da557ff8fc4696e3a4d35bfc3b423","subject":"hmqcgpphpr_1HT2.cw: loop over whole experiment (times l0)","message":"hmqcgpphpr_1HT2.cw: loop over whole experiment (times l0)\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hmqcgpphpr_1HT2.cw","new_file":"hmqcgpphpr_1HT2.cw","new_contents":";methyl 1H T2 measurement\n;option for (pseudo)1D measurement only (-DONE_D)\n;L2 line (Tugarinov & Kay 2006)\n;\n;avance-version (07\/04\/04)\n;HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;A. Bax, R.H. Griffey & B.L. Hawkins, J. Magn. Reson. 55, 301 (1983)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d3=1s\/(cnst2*8)-p17-d16-larger(p1,p3)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n#ifndef ONE_D\n\"in0=inf2\/2\"\n\"d0=in0\/2-0.63662*p3-2*p1\"\n#endif\n\n\"DELTA1=d2-p16-d16\"\n\"DELTA2=d2-p16-d16-d12-4u-de+0.6366*p1\"\n\ndefine delay vdmin\n\"vdmin=4*(p1+p3+4u+p17+d16)\"\n\n\"acqt0=de\"\nbaseopt_echo\n\n#ifndef ONE_D\naqseq 312\n#endif\n\n1 ze \n vdmin\n d11 pl12:f2\n2 d11 do:f2\n 4u BLKGRAD\n\n 20u\n \"TAU1=vd*0.25-4u-p17-d16-p3\"\n \"TAU2=vd*0.25-p3-p1\"\n \"TAU3=vd*0.25-p1-4u-p17-d16-p3\"\n \"TAU4=vd*0.25-p3\"\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n# endif \/*OFFRES_PRESAT*\/\n\n ; relaxation period\n d12 pl9:f1\n d1 cw:f1 ph29\n d13 do:f1\n d12 pl1:f1 pl2:f2\n 30u fq=0:f1\n 50u UNBLKGRAD\n\n (p3 ph1):f2 ; crush eq'm 13C magnetisation\n d13\n p16:gp1\n d16\n\n ; start main sequence\n (p1 ph1):f1 ; INEPT\n DELTA1\n p16:gp2\n d16\n\n ; purge element\n (p3 ph11):f2\n d3\n p17:gp3\n d16\n (center (p2 ph1):f1 (p4 ph1):f2 )\n d3\n p17:gp3\n d16\n (p3 ph12):f2 \n\n ; t1 evolution\n#ifndef ONE_D\n d0\n#endif\n (p1 ph2):f1\n (p2 ph1):f1\n (p1 ph2):f1\n#ifndef ONE_D\n d0\n#endif\n (p3 ph13):f2\n\n ; relaxation period\n 4u\n p17:gp4\n d16\n TAU1\n (p4 ph1):f2\n TAU2\n (p2 ph1):f1\n 4u\n p17:gp4\n d16\n TAU3\n (p4 ph1):f2\n TAU4\n\n ; back-transfer\n d12 pl12:f2\n p16:gp2\n d16\n 4u BLKGRAD\n DELTA2\n\n ; acquisition\n go=2 ph31 cpd2:f2 \n\n#ifdef ONE_D\n d11 do:f2 mc #0 to 2\n F1QF(ivd)\n#else\n d11 do:f2 mc #0 to 2\n F1QF(ivd)\n F2PH(ip13 & ip29, id0)\n#endif \/* ONE_D *\/\n\n ; repeat whole experiment\n lo to 2 times l0\n\n 4u BLKGRAD\nexit \n \n\nph1= 0 \nph2= 1 \nph11= 0 2\nph12= 1 1 3 3\nph13= 0\nph29=0\nph31=0 2\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p17: gradient pulse [300 usec]\n;p22 : f3 channel - 180 degree high power pulse\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d3 : 1\/(8J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;l0: number of repeats for entire experiment\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 7%\n;gpz3: -40%\n;gpz4: 29%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.32\n;gpnam4: SMSQ10.32\n ;preprocessor-flags-start\n;SINGLEDWELL: for initial sampling delay of one dwell-time with \n;\t option -DSINGLEDWELL (eda: ZGOPTNS)\n;OFFRES_PRESAT: for off-resonance presaturation, set cnst21=o1(water)\n;\t option -DOFFRES_PRESAT (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n;$Id: hmqcphpr,v 1.4 2007\/04\/11 13:34:30 ber Exp $\n","old_contents":";methyl 1H T2 measurement\n;option for (pseudo)1D measurement only (-DONE_D)\n;L2 line (Tugarinov & Kay 2006)\n;\n;avance-version (07\/04\/04)\n;HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;A. Bax, R.H. Griffey & B.L. Hawkins, J. Magn. Reson. 55, 301 (1983)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d3=1s\/(cnst2*8)-p17-d16-larger(p1,p3)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n#ifndef ONE_D\n\"in0=inf2\/2\"\n\"d0=in0\/2-0.63662*p3-2*p1\"\n#endif\n\n\"DELTA1=d2-p16-d16\"\n\"DELTA2=d2-p16-d16-d12-4u-de+0.6366*p1\"\n\ndefine delay vdmin\n\"vdmin=4*(p1+p3+4u+p17+d16)\"\n\n\"acqt0=de\"\nbaseopt_echo\n\n#ifndef ONE_D\naqseq 312\n#endif\n\n1 ze \n vdmin\n d11 pl12:f2\n2 d11 do:f2\n 4u BLKGRAD\n\n 20u\n \"TAU1=vd*0.25-4u-p17-d16-p3\"\n \"TAU2=vd*0.25-p3-p1\"\n \"TAU3=vd*0.25-p1-4u-p17-d16-p3\"\n \"TAU4=vd*0.25-p3\"\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n# endif \/*OFFRES_PRESAT*\/\n\n ; relaxation period\n d12 pl9:f1\n d1 cw:f1 ph29\n d13 do:f1\n d12 pl1:f1 pl2:f2\n 30u fq=0:f1\n 50u UNBLKGRAD\n\n (p3 ph1):f2 ; crush eq'm 13C magnetisation\n d13\n p16:gp1\n d16\n\n ; start main sequence\n (p1 ph1):f1 ; INEPT\n DELTA1\n p16:gp2\n d16\n\n ; purge element\n (p3 ph11):f2\n d3\n p17:gp3\n d16\n (center (p2 ph1):f1 (p4 ph1):f2 )\n d3\n p17:gp3\n d16\n (p3 ph12):f2 \n\n ; t1 evolution\n#ifndef ONE_D\n d0\n#endif\n (p1 ph2):f1\n (p2 ph1):f1\n (p1 ph2):f1\n#ifndef ONE_D\n d0\n#endif\n (p3 ph13):f2\n\n ; relaxation period\n 4u\n p17:gp4\n d16\n TAU1\n (p4 ph1):f2\n TAU2\n (p2 ph1):f1\n 4u\n p17:gp4\n d16\n TAU3\n (p4 ph1):f2\n TAU4\n\n ; back-transfer\n d12 pl12:f2\n p16:gp2\n d16\n 4u BLKGRAD\n DELTA2\n\n ; acquisition\n go=2 ph31 cpd2:f2 \n\n#ifdef ONE_D\n d11 do:f2 mc #0 to 2\n F1QF(ivd)\n#else\n d11 do:f2 mc #0 to 2\n F1QF(ivd)\n F2PH(ip13 & ip29, id0)\n#endif \/* ONE_D *\/\n 4u BLKGRAD\nexit \n \n\nph1= 0 \nph2= 1 \nph11= 0 2\nph12= 1 1 3 3\nph13= 0\nph29=0\nph31=0 2\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p17: gradient pulse [300 usec]\n;p22 : f3 channel - 180 degree high power pulse\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d3 : 1\/(8J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 7%\n;gpz3: -40%\n;gpz4: 29%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.32\n;gpnam4: SMSQ10.32\n ;preprocessor-flags-start\n;SINGLEDWELL: for initial sampling delay of one dwell-time with \n;\t option -DSINGLEDWELL (eda: ZGOPTNS)\n;OFFRES_PRESAT: for off-resonance presaturation, set cnst21=o1(water)\n;\t option -DOFFRES_PRESAT (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n;$Id: hmqcphpr,v 1.4 2007\/04\/11 13:34:30 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"94fcdc37f87da4d06a5138b1a203aa948f655e55","subject":"add 13C 180 phase cycling to hmqcgpphpr_zqdqT2.cw","message":"add 13C 180 phase cycling to hmqcgpphpr_zqdqT2.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hmqcgpphpr_zqdqT2.cw","new_file":"hmqcgpphpr_zqdqT2.cw","new_contents":";methyl ZQ and DQ T2 measurement using HMQC with multiplet filter\n;Chris Waudby, July 2020\n;\n;set td2 = 6 * desired td (3 step cycle for ZQ\/DQ selection + 2 step cycle for multiplet suppression)\n;\n;avance-version (07\/04\/04)\n;HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;A. Bax, R.H. Griffey & B.L. Hawkins, J. Magn. Reson. 55, 301 (1983)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d3=1s\/(cnst2*8)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf2\"\n\"d0=2*0.63662*p3 + in0\/2\"\n\n; loop counter for ZQ\/DQ and E\/AE blocks\n\"l1 = 0\"\n\n\"acqt0=0\"\nbaseopt_echo\n\naqseq 321\n\n1 ze \n d11 pl12:f2\n2 d11 do:f2\n ; purge before d1\n 20u pl6:f1\n (2mp ph1):f1\n (3mp ph2):f1\n\n 4u BLKGRAD\n\n ; relaxation period, with off-res presat\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n d1 cw:f1 ph29\n d13 do:f1\n d12 pl1:f1 pl2:f2\n 30u fq=0:f1\n 50u UNBLKGRAD\n\n (p3 ph1):f2 ; crush eq'm 13C magnetisation\n d13\n p16:gp1\n d16\n\n ; start main sequence\n (p1 ph1):f1 ; INEPT\n \"DELTA1 = d2 - p1*0.6366\"\n DELTA1\n\n if \"l1 % 4 == 0\"\n {\n (p3 ph11):f2\n \"DELTA = d3 - p3\"\n DELTA\n (p3*2 ph12):f2\n \"DELTA = vd*0.5 + d0*0.5 - p3 - p1*2 - p19 - d16\"\n DELTA\n p19:gp2\n d16\n (p1 ph2):f1\n (p2 ph1):f1\n (p1 ph2):f1\n \"DELTA = d3 + d0*0.5 - p3 - p1*2\"\n DELTA\n (p3*2 ph13):f2\n p19:gp2\n d16\n \"DELTA = vd*0.5 - p3 - p19 - d16\"\n DELTA\n (p3 ph1):f2\n }\n\n if \"l1 % 4 == 1\"\n {\n (p3 ph11):f2\n (p3*2 ph12):f2\n \"DELTA = d3 - p3 + vd*0.5 + d0*0.5 - p3 - p1*2 - p19 - d16\"\n DELTA\n p19:gp2\n d16\n (p1 ph2):f1\n (p2 ph1):f1\n (p1 ph2):f1\n \"DELTA = d0*0.5 - p1*2\"\n DELTA\n (p3*2 ph13):f2\n p19:gp2\n d16\n \"DELTA = d3 - p3 + vd*0.5 - p3 - p19 - d16\"\n DELTA\n (p3 ph1):f2\n }\n\n if \"l1 % 4 == 2\"\n {\n (p3 ph11):f2\n \"DELTA = vd*0.5 - p3 - p19 - d16\"\n DELTA\n p19:gp2\n d16\n (p3*2 ph12):f2\n \"DELTA = d3 + d0*0.5 - p3 - p1*2\"\n DELTA\n (p1 ph2):f1\n (p2 ph1):f1\n (p1 ph2):f1\n p19:gp2\n d16\n \"DELTA = vd*0.5 + d0*0.5 - p3 - p1*2 - p19 - d16\"\n DELTA\n (p3*2 ph13):f2\n \"DELTA = d3 - p3\"\n DELTA\n (p3 ph1):f2\n }\n\n if \"l1 % 4 == 3\"\n {\n (p3 ph11):f2\n \"DELTA = vd*0.5 - p3 - p19 - d16 + d3 - p3\"\n DELTA\n p19:gp2\n d16\n (p3*2 ph12):f2\n \"DELTA = d0*0.5 - p1*2\"\n DELTA\n (p1 ph2):f1\n (p2 ph1):f1\n (p1 ph2):f1\n p19:gp2\n d16\n \"DELTA = vd*0.5 + d0*0.5 - p3 - p1*2 - p19 - d16 + d3 - p3\"\n DELTA\n (p3*2 ph13):f2\n (p3 ph1):f2\n }\n\n ; back-transfer\n \"DELTA2 = d2 - d12 - 4u\"\n DELTA2\n d12 pl12:f2\n 4u BLKGRAD\n\n ; acquisition\n go=2 ph31 cpd2:f2 \n\n d11 do:f2 mc #0 to 2\n F2I(ip11, 3, iu1, 2)\n F2EA(iu1, id0)\n F1QF(rd0 & rp11 & ru1 & ivd)\n\n 4u BLKGRAD\nexit \n \n\nph1= 0 \nph2= 1 \nph11= (3) 0\nph12=0 2\nph13=0 2\nph29=0\nph31=0\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p19: gradient pulse [300 usec]\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d3 : 1\/(8J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;l0: number of repeats for entire experiment\n;NS: 1 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 7%\n;gpz3: -40%\n;gpz4: 29%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.32\n;gpnam4: SMSQ10.32\n","old_contents":";methyl ZQ and DQ T2 measurement using HMQC with multiplet filter\n;Chris Waudby, July 2020\n;\n;set td2 = 6 * desired td (3 step cycle for ZQ\/DQ selection + 2 step cycle for multiplet suppression)\n;\n;avance-version (07\/04\/04)\n;HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;A. Bax, R.H. Griffey & B.L. Hawkins, J. Magn. Reson. 55, 301 (1983)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d3=1s\/(cnst2*8)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf2\"\n\"d0=2*0.63662*p3 + in0\/2\"\n\n; loop counter for ZQ\/DQ and E\/AE blocks\n\"l1 = 0\"\n\n\"acqt0=0\"\nbaseopt_echo\n\naqseq 321\n\n1 ze \n d11 pl12:f2\n2 d11 do:f2\n ; purge before d1\n 20u pl6:f1\n (2mp ph1):f1\n (3mp ph2):f1\n\n 4u BLKGRAD\n\n ; relaxation period, with off-res presat\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n d1 cw:f1 ph29\n d13 do:f1\n d12 pl1:f1 pl2:f2\n 30u fq=0:f1\n 50u UNBLKGRAD\n\n (p3 ph1):f2 ; crush eq'm 13C magnetisation\n d13\n p16:gp1\n d16\n\n ; start main sequence\n (p1 ph1):f1 ; INEPT\n \"DELTA1 = d2 - p1*0.6366\"\n DELTA1\n\n if \"l1 % 4 == 0\"\n {\n (p3 ph11):f2\n \"DELTA = d3 - p3\"\n DELTA\n (p3*2 ph1):f2\n \"DELTA = vd*0.5 + d0*0.5 - p3 - p1*2 - p19 - d16\"\n DELTA\n p19:gp2\n d16\n (p1 ph2):f1\n (p2 ph1):f1\n (p1 ph2):f1\n \"DELTA = d3 + d0*0.5 - p3 - p1*2\"\n DELTA\n (p3*2 ph1):f2\n p19:gp2\n d16\n \"DELTA = vd*0.5 - p3 - p19 - d16\"\n DELTA\n (p3 ph1):f2\n }\n\n if \"l1 % 4 == 1\"\n {\n (p3 ph11):f2\n (p3*2 ph1):f2\n \"DELTA = d3 - p3 + vd*0.5 + d0*0.5 - p3 - p1*2 - p19 - d16\"\n DELTA\n p19:gp2\n d16\n (p1 ph2):f1\n (p2 ph1):f1\n (p1 ph2):f1\n \"DELTA = d0*0.5 - p1*2\"\n DELTA\n (p3*2 ph1):f2\n p19:gp2\n d16\n \"DELTA = d3 - p3 + vd*0.5 - p3 - p19 - d16\"\n DELTA\n (p3 ph1):f2\n }\n\n if \"l1 % 4 == 2\"\n {\n (p3 ph11):f2\n \"DELTA = vd*0.5 - p3 - p19 - d16\"\n DELTA\n p19:gp2\n d16\n (p3*2 ph1):f2\n \"DELTA = d3 + d0*0.5 - p3 - p1*2\"\n DELTA\n (p1 ph2):f1\n (p2 ph1):f1\n (p1 ph2):f1\n p19:gp2\n d16\n \"DELTA = vd*0.5 + d0*0.5 - p3 - p1*2 - p19 - d16\"\n DELTA\n (p3*2 ph1):f2\n \"DELTA = d3 - p3\"\n DELTA\n (p3 ph1):f2\n }\n\n if \"l1 % 4 == 3\"\n {\n (p3 ph11):f2\n \"DELTA = vd*0.5 - p3 - p19 - d16 + d3 - p3\"\n DELTA\n p19:gp2\n d16\n (p3*2 ph1):f2\n \"DELTA = d0*0.5 - p1*2\"\n DELTA\n (p1 ph2):f1\n (p2 ph1):f1\n (p1 ph2):f1\n p19:gp2\n d16\n \"DELTA = vd*0.5 + d0*0.5 - p3 - p1*2 - p19 - d16 + d3 - p3\"\n DELTA\n (p3*2 ph1):f2\n (p3 ph1):f2\n }\n\n ; back-transfer\n \"DELTA2 = d2 - d12 - 4u\"\n DELTA2\n d12 pl12:f2\n 4u BLKGRAD\n\n ; acquisition\n go=2 ph31 cpd2:f2 \n\n d11 do:f2 mc #0 to 2\n F2I(ip11, 3, iu1, 2)\n F2EA(iu1, id0)\n F1QF(rd0 & rp11 & ru1 & ivd)\n\n 4u BLKGRAD\nexit \n \n\nph1= 0 \nph2= 1 \nph11= (3) 0\nph29=0\nph31=0\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p19: gradient pulse [300 usec]\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d3 : 1\/(8J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;l0: number of repeats for entire experiment\n;NS: 1 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 7%\n;gpz3: -40%\n;gpz4: 29%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.32\n;gpnam4: SMSQ10.32\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"491c66dba1d655e9b7fdd006ce8eca34f4c497c5","subject":"updating comments for sfhmqcf2gpph.nuws.cw","message":"updating comments for sfhmqcf2gpph.nuws.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"sfhmqcf2gpph.nuws.cw","new_file":"sfhmqcf2gpph.nuws.cw","new_contents":";sfhmqcf2gpph.nuws.cw\n;1H,13C SOFAST HMQC\n;switch on NUWS with -DNUWS\n;option for first-increment only with -DONE_D \n;with apodisation-weighted sampling\n;with exorcycle on 1H 180\n;phase sensitive\n;with decoupling during acquisition\n;\n;set sampling schedule via vclist:\n; total number of scans = ns * c\n; add one to first point of vclist to allow for dummy scans\n;\n;modified Chris Waudby 10\/10\/16\n;\n;P.Schanda and B. Brutscher, J. Am. Chem. Soc. 127, 8014 (2005)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n#ifdef NUWS\ndefine loopcounter dsFlag\n; dsFlag starts as 1, will be set to zero after first set of dummy scans is completed\n\"dsFlag=1\"\n#endif \/* NUWS *\/\n\n\"d11=30m\"\n\"d12=20u\"\n\"d21=1s\/(cnst2*2)\"\n\n\n\"in0=inf1\"\n\n\"d0=in0\/2-p3*4\/3.1415\"\n\n\n\"DELTA1=d21-p16-d16-p39*cnst39\"\n\"DELTA2=p39*cnst39-de-4u\"\n\"acqt0=de\"\n\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\n\n1 ze\n d11 pl12:f2\n2 d1 do:f2\n3 d12 pl2:f2\n 50u UNBLKGRAD\n\n ; purge equilibrium 13C\n (p3 ph1):f2\n 4u\n p16:gp2\n d16\n\n (p39:sp23 ph1):f1\n p16:gp1\n d16\n\n#ifdef ONE_D\n (center (p40:sp24 ph2):f1 (DELTA1 p3 ph3 0.1u p3 ph4 DELTA1):f2 )\n#else\n (center (p40:sp24 ph2):f1 (DELTA1 p3 ph3 d0 p3 ph4 DELTA1):f2 )\n#endif \/* ONE_D *\/\n\n DELTA2\n p16:gp1\n d16 pl12:f2\n 4u BLKGRAD\n go=2 ph31 cpd2:f2\n\n#ifdef NUWS\n if \"dsFlag==0\" goto 10\n zd\n \"dsFlag=0\"\n goto 2\n10 4u\n\n ; repeat acquisition block according to schedule in vclist\n lo to 2 times c\n 30u ivc\n#endif \/* NUWS *\/\n\n d1 do:f2 mc #0 to 2\n F1PH(ip3, id0)\nexit\n\n\nph1=0\nph2=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph3=0 2\nph4=0 0 2 2\nph31=0 2 2 0 2 0 0 2\n\n\n;pl2 : f2 channel - power level for pulse (default)\n;pl12: f2 channel - power level for CPD\/BB decoupling (low power)\n;sp23: f1 channel - shaped pulse 120 degree (Pc9_4_120.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Reburp.1000)\n;p16: homospoil\/gradient pulse [1 msec]\n;p3: f2 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o)\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Reburp.1000\n;d0 : incremented delay (2D) = in0\/2-p3*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH) [125 Hz for methyls]\n;cnst19: H(met) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n;inf1: 1\/SW(C) = 2 * DW(C)\n;in0: 1\/ SW(C) = 2 * DW(C)\n;nd0: 1\n;NS: 4 * n\n;DS: 16\n;aq: <= 50 msec\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEC\n;cpd2: decoupling according to sequence defined by cpdprg2: garp4\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;use gradient ratio:\tgp 1 : gp 2\n;\t\t\t 11 : 7\n\n\n;for z-only gradients:\n;gpz1: 11%\n;gpz2: 7%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n ;preprocessor-flags-start\n ;preprocessor-flags-end\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n;$Id: sfhmqcf3gpph,v 1.1.2.8 2009\/11\/18 11:19:58 ber Exp $\n","old_contents":";sfhmqcf2gpph.nuws.cw\n;1H,13C SOFAST HMQC\n;switch on NUWS with -DNUWS\n;option for first-increment only with -DONE_D \n;with apodisation-weighted sampling\n;with exorcycle on 1H 180\n;phase sensitive\n;with decoupling during acquisition\n;\n;set sampling schedule via vclist:\n; total number of scans = ns * c\n; add one to first point of vclist to allow for dummy scans\n;\n;modified Chris Waudby 10\/10\/16\n;\n;P.Schanda and B. Brutscher, J. Am. Chem. Soc. 127, 8014 (2005)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n#ifdef NUWS\ndefine loopcounter dsFlag\n; dsFlag starts as 1, will be set to zero after first set of dummy scans is completed\n\"dsFlag=1\"\n#endif \/* NUWS *\/\n\n\"d11=30m\"\n\"d12=20u\"\n\"d21=1s\/(cnst2*2)\"\n\n\n\"in0=inf1\"\n\n\"d0=in0\/2-p3*4\/3.1415\"\n\n\n\"DELTA1=d21-p16-d16-p39*cnst39\"\n\"DELTA2=p39*cnst39-de-4u\"\n\"acqt0=de\"\n\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\n\n1 ze\n d11 pl12:f2\n2 d1 do:f2\n3 d12 pl2:f2\n 50u UNBLKGRAD\n\n ; purge equilibrium 13C\n (p3 ph1):f2\n 4u\n p16:gp2\n d16\n\n (p39:sp23 ph1):f1\n p16:gp1\n d16\n\n#ifdef ONE_D\n (center (p40:sp24 ph2):f1 (DELTA1 p3 ph3 0.1u p3 ph4 DELTA1):f2 )\n#else\n (center (p40:sp24 ph2):f1 (DELTA1 p3 ph3 d0 p3 ph4 DELTA1):f2 )\n#endif \/* ONE_D *\/\n\n DELTA2\n p16:gp1\n d16 pl12:f2\n 4u BLKGRAD\n go=2 ph31 cpd2:f2\n\n#ifdef NUWS\n if \"dsFlag==0\" goto 10\n zd\n \"dsFlag=0\"\n goto 2\n10 4u\n\n ; repeat acquisition block according to schedule in vclist\n lo to 2 times c\n 30u ivc\n#endif \/* NUWS *\/\n\n d1 do:f2 mc #0 to 2\n F1PH(ip3, id0)\nexit\n\n\nph1=0\nph2=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph3=0 2\nph4=0 0 2 2\nph31=0 2 2 0 2 0 0 2\n\n\n;pl2 : f2 channel - power level for pulse (default)\n;pl12: f2 channel - power level for CPD\/BB decoupling (low power)\n;sp23: f1 channel - shaped pulse 120 degree\n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p16: homospoil\/gradient pulse [1 msec]\n;p3: f2 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n; (or Q5.1000 (90o) (2.0ms at 600.13 MHz) )\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) = in0\/2-p3*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(2J)NH\n;cnst2: = J(CH) [125 Hz for methyls]\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n; Q5.1000: -0.07\n;inf1: 1\/SW(C) = 2 * DW(C)\n;in0: 1\/ SW(C) = 2 * DW(C)\n;nd0: 1\n;NS: 4 * n\n;DS: 16\n;aq: <= 50 msec\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEC\n;cpd2: decoupling according to sequence defined by cpdprg2: garp4\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;use gradient ratio:\tgp 1 : gp 2\n;\t\t\t 11 : 7\n\n\n;for z-only gradients:\n;gpz1: 11%\n;gpz2: 7%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n ;preprocessor-flags-start\n ;preprocessor-flags-end\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n;$Id: sfhmqcf3gpph,v 1.1.2.8 2009\/11\/18 11:19:58 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"2b20f8dda063fb6ecb04985ab7666d3d28e7fac6","subject":"correcting prosol relations stebpgp1sprxc_dec.3.cw","message":"correcting prosol relations stebpgp1sprxc_dec.3.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"stebpgp1sprxc_dec.3.cw","new_file":"stebpgp1sprxc_dec.3.cw","new_contents":";With 13C decoupling: check AQ < 140 ms\n;\n;With possibility for multiple acquisition blocks when NS > phase cycle\n; => set TD0 > 1 (total scans = TD0*NS)\n;\n;From stebpgp1s19xc.jk\n;Using presaturation for water suppression\n;Adiabatic inversion pulses on 13C during INEPT periods where proton magnetization transverse.\n;Hard 180s on 13C during INEPT periods where carbon magnetization transverse.\n;Moved water flipback into ZZ period during back transfer\n;\n;From MH_XSte\n;Modified to use convention that d20 is equal to big delta\n;Reduced time between gradient pulses in bipolar pairs (tau):\n; tau = d16 + p8\n;\n;H-1\/X correlation via double refocused inept transfer\n;ste during the transfer steps and storage of the magnetization on the X-nucleus during the diffusion delay\n;watergate after the decoding gradients for use with z-only gradient probes\n;1D version\n;written by Fabien Ferrage, last modification November 22nd 2004\n;\n;Ferrage et al., JACS (2004) 126:5654\n\nprosol relations=\n\n#include \n#include \n#include \n\ndefine list diff=\n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d4=1s\/(cnst4*4)-p30-d16-0.5*larger(p8,p2)\"\n\"d5=1s\/(cnst4*cnst12)-p19-d16-0.5*larger(p4,p2)\"\n\"d11=30m\"\n\"d13=4u\"\n\"d12=20u\"\n\"d15=50u\"\n\n\"DELTA1=d20-8*d16-6*p19-4*p3-2*larger(p4,p2)-4*d5-2*d12-2*d13-2*d15-2*p30-2*p1-2*d4-p8\"\n\n1 ze\n d11\n d12 BLKGRAD\n2 d11 do:f2\n3 d11\n4 d12\n d12 pl9:f1\n d1 cw:f1 ph29\n d13 do:f1\n d12 pl1:f1 pl2:f2\n (p3 ph4):f2\n d15 UNBLKGRAD\n p19:gp4 \t\t;Eqm Cz spoiler\n d16\n (p1 ph4):f1\n d4\n p30:gp6*diff \t\t;gradient encoding\n d16 pl0:f2\n (center (p2 ph4):f1 (p8:sp13 ph4):f2)\n p30:gp6*-1*diff ;gradient encoding\n d16 pl2:f2\n d4\n (p1 ph1):f1\n d15\n p19:gp2 \t\t;2HzCz spoiler\n d16\n (p3 ph4):f2\n d5\n p19:gp8 \t\t;spoiler (echo)\n d16 \n (center (p2 ph2):f1 (p4 ph4):f2)\n d5\n p19:gp8 \t\t;spoiler (echo)\n d16\n (p3 ph5):f2\n d15\n p19:gp3 \t\t;Cz spoiler\n d16 BLKGRAD\n d12 pl9:f1\n DELTA1 cw:f1 ph29\n d13 do:f1\n d12 pl1:f1\n (p3 ph6):f2\n d5 UNBLKGRAD\n p19:gp9 \t\t;spoiler (echo)\n d16\n (center (p2 ph4):f1 (p4 ph4):f2)\n d5 \n p19:gp9 \t\t;spoiler (echo)\n d16 \n (p3 ph2):f2\n d13\n (p1 ph2):f1 \n d4\n p30:gp6*diff \t;gradient decoding\n d16 pl0:f2\n (center (p2 ph2):f1 (p8:sp13 ph4):f2)\n p30:gp6*-1*diff ;gradient decoding\n d16 pl12:f2\n d4 BLKGRAD\n go=2 ph31 cpd2:f2\n d11 do:f2 wr #0 if #0 zd igrad diff\n lo to 3 times td1\n d11 do:f2 rf #0\n lo to 4 times td0\nexit\n\n\nph1= 1\nph2= 2\nph3= 3\nph4= 0\nph5= 1 3\nph6= 1 1 3 3\nph29=0\nph31=0 2 2 0 \n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p8 : f2 channel - adiabatic inversion pulse\n;p30 : encode\/decode gradient [small delta = 2*p30]\n;p19 : spoiler gradient [500-900 us]\n;sp13: f2 channel - power level for adiabatic inversion\n;spnam13 : Crp60,0.5,20.1\n;d1 : relaxation delay; 1-5 * T1\n;d16 : gradient recovery delay [200usec]\n;d20 : diffusion delay (big delta)\n;cnst4: = J(CH) [125-145 Hz]\n;cnst12: multiplicity selection - 4=CH,CH3; 8=CH2,CH3,(CH); 10=CH3,CH2,(CH) \n;NS: 4 * n\n;DS: 8\n;td0: dimension of accumulation loop (no. of acqusition blocks)\n;td1: number of experiments\n\n;gpz2: 2HzCz crush [17 %]\n;gpz3: Cz crush [13 %]\n;gpz4: Eqm Cz crush [11 %]\n;gpz6: Diffusion [100%]\n;gpz8: 180 pair [9 %]\n;gpz9: 180 pair [15 %]\n\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam6: SMSQ10.100\n;gpnam8: SMSQ10.100\n;gpnam9: SMSQ10.100\n","old_contents":";With 13C decoupling: check AQ < 140 ms\n;\n;With possibility for multiple acquisition blocks when NS > phase cycle\n; => set TD0 > 1 (total scans = TD0*NS)\n;\n;From stebpgp1s19xc.jk\n;Using presaturation for water suppression\n;Adiabatic inversion pulses on 13C during INEPT periods where proton magnetization transverse.\n;Hard 180s on 13C during INEPT periods where carbon magnetization transverse.\n;Moved water flipback into ZZ period during back transfer\n;\n;From MH_XSte\n;Modified to use convention that d20 is equal to big delta\n;Reduced time between gradient pulses in bipolar pairs (tau):\n; tau = d16 + p8\n;\n;H-1\/X correlation via double refocused inept transfer\n;ste during the transfer steps and storage of the magnetization on the X-nucleus during the diffusion delay\n;watergate after the decoding gradients for use with z-only gradient probes\n;1D version\n;written by Fabien Ferrage, last modification November 22nd 2004\n;\n;Ferrage et al., JACS (2004) 126:5654\n\nprosol relations=\n\n#include \n#include \n#include \n\ndefine list diff=\n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d4=1s\/(cnst4*4)-p30-d16-0.5*larger(p8,p2)\"\n\"d5=1s\/(cnst4*cnst12)-p19-d16-0.5*larger(p4,p2)\"\n\"d11=30m\"\n\"d13=4u\"\n\"d12=20u\"\n\"d15=50u\"\n\n\"DELTA1=d20-8*d16-6*p19-4*p3-2*larger(p4,p2)-4*d5-2*d12-2*d13-2*d15-2*p30-2*p1-2*d4-p8\"\n\n1 ze\n d11\n d12 BLKGRAD\n2 d11 do:f2\n3 d11\n4 d12\n d12 pl9:f1\n d1 cw:f1 ph29\n d13 do:f1\n d12 pl1:f1 pl2:f2\n (p3 ph4):f2\n d15 UNBLKGRAD\n p19:gp4 \t\t;Eqm Cz spoiler\n d16\n (p1 ph4):f1\n d4\n p30:gp6*diff \t\t;gradient encoding\n d16 pl0:f2\n (center (p2 ph4):f1 (p8:sp13 ph4):f2)\n p30:gp6*-1*diff ;gradient encoding\n d16 pl2:f2\n d4\n (p1 ph1):f1\n d15\n p19:gp2 \t\t;2HzCz spoiler\n d16\n (p3 ph4):f2\n d5\n p19:gp8 \t\t;spoiler (echo)\n d16 \n (center (p2 ph2):f1 (p4 ph4):f2)\n d5\n p19:gp8 \t\t;spoiler (echo)\n d16\n (p3 ph5):f2\n d15\n p19:gp3 \t\t;Cz spoiler\n d16 BLKGRAD\n d12 pl9:f1\n DELTA1 cw:f1 ph29\n d13 do:f1\n d12 pl1:f1\n (p3 ph6):f2\n d5 UNBLKGRAD\n p19:gp9 \t\t;spoiler (echo)\n d16\n (center (p2 ph4):f1 (p4 ph4):f2)\n d5 \n p19:gp9 \t\t;spoiler (echo)\n d16 \n (p3 ph2):f2\n d13\n (p1 ph2):f1 \n d4\n p30:gp6*diff \t;gradient decoding\n d16 pl0:f2\n (center (p2 ph2):f1 (p8:sp13 ph4):f2)\n p30:gp6*-1*diff ;gradient decoding\n d16 pl12:f2\n d4 BLKGRAD\n go=2 ph31 cpd2:f2\n d11 do:f2 wr #0 if #0 zd igrad diff\n lo to 3 times td1\n d11 do:f2 rf #0\n lo to 4 times td0\nexit\n\n\nph1= 1\nph2= 2\nph3= 3\nph4= 0\nph5= 1 3\nph6= 1 1 3 3\nph29=0\nph31=0 2 2 0 \n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p8 : f2 channel - adiabatic inversion pulse\n;p30 : encode\/decode gradient [small delta = 2*p30]\n;p19 : spoiler gradient [500-900 us]\n;sp13: f2 channel - power level for adiabatic inversion\n;spnam13 : Crp60,0.5,20.1\n;d1 : relaxation delay; 1-5 * T1\n;d16 : gradient recovery delay [200usec]\n;d20 : diffusion delay (big delta)\n;cnst4: = J(CH) [125-145 Hz]\n;cnst12: multiplicity selection - 4=CH,CH3; 8=CH2,CH3,(CH); 10=CH3,CH2,(CH) \n;NS: 4 * n\n;DS: 8\n;td0: dimension of accumulation loop (no. of acqusition blocks)\n;td1: number of experiments\n\n;gpz2: 2HzCz crush [17 %]\n;gpz3: Cz crush [13 %]\n;gpz4: Eqm Cz crush [11 %]\n;gpz6: Diffusion [100%]\n;gpz8: 180 pair [9 %]\n;gpz9: 180 pair [15 %]\n\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam6: SMSQ10.100\n;gpnam8: SMSQ10.100\n;gpnam9: SMSQ10.100\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"dbf3781c2f153530f3b8d4aaf9ecc2a9ffd972e6","subject":"hmqcnoesyhmqcccgpph.4d.2.cw tested","message":"hmqcnoesyhmqcccgpph.4d.2.cw tested\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hmqcnoesyhmqcccgpph.4d.2.cw","new_file":"hmqcnoesyhmqcccgpph.4d.2.cw","new_contents":";4D 13C HMQC-NOESY-13C HMQC\n;gradient selection in second HMQC\n;for methyl-methyl NOES\n;NUS with random quadrature detection\n; (thanks to Daniel Nietlispach)\n;Chris W, Dec 2017\n;\n; uses vclist and vplist to set evolution times and phases\n; vclist = t1\n; t2\n; t3\n; ...\n; vplist = 1 (r)\n; 2 (i)\n; 1 (E\/AE)\n; ...\n;\n;F1(H) -> F2(H[mq],t1,d30) -> F2(C[mq],t2,d0) ---NOE--> F1(H) -> F2(C[mq],t3,d10) -> F1(H,t4)\n;\n;MQ evolution for 1H (taking advantage of methyl trosy)\n;Uses half-dwell first-point delay by default in all indirect dims\n;Option for off-res presat\n;Removal of 13C equilibrium magnetisation\n;Delays adjusted for zero first-order phase correction in acqusition dim\n\n\n;$CLASS=HighRes\n;$DIM=4D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n;------------standard delays\/pulses\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=30m\"\n\n\n;------------summary\n; t1 t2 t3 t4\n;nucleus 1H 13C 13C 1H\n; noe noe dir dir\n;axis F1 F2 F3 F4\n;delay d0 d10 d20\n;increments id0 id10 id20\n;initial dwell 1\/2 1\/2 1\/2\n;mode states states E\/AE direct\n;tppi? tppi tppi tppi\n;aqseq 4321\n\n;------------increments\n\"in0=inf1\/2\" ; t1 (1Hnoe)\n\"in10=inf2\/2\" ; t2 (13Cnoe)\n\"in20=inf3\/2\" ; t3 (13Cdir)\n\n;------------initial evolution times\n\"d0=in0\/2-p3\" ; t1 (1Hnoe)\n\"d10=in10\/2-p2\" ; t2 (13Cnoe)\n\"d20=3u\" ; t3 (13Cdir)\n\n;------------other delays\n\"TAU=d8-p16*2-d16*2-p3\"\n;\"DELTA=p3*0.6366+p17+d17-p2-d20\"\n\"DELTA=p3*0.6366+50u-p2-d20\"\n\"DELTA1=d2-p16-d16\"\n\"DELTA2=d2-0.6366*p1\"\n\"DELTA3=d2-p17-d16-4u-de\"\n\n\"acqt0=de\"\n\n\n;------------NUS preamble\n; loop counters\n\"l5=1\" ; t1\n\"l6=1\" ; t2\n\"l7=1\" ; t3\n\"l0=1\" ; for gradient selection in t3\n\n;set l1 = numner of NUS points to record\n\n\n\n;------------loop for NUS points\nze\n1 d11 pl12:f2\n\n;------------calculate NUS stuff here\n; 1. reset loop counters and phases\n20u rp11\n20u rp12\n20u rp13\n20u rp31\n20u ru5\n20u ru6\n20u ru7\n\n; 2. set l5,l6,l7 = vc\n41 20u iu5\n lo to 41 times c\n 20u ivc\n\n51 20u iu6\n lo to 51 times c\n 20u ivc\n\n61 20u iu7\n lo to 61 times c\n 20u ivc\n\n\"d31=20m-20u*(l5-1)-20u*(l6-1)-20u*(l7-1)\"\nd31 ; compensate for calculation time\n\n; 3. states-tppi for phases p11,p12,p13\nif \"l5%2 == 1\"\n {\n ip11*2\n ip31*2\n }\nif \"l6%2 == 1\"\n {\n ip12*2\n ip31*2\n }\nif \"l7%2 == 1\"\n {\n ip13*2\n ip31*2\n }\n\n; 4. set phases for quadrature detection\nif \"vp > 1\" ; t1\n {\n ip11\n }\n 20u ivp\n\nif \"vp > 1\" ; t2\n {\n 20u ip12\n }\n 20u ivp\n\nif \"vp == 1\" ; t3 (echo\/anti-echo)\n {\n \"l0=1\"\n }\nelse\n {\n \"l0=2\"\n }\n 20u ivp\n\n; 5. calculate evolution times\n20u rd0\n20u rd10\n20u rd20\n\"d0=d0+in0*(l5-2)\"\n\"d10=d10+in10*(l6-2)\"\n\"d20=d20+in20*(l7-2)\"\n20u\n\n\n\n;------------ns loop\n2 d11 do:f2\n 4u BLKGRAD\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n# endif \/*OFFRES_PRESAT*\/\n 4u pl9:f1\n d1 cw:f1 ph29\n 4u do:f1\n 4u pl1:f1 pl2:f2\n 4u fq=0:f1\n 4u UNBLKGRAD\n\n;------------kill equm 13C magnetisation\n (p3 ph1):f2\n 4u\n p16:gp1\n d16*2\n\n;------------start first 13C HMQC element\n (p1 ph11):f1\n DELTA1\n p16:gp2\n d16\n\n (p3 ph12):f2\n ; t1 - 1H F1 indirect evolution (as MQ)\n d0\n (p4 ph4):f2\n d0\n ; t2 - 13C F2 evolution (MQ)\n d10\n (p1 ph1):f1\n (p2 ph2):f1\n (p1 ph1):f1\n d10\n (p3 ph1):f2\n\n p16:gp2\n d16\n DELTA1\n (p1 ph3):f1\n\n\n;------------NOE mixing period\n TAU\n\n p16:gp3*0.71\n d16\n (p3 ph1):f2\n p16:gp3\n d16\n\n\n;------------start second 13C HMQC element (gradient selected)\n (p1 ph1):f1\n DELTA2\n\n (p3 ph13):f2\n p17:gp4\n d17\n 50u\n (p4 ph2):f2\n p17:gp4*-1\n d17\n DELTA\n d20\n (p1 ph1):f1\n (p2 ph2):f1\n (p1 ph1):f1\n d20\n DELTA\n p17:gp4*-1\n d17\n (p4 ph1):f2\n p17:gp4\n d17\n 50u\n (p3 ph1):f2\n\n DELTA3 pl12:f2\n if \"l0 % 2 == 1\"\n {\n p17:gp5\n d16\n }\n else\n {\n p17:gp5*-1\n d16\n }\n 4u BLKGRAD\n\n;------------acquisition (ns)\n go=2 ph31 cpd2:f2\n\n;------------loop back and calculate next NUS\/RQC point\n d11 do:f2 wr #0 if #0 zd\n lo to 1 times l1\n\n 20u BLKGRAD\n\nexit\n\n\nph1= 0\nph2= 1\n;ph3=(8) 1\nph3= 0\nph4= 0 0 1 1\nph11=0\nph12=0 2\nph13=0\nph29=0\nph31=0 2 2 0\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse [1 msec]\n;p17: second gradient pulse [250 usec]\n;d0 : incremented delay (4D)\n;d10: incremented delay (4D)\n;d20: incremented delay (4D)\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d8 : mixing time\n;d11: delay for disk I\/O [30 msec]\n;d16: delay for homospoil\/gradient recovery [200 usec]\n;d17: short delay for homospoil\/gradient recovery [100 usec]\n;l1: number of NUS points\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(H)\n;inf2: 1\/SW(C) = 2 * DW(C)\n;inf3: 1\/SW(C) = 2 * DW(C)\n;in0: 1\/(2 * SW(H)) = DW(H)\n;in10: 1\/(2 * SW(C)) = DW(C)\n;in20: 1\/(2 * SW(C)) = DW(C)\n;nd0: 2\n;nd10: 2\n;nd20: 2\n;NS: 2 * n\n;DS: 16\n;td1: number of experiments in F1\n;td2: number of experiments in F2\n;td3: number of experiments in F3\n;FnMODE: States-TPPI (or States) in F1\n;FnMODE: States-TPPI (or States) in F2\n;FnMODE: States-TPPI (or States) in F3\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 13%\n;gpz3: 50%\n;gpz4: 20%\n;gpz5: 20.1%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SINE.20\n;gpnam5: SINE.20\n\n ;preprocessor-flags-start\n;OFFRES_PRESAT: for off-resonance presaturation, set cnst21=o1(water)\n;F2_plane: for zero 13C phase evolution in F3\n;F3_plane: for zero 13C phase evolution in F2\n;NUS: for non-uniform sampling (Topspin 3)\n ;preprocessor-flags-end\n","old_contents":";4D 13C HMQC-NOESY-13C HMQC\n;gradient selection in second HMQC\n;for methyl-methyl NOES\n;NUS with random quadrature detection\n; (thanks to Daniel Nietlispach)\n;Chris W, Dec 2017\n;\n; uses vclist and vplist to set evolution times and phases\n; vclist = t1\n; t2\n; t3\n; ...\n; vplist = 1 (r)\n; 2 (i)\n; 1 (E\/AE)\n; ...\n;\n;F1(H) -> F2(H[mq],t1,d30) -> F2(C[mq],t2,d0) ---NOE--> F1(H) -> F2(C[mq],t3,d10) -> F1(H,t4)\n;\n;MQ evolution for 1H (taking advantage of methyl trosy)\n;Uses half-dwell first-point delay by default in all indirect dims\n;Option for off-res presat\n;Removal of 13C equilibrium magnetisation\n;Delays adjusted for zero first-order phase correction in acqusition dim\n\n\n;$CLASS=HighRes\n;$DIM=4D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n;------------standard delays\/pulses\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=30m\"\n\n\n;------------summary\n; t1 t2 t3 t4\n;nucleus 1H 13C 13C 1H\n; noe noe dir dir\n;axis F1 F2 F3 F4\n;delay d0 d10 d20\n;increments id0 id10 id20\n;initial dwell 1\/2 1\/2 1\/2\n;mode states states E\/AE direct\n;tppi? tppi tppi tppi\n;aqseq 4321\n\n;------------increments\n\"in0=inf1\/2\" ; t1 (1Hnoe)\n\"in10=inf2\/2\" ; t2 (13Cnoe)\n\"in20=inf3\/2\" ; t3 (13Cdir)\n\n;------------initial evolution times\n\"d0=in0\/2-p3\" ; t1 (1Hnoe)\n\"d10=in10\/2-p2\" ; t2 (13Cnoe)\n\"d20=3u\" ; t3 (13Cdir)\n\n;------------other delays\n\"TAU=d8-p16*2-d16*2-p3\"\n\"DELTA=p3*0.6366+p17+d17-p2-d0\"\n\"DELTA1=d2-p16-d16\"\n\"DELTA2=d2-0.6366*p1\"\n\"DELTA3=d2-p17-d16-4u-de\"\n\n\"acqt0=de\"\n\n\n;------------NUS preamble\n; loop counters\n\"l5=1\" ; t1\n\"l6=1\" ; t2\n\"l7=1\" ; t3\n\"l0=1\" ; for gradient selection in t3\n\n;set l1 = numner of NUS points to record\n\n\n\n;------------loop for NUS points\nze\n1 d11 pl12:f2\n\n;------------calculate NUS stuff here\n; 1. reset loop counters and phases\n20u rp11\n20u rp12\n20u rp13\n20u rp31\n20u ru5\n20u ru6\n20u ru7\n\n; 2. set l5,l6,l7 = vc\n41 20u iu5\n lo to 41 times c\n 20u ivc\n\n51 20u iu6\n lo to 51 times c\n 20u ivc\n\n61 20u iu7\n lo to 61 times c\n 20u ivc\n\n\"d31=20m-20u*(l5-1)-20u*(l6-1)-20u*(l7-1)\"\nd31 ; compensate for calculation time\n\n; 3. states-tppi for phases p11,p12,p13\nif \"l5%2 == 1\"\n {\n ip11*2\n ip31*2\n }\nif \"l6%2 == 1\"\n {\n ip12*2\n ip31*2\n }\nif \"l7%2 == 1\"\n {\n ip13*2\n ip31*2\n }\n\n; 4. set phases for quadrature detection\nif \"vp > 1\" ; t1\n {\n ip11\n }\n 20u ivp\n\nif \"vp > 1\" ; t2\n {\n 20u ip12\n }\n 20u ivp\n\nif \"vp == 1\" ; t3 (echo\/anti-echo)\n {\n \"l0=1\"\n }\nelse\n {\n \"l0=2\"\n }\n 20u ivp\n\n; 5. calculate evolution times\n20u rd0\n20u rd10\n20u rd20\n\"d0=d0+in0*(l5-2)\"\n\"d10=d10+in10*(l6-2)\"\n\"d20=d20+in20*(l7-2)\"\n20u\n\n\n\n;------------ns loop\n2 d11 do:f2\n 4u BLKGRAD\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n# endif \/*OFFRES_PRESAT*\/\n 4u pl9:f1\n d1 cw:f1 ph29\n 4u do:f1\n 4u pl1:f1 pl2:f2\n 4u fq=0:f1\n 4u UNBLKGRAD\n\n;------------kill equm 13C magnetisation\n (p3 ph1):f2\n 4u\n p16:gp1\n d16*2\n\n;------------start first 13C HMQC element\n (p1 ph11):f1\n DELTA1\n p16:gp2\n d16\n\n (p3 ph12):f2\n ; t1 - 1H F1 indirect evolution (as MQ)\n d0\n (p4 ph2):f2\n d0\n ; t2 - 13C F2 evolution (MQ)\n d10\n (p1 ph1):f1\n (p2 ph2):f1\n (p1 ph1):f1\n d10\n (p3 ph1):f2\n\n p16:gp2\n d16\n DELTA1\n (p1 ph3):f1\n\n\n;------------NOE mixing period\n TAU\n\n p16:gp3*0.71\n d16\n (p3 ph1):f2\n p16:gp3\n d16\n\n\n;------------start second 13C HMQC element (gradient selected)\n (p1 ph1):f1\n DELTA2\n\n (p3 ph13):f2\n p17:gp4\n d17\n (p4 ph2):f2\n DELTA\n d20\n (p1 ph1):f1\n (p2 ph2):f1\n (p1 ph1):f1\n d20\n DELTA\n (p4 ph1):f2\n p17:gp4\n d17\n (p3 ph4):f2\n\n DELTA3 pl12:f2\n if \"l0 % 2 == 1\"\n {\n p17:gp5\n d16\n }\n else\n {\n p17:gp5*-1\n d16\n }\n 4u BLKGRAD\n\n;------------acquisition (ns)\n go=2 ph31 cpd2:f2\n\n;------------loop back and calculate next NUS\/RQC point\n d11 do:f2 wr #0 if #0 zd\n lo to 1 times l1\n\n 20u BLKGRAD\n\nexit\n\n\nph1= 0\nph2= 1\n;ph3=(8) 1\nph3= 0\nph11=0\nph12=0 2\nph13=0\nph29=0\nph31=0 2\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse [1 msec]\n;p17: second gradient pulse [250 usec]\n;d0 : incremented delay (4D)\n;d10: incremented delay (4D)\n;d20: incremented delay (4D)\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d8 : mixing time\n;d11: delay for disk I\/O [30 msec]\n;d16: delay for homospoil\/gradient recovery [200 usec]\n;d17: short delay for homospoil\/gradient recovery [100 usec]\n;l1: number of NUS points\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(H)\n;inf2: 1\/SW(C) = 2 * DW(C)\n;inf3: 1\/SW(C) = 2 * DW(C)\n;in0: 1\/(2 * SW(H)) = DW(H)\n;in10: 1\/(2 * SW(C)) = DW(C)\n;in20: 1\/(2 * SW(C)) = DW(C)\n;nd0: 2\n;nd10: 2\n;nd20: 2\n;NS: 2 * n\n;DS: 16\n;td1: number of experiments in F1\n;td2: number of experiments in F2\n;td3: number of experiments in F3\n;FnMODE: States-TPPI (or States) in F1\n;FnMODE: States-TPPI (or States) in F2\n;FnMODE: States-TPPI (or States) in F3\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 13%\n;gpz3: 50%\n;gpz4: 40%\n;gpz5: 20.1%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SINE.20\n;gpnam5: SINE.20\n\n ;preprocessor-flags-start\n;OFFRES_PRESAT: for off-resonance presaturation, set cnst21=o1(water)\n;F2_plane: for zero 13C phase evolution in F3\n;F3_plane: for zero 13C phase evolution in F2\n;NUS: for non-uniform sampling (Topspin 3)\n ;preprocessor-flags-end\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"6cc84045135a8ccc1e0c1824d09f2b7c730a834b","subject":"correcting phase cycling","message":"correcting phase cycling\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hsqcphpr_1Hcoupled_T1p.cw","new_file":"hsqcphpr_1Hcoupled_T1p.cw","new_contents":"; multiplet-resolved 13C T1p measurement\n; based on hsqcphpr_1Hcoupled.3.cw\n; run as pseudo-3D\n; set td1 = 4 * number of relaxation times\n;\n; to separate into sub-components:\n; aaa = A + 2B + 2C + D\n; aab = A + B - C - D\n; abb = A - B - C + D\n; bbb = A - 2B + 2C - D \n;\n; May 2017\n;\n; with off-resonance presat\n; ZZ\/crusher periods, clean-up gradient pairs\n; (90,-180) phase correction\n; use baseopt\n;\n;hsqcphpr\n;avance-version (07\/04\/04)\n;HSQC\n;2D H-1\/X correlation via double inept transfer\n;phase sensitive\n;with decoupling during acquisition\n;\n;G. Bodenhausen & D.J. Ruben, Chem. Phys. Lett. 69, 185 (1980)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\ndefine list Trelax = <$VDLIST>\n\n\"p2=p1*2\"\n\"d2=p2\"\n\"p4=p3*2\"\n\"p22=p21*2\"\n\"d4=1s\/(cnst2*4)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\n\"TAU1=0.1u\"\n\"TAU2=1s\/(cnst2*12)-0.6366*p3-larger(p1,p3)\"\n\"TAU3=1s\/(cnst2*6)-0.6366*p3-larger(p1,p3)\"\n\"TAU4=1s\/(cnst2*4)-0.6366*p3-larger(p1,p3)\"\n\n\"in0=inf2\"\n\"d0=in0\/2-2*0.6366*p3\"\n\n\"DELTA=d4-p16-d16-larger(p1,p3)-0.6366*p1\"\n\"DELTA1=d4-p19-d16-p10-p1-4u-0.6366*p1\"\n\"DELTA2=d4-p19-d16-p10-p1-12u\"\n\"acqt0=0\"\n\n; calculate offset for WFB\n\"spoff1=cnst21-o1\"\n\n; loop counter for interleaving\n\"l0=0\"\n\n; loop counters for acquisition\n\"l1 = td1 \/ 4\"\n\"l2 = td2 \/ 2\"\n\naqseq 312\n\n1 ze\n d11 pl12:f2\n2 d11 do:f2\n3 4u\n4 4u\n5 4u\n6 4u\n\n ; off-resonance presat\n 30u pl9:f1\n 30u fq=cnst21(bf hz):f1\n d1 cw:f1 ph1\n 30u do:f1\n 30u fq=0:f1\n\n ; purge equilibrium 13C\n 30u UNBLKGRAD\n 4u pl1:f1 pl2:f2\n (p3 ph1):f2\n p16:gp0\n d16\n\n ; begin main sequence\n (p1 ph1)\n p16:gp1\n d16\n DELTA\n (center (p2 ph1) (p4 ph1):f2 )\n DELTA\n p16:gp1\n d16\n (p1 ph11)\n\n ; zz purge\n p16:gp2\n d16\n\n ; multiplet filter\n if \"l0 % 4 == 0\"\n {\n (p3 ph1):f2\n (center (p1 ph2 p2 ph1 p1 ph2):f1 (TAU1 p4 ph1 TAU1):f2 )\n (p3 ph1):f2\n }\n\n if \"l0 % 4 == 1\"\n {\n (p3 ph1):f2\n (center (p1 ph2 p2 ph1 p1 ph2):f1 (TAU2 p4 ph1 TAU2):f2 )\n (p3 ph2):f2\n }\n\n if \"l0 % 4 == 2\"\n {\n (p3 ph1):f2\n (center (p1 ph2 p2 ph1 p1 ph2):f1 (TAU3 p4 ph1 TAU3):f2 )\n (p3 ph3):f2\n }\n\n if \"l0 % 4 == 3\"\n {\n (p3 ph1):f2\n (center (p1 ph2 p2 ph1 p1 ph2):f1 (TAU4 p4 ph1 TAU4):f2 )\n (p3 ph4):f2\n }\n\n ; 13C spin-lock and t1\n (p3 ph13):f2\n 0.1u pl8:f2\n Trelax cw:f2 ph2\n 0.1u do:f2\n d0 pl2:f2\n (p3 ph14):f2\n\n ; zz purge\n p16:gp3\n d16\n\n ; final inept\n (p1 ph1)\n p19:gp4\n d16\n DELTA1\n (p10:sp1 ph3):f1\n 4u pl1:f1\n (center (p2 ph1) (p4 ph1):f2 )\n 4u\n (p10:sp1 ph3):f1\n DELTA2\n p19:gp4\n d16\n 4u BLKGRAD\n 4u pl12:f2\n\n go=2 ph31 cpd2:f2\n d11 do:f2 wr #0 if #0 zd\n\n 4u Trelax.inc\n lo to 3 times l1\n\n 4u iu0\n lo to 4 times 4\n\n 4u ip14\n lo to 5 times 2\n\n 4u id0\n lo to 6 times l2\n\n\nexit\n\n\nph1=0\nph2=1\nph3=2\nph4=3\nph11=1 1 1 1 3 3 3 3\nph13=0 2\nph14=0 0 2 2\nph31=0 2 2 0 2 0 0 2\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p10 : f1 channel - 90 degree selective pulse [1000 usec]\n;sp1 : f1 channel - 90 degree WFB (p10)\n;d0 : incremented delay (2D)\n;d1 : relaxation delay; 1-5 * T1\n;d4 : 1\/(4J)XH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;cnst2: = J(XH)\n;cnst21: off-resonance presaturation frequency (bf hz)\n;inf1: 1\/SW(X) = DW(X)\n;in0: 1\/SW(X) = DW(X)\n;nd0: 1\n;NS: 8 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n;for z-only gradients:\n;gpz0: 46 %\n;gpz1: 13 %\n;gpz2: 17 %\n;gpz3: 33 %\n;gpz4: 29 %\n\n;gradients\n;p16: 1000u\n;p19: 300u\n\n;use gradient files:\n;gpnam0: SMSQ10.100\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SINE.10\n","old_contents":"; multiplet-resolved 13C T1p measurement\n; based on hsqcphpr_1Hcoupled.3.cw\n; run as pseudo-3D\n; set td1 = 4 * number of relaxation times\n;\n; to separate into sub-components:\n; aaa = A + 2B + 2C + D\n; aab = A + B - C - D\n; abb = A - B - C + D\n; bbb = A - 2B + 2C - D \n;\n; May 2017\n;\n; with off-resonance presat\n; ZZ\/crusher periods, clean-up gradient pairs\n; (90,-180) phase correction\n; use baseopt\n;\n;hsqcphpr\n;avance-version (07\/04\/04)\n;HSQC\n;2D H-1\/X correlation via double inept transfer\n;phase sensitive\n;with decoupling during acquisition\n;\n;G. Bodenhausen & D.J. Ruben, Chem. Phys. Lett. 69, 185 (1980)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\ndefine list Trelax = <$VDLIST>\n\n\"p2=p1*2\"\n\"d2=p2\"\n\"p4=p3*2\"\n\"p22=p21*2\"\n\"d4=1s\/(cnst2*4)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\n\"TAU1=0.1u\"\n\"TAU2=1s\/(cnst2*12)-0.6366*p3-larger(p1,p3)\"\n\"TAU3=1s\/(cnst2*6)-0.6366*p3-larger(p1,p3)\"\n\"TAU4=1s\/(cnst2*4)-0.6366*p3-larger(p1,p3)\"\n\n\"in0=inf2\"\n\"d0=in0\/2-2*0.6366*p3\"\n\n\"DELTA=d4-p16-d16-larger(p1,p3)-0.6366*p1\"\n\"DELTA1=d4-p19-d16-p10-p1-4u-0.6366*p1\"\n\"DELTA2=d4-p19-d16-p10-p1-12u\"\n\"acqt0=0\"\n\n; calculate offset for WFB\n\"spoff1=cnst21-o1\"\n\n; loop counter for interleaving\n\"l0=0\"\n\n; loop counters for acquisition\n\"l1 = td1 \/ 4\"\n\"l2 = td2 \/ 2\"\n\naqseq 312\n\n1 ze\n d11 pl12:f2\n2 d11 do:f2\n3 4u\n4 4u\n5 4u\n6 4u\n\n ; off-resonance presat\n 30u pl9:f1\n 30u fq=cnst21(bf hz):f1\n d1 cw:f1 ph1\n 30u do:f1\n 30u fq=0:f1\n\n ; purge equilibrium 13C\n 30u UNBLKGRAD\n 4u pl1:f1 pl2:f2\n (p3 ph1):f2\n p16:gp0\n d16\n\n ; begin main sequence\n (p1 ph1)\n p16:gp1\n d16\n DELTA\n (center (p2 ph1) (p4 ph1):f2 )\n DELTA\n p16:gp1\n d16\n (p1 ph11)\n\n ; zz purge\n p16:gp2\n d16\n\n ; multiplet filter\n if \"l0 % 4 == 0\"\n {\n (p3 ph1):f2\n (center (p1 ph2 p2 ph1 p1 ph2):f1 (TAU1 p4 ph1 TAU1):f2 )\n (p3 ph1):f2\n }\n\n if \"l0 % 4 == 1\"\n {\n (p3 ph1):f2\n (center (p1 ph2 p2 ph1 p1 ph2):f1 (TAU2 p4 ph1 TAU2):f2 )\n (p3 ph2):f2\n }\n\n if \"l0 % 4 == 2\"\n {\n (p3 ph1):f2\n (center (p1 ph2 p2 ph1 p1 ph2):f1 (TAU3 p4 ph1 TAU3):f2 )\n (p3 ph3):f2\n }\n\n if \"l0 % 4 == 3\"\n {\n (p3 ph1):f2\n (center (p1 ph2 p2 ph1 p1 ph2):f1 (TAU4 p4 ph1 TAU4):f2 )\n (p3 ph4):f2\n }\n\n ; 13C spin-lock and t1\n (p3 ph13):f2\n 0.1u pl8:f2\n Trelax cw:f2 ph2\n 0.1u do:f2\n d0 pl2:f2\n (p3 ph14):f2\n\n ; zz purge\n p16:gp3\n d16\n\n ; final inept\n (p1 ph1)\n p19:gp4\n d16\n DELTA1\n (p10:sp1 ph3):f1\n 4u pl1:f1\n (center (p2 ph1) (p4 ph1):f2 )\n 4u\n (p10:sp1 ph3):f1\n DELTA2\n p19:gp4\n d16\n 4u BLKGRAD\n 4u pl12:f2\n\n go=2 ph31 cpd2:f2\n d11 do:f2 wr #0 if #0 zd\n\n 4u Trelax.inc\n lo to 3 times l1\n\n 4u iu0\n lo to 4 times 4\n\n 4u ip13\n lo to 5 times 2\n\n 4u id0\n lo to 6 times l2\n\n\nexit\n\n\nph1=0\nph2=1\nph3=2\nph4=3\nph11=1 1 1 1 3 3 3 3\nph13=0 2\nph14=0 0 2 2\nph31=0 2 2 0 2 0 0 2\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p10 : f1 channel - 90 degree selective pulse [1000 usec]\n;sp1 : f1 channel - 90 degree WFB (p10)\n;d0 : incremented delay (2D)\n;d1 : relaxation delay; 1-5 * T1\n;d4 : 1\/(4J)XH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;cnst2: = J(XH)\n;cnst21: off-resonance presaturation frequency (bf hz)\n;inf1: 1\/SW(X) = DW(X)\n;in0: 1\/SW(X) = DW(X)\n;nd0: 1\n;NS: 8 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n;for z-only gradients:\n;gpz0: 46 %\n;gpz1: 13 %\n;gpz2: 17 %\n;gpz3: 33 %\n;gpz4: 29 %\n\n;gradients\n;p16: 1000u\n;p19: 300u\n\n;use gradient files:\n;gpnam0: SMSQ10.100\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SINE.10\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"612fd528e7079d085855682c961032b50ee1b3dd","subject":"testing b_trosy_hzdqc.cw, still water suppression problems","message":"testing b_trosy_hzdqc.cw, still water suppression problems\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"b_trosy_hzdqc.cw","new_file":"b_trosy_hzdqc.cw","new_contents":";BEST-TROSY-H(Z\/D)QC\n;Chris Waudby, June 2018\n;\n;options:\n; -DDQ = HDQC (otherwise runs HZQC)\n; -DONE_D = first-row\n; -DOFFRES_PRESAT = presat, pl9 on cnst21 (Hz bf)\n\nprosol relations=\n\n#include \n#include \n#include \n\n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d21=1s\/(cnst4*4)\"\n\n\"p22=p21*2\"\n\n\"in0=inf1\"\n# ifdef ONE_D\n\"d0=2u\"\n#else\n\"d0=in0\/2-p21*4\/3.1415\"\n# endif \/*ONE_D*\/\n\n\"d2=p39-p39*cnst39-0.3633*p21\"\n\"d3=0.5*p40-0.3633*p21\"\n\"DELTA1=d21-p39*cnst39-p40*0.5-p16-d16-4u\"\n\"DELTA2=d21-0.3633*p21-p16-d16-4u-0.5*p40\"\n\"DELTA3=d21-p40-p16-d16-4u\"\n\"DELTA4=d21-0.5*p40-p16-d16-4u-p21-de\"\n\"acqt0=de\"\n\n\n# ifdef OFFRES_PRESAT\n \"TAU=d1-d11-60u-d12*2-d13-d12-50u-p21-p16-d16-4u\"\n# else\n \"TAU=d1-d11-d12-50u-p21-p16-d16-4u\"\n# endif \/*OFFRES_PRESAT*\/\n\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\n\n\"l0=1\" ; loop counter for shifting 1H 180 pulse between echo\/anti-echoes\n\n\n1 ze \n d11 \n2 d11 \n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n TAU cw:f1 ph29\n d13 do:f1\n d12 pl1:f1\n 30u fq=0:f1\n# else\n TAU\n# endif \/*OFFRES_PRESAT*\/\n\n3 d12 pl3:f3\n 50u UNBLKGRAD\n\n ; purge Nz\n (p21 ph1):f3\n 4u\n p16:gp0\n d16\n\n ; begin main sequence\n if \"l0 %2 == 1\"\n {\n (lalign (p39:sp23 ph1) (d2 p21 ph11):f3 ) \n }\n else\n {\n (lalign (p39:sp23 ph1) (d2 p21 ph21):f3 ) \n }\n\n DELTA1\n 4u\n p16:gp1\n d16\n (center (p40:sp24 ph1) (p22 ph12):f3 )\n 4u\n p16:gp1\n d16\n\n\n if \"l0 %2 == 1\"\n {\n (ralign (p40:sp24 ph1) (DELTA2 p21 ph13 d0 p21 ph1 d3):f3 )\n DELTA3\n }\n else\n {\n DELTA3\n (lalign (p40:sp24 ph1) (d3 p21 ph23 d0 p21 ph1 DELTA2):f3 )\n }\n 4u\n p16:gp2\n d16\n (center (p40:sp24 ph1) (p22 ph1):f3 )\n 4u\n p16:gp2\n d16\n DELTA4 BLKGRAD\n (p21 ph14):f3\n\n go=2 ph31 \n d11 mc #0 to 2 \n F1EA(iu0 & ip13*2 & ip14*2, id0)\n\nexit \n \nph1=0 \nph11=2 0 3 1\nph21=2 0 1 3\nph12=0 \n#ifdef DQ\nph13=1 3 2 0\nph23=1 3 0 2\nph14=3\n#else \/* ZQ *\/\nph13=1 3 0 2\nph23=1 3 2 0\nph14=1\n#endif\nph31=0 2 3 1\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB decoupling (low power)\n;sp23: f1 channel - shaped pulse 120 degree \n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n; (or Q5.1000 (90o) (2.0ms at 600.13 MHz) )\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) = in0\/2-p21*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(4J)NH\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_90.1000: 0.514\n; Pc9_4_120.1000: 0.529\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/ SW(N) = 2 * DW(N)\n;nd0: 1\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: Echo-AntiEcho\n\n\n;use gradient ratio:\tgp 0 : gp 1 : gp 2\n;\t\t\t-16 : 11 : 7\n\n\n;for z-only gradients:\n;gpz0: -16%\n;gpz1: 11%\n;gpz2: 7%\n\n;use gradient files: \n;gpnam0: SMSQ10.100\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n\n","old_contents":";BEST-TROSY-H(Z\/D)QC\n;Chris Waudby, June 2018\n;\n;options:\n; -DDQ = HDQC (otherwise runs HZQC)\n; -DONE_D = first-row\n; -DOFFRES_PRESAT = presat, pl9 on cnst21 (Hz bf)\n\nprosol relations=\n\n#include \n#include \n#include \n\n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d21=1s\/(cnst4*2)\"\n\n\"in0=inf1\"\n# ifdef ONE_D\n\"d0=2u\"\n#else\n\"d0=in0\/2-p21*4\/3.1415\"\n# endif \/*ONE_D*\/\n\n\"d2=p39-p39*cnst39-0.3633*p21\"\n\"d3=0.5*p40-0.3633*p21\"\n\"DELTA1=d21-p39*cnst39-p40*0.5-p16-d16\"\n\"DELTA2=d21-0.3633*p21-p16-d16-0.5*p40\"\n\"DELTA3=d21-p40-p16-d16\"\n\"DELTA4=d21-0.5*p40-p16-d16-p21-de\"\n\"acqt0=de\"\n\n\n# ifdef OFFRES_PRESAT\n \"TAU=d1-d11-60u-d12*2-d13-d12-50u-p21-p16-d16\"\n# else\n \"TAU=d1-d11-d12-50u-p21-p16-d16\"\n# endif \/*OFFRES_PRESAT*\/\n\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\n\n\"l0=1\" ; loop counter for shifting 1H 180 pulse between echo\/anti-echoes\n\n\n1 ze \n d11 \n2 d11 \n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n TAU cw:f1 ph29\n d13 do:f1\n d12 pl1:f1\n 30u fq=0:f1\n# else\n TAU\n# endif \/*OFFRES_PRESAT*\/\n\n3 d12 pl3:f3\n 50u UNBLKGRAD\n\n ; purge Nz\n (p21 ph1):f3\n p16:gp0\n d16\n\n ; begin main sequence\n (lalign (p39:sp23 ph1) (d2 p21 ph11):f3 ) \n DELTA1\n p16:gp1\n d16\n (center (p40:sp24 ph1) (p22 ph12):f3 )\n p16:gp1\n d16\n\n\n if \"l0 %2 == 1\"\n {\n (ralign (p40:sp24 ph1) (DELTA2 p21 ph13 d0 p21 ph1 d3):f3 )\n DELTA3\n }\n else\n {\n DELTA3\n (lalign (p40:sp24 ph1) (d3 p21 ph13 d0 p21 ph1 DELTA2):f3 )\n }\n\n p16:gp2\n d16\n (center (p40:sp24 ph1) (p22 ph1):f3 )\n p16:gp2\n d16\n DELTA4 BLKGRAD\n (p21 ph14):f3\n\n go=2 ph31 \n d11 mc #0 to 2 \n F1EA(iu0 & ip14*2 & ip31*2, id0)\n\nexit \n \nph1=0 \nph11=0 2 1 3\nph12=0 0 1 1\nph31=0 2 1 3\n#ifdef DQ\nph13=1 3 2 0\nph14=3\n#else \/* ZQ *\/\nph13=3 1 0 2\nph14=1\n#endif\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB decoupling (low power)\n;sp23: f1 channel - shaped pulse 120 degree \n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n; (or Q5.1000 (90o) (2.0ms at 600.13 MHz) )\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) = in0\/2-p21*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(2J)NH\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_90.1000: 0.514\n; Pc9_4_120.1000: 0.529\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/ SW(N) = 2 * DW(N)\n;nd0: 1\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: Echo-AntiEcho\n\n\n;use gradient ratio:\tgp 0 : gp 1 : gp 2\n;\t\t\t-16 : 11 : 7\n\n\n;for z-only gradients:\n;gpz0: -16%\n;gpz1: 11%\n;gpz2: 7%\n\n;use gradient files: \n;gpnam0: SMSQ10.100\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"28aa92ded42f476bffb7c11e47b9f60170c65ff9","subject":"fixing decoupling in cosyetgp_decoupled.cw","message":"fixing decoupling in cosyetgp_decoupled.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"cosyetgp_decoupled.cw","new_file":"cosyetgp_decoupled.cw","new_contents":"","old_contents":"","returncode":0,"stderr":"unknown","license":"mit","lang":"Redcode"} {"commit":"2f55fdf3b94e729827a308486d4ac957f8514e58","subject":"adding purge gradient to B-ZQ-TROSY","message":"adding purge gradient to B-ZQ-TROSY\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"b_trosy_hzdqc.cw","new_file":"b_trosy_hzdqc.cw","new_contents":";BEST-TROSY-H(Z\/D)QC\n;Chris Waudby, June 2018\n;\n;options:\n; -DDQ = HDQC (otherwise runs HZQC)\n; -DONE_D = first-row\n; -DOFFRES_PRESAT = presat, pl9 on cnst21 (Hz bf)\n\nprosol relations=\n\n#include \n#include \n#include \n\n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d21=1s\/(cnst4*4)\"\n\n\"p22=p21*2\"\n\n\"in0=inf1\"\n# ifdef ONE_D\n\"d0=2u\"\n#else\n\"d0=in0\/2-p21*4\/3.1415\"\n# endif \/*ONE_D*\/\n\n\"d2=p39-p39*cnst39-0.3633*p21\"\n\"d3=0.5*p40-0.3633*p21\"\n\"DELTA1=d21-p39*cnst39-p40*0.5-p16-d16-4u\"\n\"DELTA2=d21-0.3633*p21-p16-d16-4u-0.5*p40\"\n\"DELTA3=d21-p40-p16-d16-4u\"\n\"DELTA4=d21-0.5*p40-p16-d16-4u-p21-de\"\n\"acqt0=de\"\n\n\n# ifdef OFFRES_PRESAT\n \"TAU=d1-d11-60u-d12*2-d13-d12-50u-p21-2*p16-2*d16-12u\"\n# else\n \"TAU=d1-d11-d12-50u-p21-2*p16-2*d16-12u\"\n# endif \/*OFFRES_PRESAT*\/\n\n\n;\"spoff23=bf1*(cnst19\/1000000)-o1\"\n;\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\"spoff23=0\" ; for amides on-resonance (recommended)\n\"spoff24=0\"\n\n\n\"l0=1\" ; loop counter for shifting 1H 180 pulse between echo\/anti-echoes\n\n\n1 ze \n d11 \n2 d11 \n\n 4u UNBLKGRAD\n p16:gp3\n d16\n 4u BLKGRAD\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n TAU cw:f1 ph1\n d13 do:f1\n d12 pl1:f1\n 30u fq=0:f1\n# else\n TAU\n# endif \/*OFFRES_PRESAT*\/\n\n3 d12 pl3:f3\n 50u UNBLKGRAD\n\n ; purge Nz\n (p21 ph1):f3\n 4u\n p16:gp0\n d16\n\n ; begin main sequence\n if \"l0 %2 == 1\"\n {\n ;(lalign (p39:sp23 ph10) (d2 p21 ph11):f3 ) \n (p39:sp23 ph10) (d2 p21 ph11):f3\n }\n else\n {\n ;(lalign (p39:sp23 ph10) (d2 p21 ph21):f3 ) \n (p39:sp23 ph10) (d2 p21 ph21):f3\n }\n\n DELTA1\n 4u\n p16:gp1\n d16\n (center (p40:sp24 ph1) (p22 ph12):f3 )\n 4u\n p16:gp1\n d16\n\n\n if \"l0 %2 == 1\"\n {\n (ralign (p40:sp24 ph16) (DELTA2 p21 ph13 d0 p21 ph1 d3):f3 )\n DELTA3\n }\n else\n {\n DELTA3\n ;(lalign (p40:sp24 ph16) (d3 p21 ph23 d0 p21 ph1 DELTA2):f3 )\n (p40:sp24 ph16) (d3 p21 ph23 d0 p21 ph1 DELTA2):f3 \n }\n 4u\n p16:gp2\n d16\n (center (p40:sp24 ph1) (p22 ph1):f3 )\n 4u\n p16:gp2\n d16\n DELTA4 BLKGRAD\n (p21 ph14):f3\n\n go=2 ph31 \n d11 mc #0 to 2 \n F1EA(iu0 & ip13*2 & ip14*2, id0 & ip10*2 & ip31*2)\n\nexit \n \nph1=0 \nph10=0\nph11=2 0 3 1 \nph21=2 0 1 3\nph12=0 \n#ifdef DQ\nph13=1 3 2 0\nph23=1 3 0 2\nph14=3\n#else \/* ZQ *\/\nph13=1 3 0 2\nph23=1 3 2 0\nph14=1\n#endif\nph16=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph31=0 2 3 1 2 0 1 3\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB decoupling (low power)\n;sp23: f1 channel - shaped pulse 120 degree \n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n; (or Q5.1000 (90o) (2.0ms at 600.13 MHz) )\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) = in0\/2-p21*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(4J)NH\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_90.1000: 0.514\n; Pc9_4_120.1000: 0.529\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/ SW(N) = 2 * DW(N)\n;nd0: 1\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: Echo-AntiEcho\n\n\n;use gradient ratio:\tgp 0 : gp 1 : gp 2\n;\t\t\t-16 : 11 : 7\n\n\n;for z-only gradients:\n;gpz0: -16%\n;gpz1: 11%\n;gpz2: 7%\n;gpz3: -23%\n\n;use gradient files: \n;gpnam0: SMSQ10.100\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n\n\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n\n","old_contents":";BEST-TROSY-H(Z\/D)QC\n;Chris Waudby, June 2018\n;\n;options:\n; -DDQ = HDQC (otherwise runs HZQC)\n; -DONE_D = first-row\n; -DOFFRES_PRESAT = presat, pl9 on cnst21 (Hz bf)\n\nprosol relations=\n\n#include \n#include \n#include \n\n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d21=1s\/(cnst4*4)\"\n\n\"p22=p21*2\"\n\n\"in0=inf1\"\n# ifdef ONE_D\n\"d0=2u\"\n#else\n\"d0=in0\/2-p21*4\/3.1415\"\n# endif \/*ONE_D*\/\n\n\"d2=p39-p39*cnst39-0.3633*p21\"\n\"d3=0.5*p40-0.3633*p21\"\n\"DELTA1=d21-p39*cnst39-p40*0.5-p16-d16-4u\"\n\"DELTA2=d21-0.3633*p21-p16-d16-4u-0.5*p40\"\n\"DELTA3=d21-p40-p16-d16-4u\"\n\"DELTA4=d21-0.5*p40-p16-d16-4u-p21-de\"\n\"acqt0=de\"\n\n\n# ifdef OFFRES_PRESAT\n \"TAU=d1-d11-60u-d12*2-d13-d12-50u-p21-p16-d16-4u\"\n# else\n \"TAU=d1-d11-d12-50u-p21-p16-d16-4u\"\n# endif \/*OFFRES_PRESAT*\/\n\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\n\n\"l0=1\" ; loop counter for shifting 1H 180 pulse between echo\/anti-echoes\n\n\n1 ze \n d11 \n2 d11 \n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n TAU cw:f1 ph1\n d13 do:f1\n d12 pl1:f1\n 30u fq=0:f1\n# else\n TAU\n# endif \/*OFFRES_PRESAT*\/\n\n3 d12 pl3:f3\n 50u UNBLKGRAD\n\n ; purge Nz\n (p21 ph1):f3\n 4u\n p16:gp0\n d16\n\n ; begin main sequence\n if \"l0 %2 == 1\"\n {\n ;(lalign (p39:sp23 ph10) (d2 p21 ph11):f3 ) \n (p39:sp23 ph10) (d2 p21 ph11):f3\n }\n else\n {\n ;(lalign (p39:sp23 ph10) (d2 p21 ph21):f3 ) \n (p39:sp23 ph10) (d2 p21 ph21):f3\n }\n\n DELTA1\n 4u\n p16:gp1\n d16\n (center (p40:sp24 ph1) (p22 ph12):f3 )\n 4u\n p16:gp1\n d16\n\n\n if \"l0 %2 == 1\"\n {\n (ralign (p40:sp24 ph16) (DELTA2 p21 ph13 d0 p21 ph1 d3):f3 )\n DELTA3\n }\n else\n {\n DELTA3\n ;(lalign (p40:sp24 ph16) (d3 p21 ph23 d0 p21 ph1 DELTA2):f3 )\n (p40:sp24 ph16) (d3 p21 ph23 d0 p21 ph1 DELTA2):f3 \n }\n 4u\n p16:gp2\n d16\n (center (p40:sp24 ph1) (p22 ph1):f3 )\n 4u\n p16:gp2\n d16\n DELTA4 BLKGRAD\n (p21 ph14):f3\n\n go=2 ph31 \n d11 mc #0 to 2 \n F1EA(iu0 & ip13*2 & ip14*2, id0 & ip10*2 & ip31*2)\n\nexit \n \nph1=0 \nph10=0\nph11=2 0 3 1 \nph21=2 0 1 3\nph12=0 \n#ifdef DQ\nph13=1 3 2 0\nph23=1 3 0 2\nph14=3\n#else \/* ZQ *\/\nph13=1 3 0 2\nph23=1 3 2 0\nph14=1\n#endif\nph16=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph31=0 2 3 1 2 0 1 3\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB decoupling (low power)\n;sp23: f1 channel - shaped pulse 120 degree \n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n; (or Q5.1000 (90o) (2.0ms at 600.13 MHz) )\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) = in0\/2-p21*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(4J)NH\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_90.1000: 0.514\n; Pc9_4_120.1000: 0.529\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/ SW(N) = 2 * DW(N)\n;nd0: 1\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: Echo-AntiEcho\n\n\n;use gradient ratio:\tgp 0 : gp 1 : gp 2\n;\t\t\t-16 : 11 : 7\n\n\n;for z-only gradients:\n;gpz0: -16%\n;gpz1: 11%\n;gpz2: 7%\n\n;use gradient files: \n;gpnam0: SMSQ10.100\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"1cefffbaf914328f2ca33ec1b6f6754d0b7cdc70","subject":"fixing B_HNCA.cw","message":"fixing B_HNCA.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"B_HNCA.cw","new_file":"B_HNCA.cw","new_contents":";IBS_Best_HNCA\n;BH-HNCA\n;using broadband 15N pulses\n;with option for NUWS in 13C dimension\n;ZGOPTION -DINEPT\n;BB 10\/01\/14\n;\n;$CLASS=BB-Assign\n;$DIM=3D\n;$TYPE=BEST-HSQC\n;$SUBTYPE=\n;$COMMENT=\n\n;NUWS: the vclist is applied to the 13C dimension\n;Note that it does NOT require 1 to be added to the first point (like some 2D experiments)\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n;define delay DELTA9\n;define delay DELTA10\n\n\/*******************************************************************\/\n\/* calculation of shaped 1H pulse parameters *\/\n\/*******************************************************************\/\n\"p41=7.2\/(cnst2*bf1\/1000000)\" \/* PC9 pulse length *\/\n\"spw25=plw1*(pow((p1*1.01\/p41)\/0.125,2))\" \/* PC9 power level *\/\n\"spoff25=bf1*(cnst1\/1000000)-o1\" \/* PC9 offset *\/\n;\"spoal25=0.5\"\n\n\"p42=4.875\/(cnst2*bf1\/1000000)\" \/* REBURP pulse length *\/\n\"spw26=plw1*(pow((p1*1.97\/p42)\/0.0798,2))\" \/* REBURP power level *\/\n\"spoff26=bf1*(cnst1\/1000000)-o1\" \/* REBURP offset *\/\n;\"spoal26=0.5\"\n\n\"p43=4.6\/(cnst2*bf1\/1000000)\" \/* EBURP pulse length *\/\n\"spw28=plw1*(pow((p1*1.04\/p43)\/0.06103,2))\" \/* EBURP power level *\/\n\"spoff28=bf1*(cnst1\/1000000)-o1\" \/* EBURP offset *\/\n# ifdef INEPT\n# else \n\"spw29=plw1*(pow((p1*1.04\/p43)\/0.06103,2))\" \/* EBURP_TR power level *\/\n# endif \/*INEPT*\/\n\n;\"spoal28=0\"\n\"spoff29=bf1*(cnst1\/1000000)-o1\" \/* EBURP_TR offset *\/\n;\"spoal29=1.0\"\n\n\"p44 =p1*8.0\" \/* BIP pulse length *\/\n\"spoff30=0.0\" \/* BIP offset *\/\n\"spw30=plw1\" \/* BIP power level *\/\n\n\n\/*******************************************************************\/\n\/* calculation of shaped 13C pulse parameters *\/\n\/*******************************************************************\/\n\n\"p13=4.6\/(60.0*bf2\/1000000)\" \/* EBURP pulse length *\/\n\"spw2=plw2*(pow((p3*1.04\/p13)\/0.06103,2))\" \/* EBURP power level *\/\n\"spw8=plw2*(pow((p3*1.04\/p13)\/0.06103,2))\" \/* EBURP_TR power level *\/\n;\"spoal2=0\"\n;\"spoal8=1\"\n\n\"p14=4.875\/(70.0*bf2\/1000000)\" \/* REBURP pulse length *\/\n\"spw3=plw2*(pow((p3*1.97\/p14)\/0.0798,2))\" \/* REBURP power level *\/\n;\"spw5=plw2*(pow((p3*1.97\/p14)\/0.0798,2))\" \/* REBURP power level *\/\n\"spw7=plw2*(pow((p3*1.97\/p14)\/0.0798,2))\" \/* REBURP power level *\/\n\n\n;\"cnst21 = 173.0\" \/* CO frequency offset *\/\n;\"cnst22 = 54.0\" \/* CA frequency offset *\/\n\n\"spoff2=0\"\n\"spoff3=0\"\n\"spoff5=bf2*((cnst22-cnst21)\/1000000)\" \/* shift from CO to CA *\/\n\"spoff7=bf2*((cnst21-cnst22)\/1000000)\" \/* shift from CA to CO *\/\n\"spoff8=0\"\n\"spoff9=0\"\n\n\/*******************************************************************\/\n\/* calculation of shaped 15N pulse parameters *\/\n\/*******************************************************************\/\n\"p50 =500u\" \/* BIP pulse length *\/\n\"spoff50=0.0\" \/* BIP offset *\/\n\"spw50=plw3*(pow((p21*8\/p50),2))\" \/* BIP power level *\/\n\n\"p51=4.875\/(40*bf3\/1000000)\" \/* REBURP pulse length *\/\n\"spw51=plw3*(pow((p21*1.97\/p51)\/0.0798,2))\" \/* REBURP power level *\/\n\"spoff51=0.0\" \/* REBURP offset *\/\n;\"spoal51=0.5\"\n\n\/*******************************************************************\/\n\/* DELAYS *\/\n\/*******************************************************************\/\n\"d11=30m\"\n\n\"d25=2.5m\"\n\"d26=2.7m\"\n\n# ifdef INEPT\n\"d23=12m\"\n\"DELTA4=d23-d26-p14-p44+p21*4\/PI\"\n# else \n\"d23=12m-p43\"\n\"DELTA4=d23-d26-p16-d16-p14-p44+p21*4\/PI\"\n# endif \/*INEPT*\/\n\"d24=12m\"\n\n\"DELTA1=d25-p41*0.5-p42*0.5+p50*0.5\"\n\"DELTA2=d26-p16-d16-p42*0.5\"\n\"DELTA3=d26-p17-d16-p43*0.5-p42*0.5\"\n\"if (p50 > p14) DELTA5=p50-p14\"\n\"if (p50 <= p14) DELTA5=0\"\n\"DELTA6=d24-p51*0.5\"\n\"DELTA7=d24-p51*0.5-d26-p44\"\n\"DELTA8=p16+d16+de+8u\"\n\"DELTA9=d26-p14\"\n\n\n\n\/*******************************************************************\/\n\/* time incremennts in 13CO dimension *\/\n\/*******************************************************************\/\n\"d0=3u\"\n\"in0=inf1\/2\"\n\n\/*******************************************************************\/\n\/* time incremennts in 15N dimension *\/\n\/*******************************************************************\/\n\n;\"d10=10u\"\n;\"in10=inf2\/2\"\n;\"cnst30=0.5*(td2*0.5-1)*inf2\/1000000\"\n;\"if(cnst30 > d23) in29=(cnst30-d23)\/(td2*0.5-1)\"\n;\"if(cnst30 <= d23) in29=0\"\n;\"d30=d23+10u\" \/* t2a *\/\n;\"if(cnst30 > d23) in30=in10-in29\"\n;\"if(cnst30 <= d23) in30=in10\"\n\n\"d10=3u\"\n\"d30=d23+3u\"\n# ifdef INEPT\n\"d29=0\" \/* t2b *\/\n# else\n\"d29=p43\" \/* t2b *\/\n# endif \/*INEPT*\/\n\"in10=inf2\/2\"\n\n\"FACTOR2=d30*10000000*2\/td2\"\n\"in30=FACTOR2\/10000000\"\n\n\"if ( in30 > in10 ) { in29 = 0; } else { in29=in10-in30; }\"\n\"if ( in30 > in10 ) { in30 = in10; }\"\n\n\/*******************************************************************\/\n\n#ifdef NUWS\ndefine loopcounter dsFlag\ndefine list nuwslist=<$VCLIST>\n\"dsFlag=1\"\n#endif \/* NUWS *\/\n\n\n\"acqt0=0\"\nbaseopt_echo\n\naqseq 312\n\n1 d11 ze\n2 d11 do:f3\n3 5u\n d1 pl1:f1 pl2:f2 pl3:f3\n 50u UNBLKGRAD\n\/**************************************\/\n\/* H-N transfer *\/\n\/**************************************\/\n (p41:sp25 ph1) \/* PC9 *\/\n \n DELTA1\n (center (p42:sp26 ph2) (p50:sp50 ph1):f3 )\n\n DELTA1\n (p41:sp25 ph2):f1 \/* PC9 *\/\n\n p16:gp3\n d16 pl3:f3\n\/**************************************\/\n\/* 15N-13CA transfer *\/\n\/**************************************\/\n 30u fq=cnst22(bf ppm):f2 \/* F2 carrier at CA *\/\n\n (p21 ph1):f3\n DELTA6\n (center (p14:sp3 ph1):f2 (p51:sp51 ph1):f3 ) \/* CO ,N 180deg *\/\n DELTA7 pl3:f3\n (p44:sp30 ph1)\n d26\n (p21 ph1):f3\n\n p16:gp4\n d16\n\/************************************************\/\n\/* 13CA editing **\/\n\/************************************************\/\n (p13:sp2 ph14):f2 \/* CA 90deg Exc *\/\n d0\n (center (p44:sp30 ph1):f1 (p14:sp7 ph1):f2 (p50:sp50 ph1):f3 ) \/* H, CO ,N 180deg *\/\n d0\n (p14:sp3 ph1):f2\n 4u\n (center (p44:sp30 ph1):f1 (p14:sp7 ph1):f2 (p50:sp50 ph1):f3 ) \/* H, CO ,N 180deg *\/\n 10u\n (p13:sp8 ph1):f2 \/* CA 90deg FB *\/\n \n \n p17:gp3\n d16 pl3:f3\n\/************************************************\/\n\/* 15N-13CA INEPT with 15N editing **\/\n\/************************************************\/\n# ifdef INEPT\n (p21 ph10):f3\n (p50:sp50 ph1):f3\n d10\n (p14:sp7 ph1):f2 \/* CO 180deg *\/\n DELTA9 \/* 1\/4JNH-p14 *\/\n (p44:sp30 ph1)\n DELTA4 \n (p14:sp3 ph1):f2 \/* CO 180deg *\/\n d29 \/* t2b *\/\n (p50:sp50 ph1):f3\n d30 pl3:f3 \/* t2a *\/\n\n# else\n (p21 ph10):f3\n (p50:sp50 ph1):f3\n d10\n (p14:sp7 ph1):f2 \/* CA 180deg *\/\n DELTA9 \/* 1\/4JNH-p14 *\/\n (p44:sp30 ph1)\n DELTA4 \n p16:gp1*EA\n d16\n (p14:sp3 ph1):f2 \/* CO 180deg *\/\n d29 \/* t2b *\/\n (p50:sp50 ph1):f3\n d30 pl3:f3 \/* t2a *\/\n (p43:sp28 ph1) \/* EBURP *\/\n# endif \/*INEPT*\/\n\n\/**************************************\/\n\/* H-N back transfer *\/\n\/* INEPT version *\/\n\/**************************************\/\n# ifdef INEPT\n (p21 ph4):f3\n p17:gp5\n d16\n\n (p43:sp28 ph1) \/* EBURP *\/\n p16:gp6\n d16\n DELTA2\n (center (p42:sp26 ph2) (p51:sp51 ph1):f3 )\n DELTA2 pl16:f3\n p16:gp6\n d16 BLKGRAD\n# else\n\/**************************************\/\n\/* H-N back transfer *\/\n\/* SE version *\/\n\/**************************************\/\n (p21 ph4):f3\n p16:gp5\n d16\n DELTA2\n\n (center (p42:sp26 ph1) (p51:sp51 ph1):f3 )\n DELTA2\n p16:gp5\n d16 pl3:f3\n (p21 ph5):f3\n (p43:sp29 ph2) \/* EBURP_REV *\/\n\/**************************************\/\n p17:gp6\n d16\n DELTA3\n (center (p42:sp26 ph2) (p51:sp51 ph2):f3 )\n DELTA3\n p17:gp6\n d16\n (p43:sp28 ph1) \/* EBURP *\/\n\/**************************************\/\n DELTA8\n (p42:sp26 ph1) \/* REBURP *\/\n p16:gp2\n d16 pl16:f3\n 4u BLKGRAD\n# endif \/*INEPT*\/\n\n\/**************************************\/\n\/* Signal detection & looping *\/\n\/**************************************\/\n go=2 ph31 cpds3:f3\n\n#ifdef NUWS\n if \"dsFlag==0\" goto 10\n zd\n \"dsFlag=0\"\n goto 2 ; repeat following ds (without counting it as part of vclist)\n10 4u\n ; repeat acquisition block according to schedule in vclist\n lo to 2 times nuwslist\n#endif \/* NUWS *\/\n\n\n\n d11 do:f3 mc #0 to 2 \n#ifdef NUWS\n F1PH(calph(ph14, +90) & calclist(nuwslist,1), caldel(d0, +in0)& calph(ph14, +180)& calph(ph31, +180))\n#else\n F1PH(calph(ph14, +90), caldel(d0, +in0)& calph(ph14, +180)& calph(ph31, +180))\n#endif\n# ifdef INEPT\n F2PH(calph(ph10, +90), caldel(d10, +in10) & caldel(d29, +in29) & caldel(d30, -in30) & calph(ph10, +180) & calph(ph31, +180))\n# else\n F2EA(calgrad(EA) & calph(ph5, +180), caldel(d10, +in10) & caldel(d29, +in29) & caldel(d30, -in30) & calph(ph10, +180) & calph(ph31, +180))\n# endif \/*INEPT*\/\n\nexit\n\n\nph1=0\nph2=3 \nph3=2\nph4=0\nph5=1\nph10=0 0 2 2\nph14=0 2\nph18=0 0 0 0 2 2 2 2\nph31=0 2 2 0\n\n\n;pl0 : 0W\n;pl1 : f1 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;spnam2: Eburp2.1000\n;spnam3: Reburp.1000\n;spnam7: Reburp.1000\n;spnam8: Eburp2tr.1000\n;spoal2: 0\n;spoal3: 0.5\n;spoal7: 0.5\n;spoal8: 1\n;spnam25: Pc9_4_90.1000\n;spnam26: Reburp.1000\n;spnam28: Eburp2.1000\n;spnam29: Eburp2tr.1000\n;spnam30: Bip720,50,20.1\n;spoal25: 0.5\n;spoal26: 0.5\n;spoal28: 0\n;spoal30: 0.5\n;spnam50: Bip720,50,20.1\n;spnam51: Reburp.1000\n;spoal50: 0.5\n;spoal51: 0.5\n;p1: 90 degree hard pulse (1H)\n;p3: 90 degree hard pulse (13C)\n;p21: 90 degree hard pulse (15N)\n;p16: homospoil\/gradient pulse [500 usec]\n;p17: homospoil\/gradient pulse [300 usec]\n;p21: f3 channel - 90 degree high power pulse\n;p22: f3 channel - 180 degree high power pulse\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p17: gradient pulse 3 [300 usec]\n;p41: PC9\n;p42: REBURP\n;p43: EBURP\n;d0 : incremented delay (F1) [3 usec]\n;d1 : relaxation delay [200 ms]\n;d11: delay for disk I\/O [30 msec]\n;d16: delay for homospoil\/gradient recovery [200 usec]\n;d25: 1\/(4J(NH) \n;d26: 1\/(4J(NH) \n;d27: 1\/(4J(NH) \n;cnst1: H(N) excitation frequency (in ppm) [8.2 ppm]\n;cnst2: H(N) excitation band width (in ppm) [3.87 ppm]\n;cnst21: CO chemical shift offset (in ppm) [173 ppm]\n;cnst22: Calpha chemical shift offset (in ppm) [54 ppm]\n;cnst26: Call chemical shift (offset, in ppm) [101 ppm]\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/(2 * SW(N)) = DW(N)\n;nd0: 2\n;ns: 4 * n\n;ds: >= 16\n;td1: number of experiments in F1\n;o2p: 54 ppm\n;o3p: 118 ppm\n\n;for z-only gradients:\n\n;use gradient files: \n;gpnam1: SMSQ10.32\n;gpnam2: SMSQ10.32\n;gpnam3: SMSQ10.32\n;gpnam4: SMSQ10.32\n;gpnam5: SMSQ10.32\n;gpnam6: SMSQ10.32\n;gpnam7: SMSQ10.32\n;gpz3: -15%\n;gpz4: 30%\n;gpz5: 22%\n;gpz6: 60%\n\n;zgoptns: use -DINEPT\n\n\n;Processing\n\n;PHC0(F1): 45.0\n\n\n\n;$Id: b_trosyetf3gpsi,v 1.2.2.1.4.1 2012\/01\/31 17:56:18 ber Exp $\n","old_contents":";IBS_Best_HNCA\n;BH-HNCA\n;using broadband 15N pulses\n;with option for NUWS in 13C dimension\n;ZGOPTION -DINEPT\n;BB 10\/01\/14\n;\n;$CLASS=BB-Assign\n;$DIM=3D\n;$TYPE=BEST-HSQC\n;$SUBTYPE=\n;$COMMENT=\n\n;NUWS: the vclist is applied to the 13C dimension\n;Note that it does NOT require 1 to be added to the first point (like some 2D experiments)\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n;define delay DELTA9\n;define delay DELTA10\n\n\/*******************************************************************\/\n\/* calculation of shaped 1H pulse parameters *\/\n\/*******************************************************************\/\n\"p41=7.2\/(cnst2*bf1\/1000000)\" \/* PC9 pulse length *\/\n\"spw25=plw1*(pow((p1*1.01\/p41)\/0.125,2))\" \/* PC9 power level *\/\n\"spoff25=bf1*(cnst1\/1000000)-o1\" \/* PC9 offset *\/\n;\"spoal25=0.5\"\n\n\"p42=4.875\/(cnst2*bf1\/1000000)\" \/* REBURP pulse length *\/\n\"spw26=plw1*(pow((p1*1.97\/p42)\/0.0798,2))\" \/* REBURP power level *\/\n\"spoff26=bf1*(cnst1\/1000000)-o1\" \/* REBURP offset *\/\n;\"spoal26=0.5\"\n\n\"p43=4.6\/(cnst2*bf1\/1000000)\" \/* EBURP pulse length *\/\n\"spw28=plw1*(pow((p1*1.04\/p43)\/0.06103,2))\" \/* EBURP power level *\/\n\"spoff28=bf1*(cnst1\/1000000)-o1\" \/* EBURP offset *\/\n# ifdef INEPT\n# else \n\"spw29=plw1*(pow((p1*1.04\/p43)\/0.06103,2))\" \/* EBURP_TR power level *\/\n# endif \/*INEPT*\/\n\n;\"spoal28=0\"\n\"spoff29=bf1*(cnst1\/1000000)-o1\" \/* EBURP_TR offset *\/\n;\"spoal29=1.0\"\n\n\"p44 =p1*8.0\" \/* BIP pulse length *\/\n\"spoff30=0.0\" \/* BIP offset *\/\n\"spw30=plw1\" \/* BIP power level *\/\n\n\n\/*******************************************************************\/\n\/* calculation of shaped 13C pulse parameters *\/\n\/*******************************************************************\/\n\n\"p13=4.6\/(60.0*bf2\/1000000)\" \/* EBURP pulse length *\/\n\"spw2=plw2*(pow((p3*1.04\/p13)\/0.06103,2))\" \/* EBURP power level *\/\n\"spw8=plw2*(pow((p3*1.04\/p13)\/0.06103,2))\" \/* EBURP_TR power level *\/\n;\"spoal2=0\"\n;\"spoal8=1\"\n\n\"p14=4.875\/(70.0*bf2\/1000000)\" \/* REBURP pulse length *\/\n\"spw3=plw2*(pow((p3*1.97\/p14)\/0.0798,2))\" \/* REBURP power level *\/\n;\"spw5=plw2*(pow((p3*1.97\/p14)\/0.0798,2))\" \/* REBURP power level *\/\n\"spw7=plw2*(pow((p3*1.97\/p14)\/0.0798,2))\" \/* REBURP power level *\/\n\n\n;\"cnst21 = 173.0\" \/* CO frequency offset *\/\n;\"cnst22 = 54.0\" \/* CA frequency offset *\/\n\n\"spoff2=0\"\n\"spoff3=0\"\n\"spoff5=bf2*((cnst22-cnst21)\/1000000)\" \/* shift from CO to CA *\/\n\"spoff7=bf2*((cnst21-cnst22)\/1000000)\" \/* shift from CA to CO *\/\n\"spoff8=0\"\n\"spoff9=0\"\n\n\/*******************************************************************\/\n\/* calculation of shaped 15N pulse parameters *\/\n\/*******************************************************************\/\n\"p50 =500u\" \/* BIP pulse length *\/\n\"spoff50=0.0\" \/* BIP offset *\/\n\"spw50=plw3*(pow((p21*8\/p50),2))\" \/* BIP power level *\/\n\n\"p51=4.875\/(40*bf3\/1000000)\" \/* REBURP pulse length *\/\n\"spw51=plw3*(pow((p21*1.97\/p51)\/0.0798,2))\" \/* REBURP power level *\/\n\"spoff51=0.0\" \/* REBURP offset *\/\n;\"spoal51=0.5\"\n\n\/*******************************************************************\/\n\/* DELAYS *\/\n\/*******************************************************************\/\n\"d11=30m\"\n\n\"d25=2.5m\"\n\"d26=2.7m\"\n\n# ifdef INEPT\n\"d23=12m\"\n\"DELTA4=d23-d26-p14-p44+p21*4\/PI\"\n# else \n\"d23=12m-p43\"\n\"DELTA4=d23-d26-p16-d16-p14-p44+p21*4\/PI\"\n# endif \/*INEPT*\/\n\"d24=12m\"\n\n\"DELTA1=d25-p41*0.5-p42*0.5+p50*0.5\"\n\"DELTA2=d26-p16-d16-p42*0.5\"\n\"DELTA3=d26-p17-d16-p43*0.5-p42*0.5\"\n\"if (p50 > p14) DELTA5=p50-p14\"\n\"if (p50 <= p14) DELTA5=0\"\n\"DELTA6=d24-p51*0.5\"\n\"DELTA7=d24-p51*0.5-d26-p44\"\n\"DELTA8=p16+d16+de+8u\"\n\"DELTA9=d26-p14\"\n\n\n\n\/*******************************************************************\/\n\/* time incremennts in 13CO dimension *\/\n\/*******************************************************************\/\n\"d0=3u\"\n\"in0=inf1\/2\"\n\n\/*******************************************************************\/\n\/* time incremennts in 15N dimension *\/\n\/*******************************************************************\/\n\n;\"d10=10u\"\n;\"in10=inf2\/2\"\n;\"cnst30=0.5*(td2*0.5-1)*inf2\/1000000\"\n;\"if(cnst30 > d23) in29=(cnst30-d23)\/(td2*0.5-1)\"\n;\"if(cnst30 <= d23) in29=0\"\n;\"d30=d23+10u\" \/* t2a *\/\n;\"if(cnst30 > d23) in30=in10-in29\"\n;\"if(cnst30 <= d23) in30=in10\"\n\n\"d10=3u\"\n\"d30=d23+3u\"\n# ifdef INEPT\n\"d29=0\" \/* t2b *\/\n# else\n\"d29=p43\" \/* t2b *\/\n# endif \/*INEPT*\/\n\"in10=inf2\/2\"\n\n\"FACTOR2=d30*10000000*2\/td2\"\n\"in30=FACTOR2\/10000000\"\n\n\"if ( in30 > in10 ) { in29 = 0; } else { in29=in10-in30; }\"\n\"if ( in30 > in10 ) { in30 = in10; }\"\n\n\/*******************************************************************\/\n\n#ifdef NUWS\ndefine loopcounter dsFlag\ndefine list nuwslist=<$VCLIST>\n\"dsFlag=1\"\n#endif \/* NUWS *\/\n\n\n\"acqt0=0\"\nbaseopt_echo\n\naqseq 312\n\n1 d11 ze\n2 d11 do:f3\n3 5u\n d1 pl1:f1 pl2:f2 pl3:f3\n 50u UNBLKGRAD\n\/**************************************\/\n\/* H-N transfer *\/\n\/**************************************\/\n (p41:sp25 ph1) \/* PC9 *\/\n \n DELTA1\n (center (p42:sp26 ph2) (p50:sp50 ph1):f3 )\n\n DELTA1\n (p41:sp25 ph2):f1 \/* PC9 *\/\n\n p16:gp3\n d16 pl3:f3\n\/**************************************\/\n\/* 15N-13CA transfer *\/\n\/**************************************\/\n 30u fq=cnst22(bf ppm):f2 \/* F2 carrier at CA *\/\n\n (p21 ph1):f3\n DELTA6\n (center (p14:sp3 ph1):f2 (p51:sp51 ph1):f3 ) \/* CO ,N 180deg *\/\n DELTA7 pl3:f3\n (p44:sp30 ph1)\n d26\n (p21 ph1):f3\n\n p16:gp4\n d16\n\/************************************************\/\n\/* 13CA editing **\/\n\/************************************************\/\n (p13:sp2 ph14):f2 \/* CA 90deg Exc *\/\n d0\n (center (p44:sp30 ph1):f1 (p14:sp7 ph1):f2 (p50:sp50 ph1):f3 ) \/* H, CO ,N 180deg *\/\n d0\n (p14:sp3 ph1):f2\n 4u\n (center (p44:sp30 ph1):f1 (p14:sp7 ph1):f2 (p50:sp50 ph1):f3 ) \/* H, CO ,N 180deg *\/\n 10u\n (p13:sp8 ph1):f2 \/* CA 90deg FB *\/\n \n \n p17:gp3\n d16 pl3:f3\n\/************************************************\/\n\/* 15N-13CA INEPT with 15N editing **\/\n\/************************************************\/\n# ifdef INEPT\n (p21 ph10):f3\n (p50:sp50 ph1):f3\n d10\n (p14:sp7 ph1):f2 \/* CO 180deg *\/\n DELTA9 \/* 1\/4JNH-p14 *\/\n (p44:sp30 ph1)\n DELTA4 \n (p14:sp3 ph1):f2 \/* CO 180deg *\/\n d29 \/* t2b *\/\n (p50:sp50 ph1):f3\n d30 pl3:f3 \/* t2a *\/\n\n# else\n (p21 ph10):f3\n (p50:sp50 ph1):f3\n d10\n (p14:sp7 ph1):f2 \/* CA 180deg *\/\n DELTA9 \/* 1\/4JNH-p14 *\/\n (p44:sp30 ph1)\n DELTA4 \n p16:gp1*EA\n d16\n (p14:sp3 ph1):f2 \/* CO 180deg *\/\n d29 \/* t2b *\/\n (p50:sp50 ph1):f3\n d30 pl3:f3 \/* t2a *\/\n (p43:sp28 ph1) \/* EBURP *\/\n# endif \/*INEPT*\/\n\n\/**************************************\/\n\/* H-N back transfer *\/\n\/* INEPT version *\/\n\/**************************************\/\n# ifdef INEPT\n (p21 ph4):f3\n p17:gp5\n d16\n\n (p43:sp28 ph1) \/* EBURP *\/\n p16:gp6\n d16\n DELTA2\n (center (p42:sp26 ph2) (p51:sp51 ph1):f3 )\n DELTA2 pl16:f3\n p16:gp6\n d16 BLKGRAD\n# else\n\/**************************************\/\n\/* H-N back transfer *\/\n\/* SE version *\/\n\/**************************************\/\n (p21 ph4):f3\n p16:gp5\n d16\n DELTA2\n\n (center (p42:sp26 ph1) (p51:sp51 ph1):f3 )\n DELTA2\n p16:gp5\n d16 pl3:f3\n (p21 ph5):f3\n (p43:sp29 ph2) \/* EBURP_REV *\/\n\/**************************************\/\n p17:gp6\n d16\n DELTA3\n (center (p42:sp26 ph2) (p51:sp51 ph2):f3 )\n DELTA3\n p17:gp6\n d16\n (p43:sp28 ph1) \/* EBURP *\/\n\/**************************************\/\n DELTA8\n (p42:sp26 ph1) \/* REBURP *\/\n p16:gp2\n d16 pl16:f3\n 4u BLKGRAD\n# endif \/*INEPT*\/\n\n\/**************************************\/\n\/* Signal detection & looping *\/\n\/**************************************\/\n go=2 ph31 cpds3:f3\n\n#ifdef NUWS\n if \"dsFlag==0\" goto 10\n zd\n \"dsFlag=0\"\n goto 2 ; repeat following ds (without counting it as part of vclist)\n10 4u\n ; repeat acquisition block according to schedule in vclist\n lo to 2 times c\n#endif \/* NUWS *\/\n\n\n 3m ivc\n\n\n d11 do:f3 mc #0 to 2 \n#ifdef NUWS\n F1PH(calph(ph14, +90) & calclist(nuwslist,1), caldel(d0, +in0)& calph(ph14, +180)& calph(ph31, +180))\n#else\n F1PH(calph(ph14, +90), caldel(d0, +in0)& calph(ph14, +180)& calph(ph31, +180))\n#endif\n# ifdef INEPT\n F2PH(calph(ph10, +90), caldel(d10, +in10) & caldel(d29, +in29) & caldel(d30, -in30) & calph(ph10, +180) & calph(ph31, +180))\n# else\n F2EA(calgrad(EA) & calph(ph5, +180), caldel(d10, +in10) & caldel(d29, +in29) & caldel(d30, -in30) & calph(ph10, +180) & calph(ph31, +180))\n# endif \/*INEPT*\/\n\nexit\n\n\nph1=0\nph2=3 \nph3=2\nph4=0\nph5=1\nph10=0 0 2 2\nph14=0 2\nph18=0 0 0 0 2 2 2 2\nph31=0 2 2 0\n\n\n;pl0 : 0W\n;pl1 : f1 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;spnam2: Eburp2.1000\n;spnam3: Reburp.1000\n;spnam7: Reburp.1000\n;spnam8: Eburp2tr.1000\n;spoal2: 0\n;spoal3: 0.5\n;spoal7: 0.5\n;spoal8: 1\n;spnam25: Pc9_4_90.1000\n;spnam26: Reburp.1000\n;spnam28: Eburp2.1000\n;spnam29: Eburp2tr.1000\n;spnam30: Bip720,50,20.1\n;spoal25: 0.5\n;spoal26: 0.5\n;spoal28: 0\n;spoal30: 0.5\n;spnam50: Bip720,50,20.1\n;spnam51: Reburp.1000\n;spoal50: 0.5\n;spoal51: 0.5\n;p1: 90 degree hard pulse (1H)\n;p3: 90 degree hard pulse (13C)\n;p21: 90 degree hard pulse (15N)\n;p16: homospoil\/gradient pulse [500 usec]\n;p17: homospoil\/gradient pulse [300 usec]\n;p21: f3 channel - 90 degree high power pulse\n;p22: f3 channel - 180 degree high power pulse\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p17: gradient pulse 3 [300 usec]\n;p41: PC9\n;p42: REBURP\n;p43: EBURP\n;d0 : incremented delay (F1) [3 usec]\n;d1 : relaxation delay [200 ms]\n;d11: delay for disk I\/O [30 msec]\n;d16: delay for homospoil\/gradient recovery [200 usec]\n;d25: 1\/(4J(NH) \n;d26: 1\/(4J(NH) \n;d27: 1\/(4J(NH) \n;cnst1: H(N) excitation frequency (in ppm) [8.2 ppm]\n;cnst2: H(N) excitation band width (in ppm) [3.87 ppm]\n;cnst21: CO chemical shift offset (in ppm) [173 ppm]\n;cnst22: Calpha chemical shift offset (in ppm) [54 ppm]\n;cnst26: Call chemical shift (offset, in ppm) [101 ppm]\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/(2 * SW(N)) = DW(N)\n;nd0: 2\n;ns: 4 * n\n;ds: >= 16\n;td1: number of experiments in F1\n;o2p: 54 ppm\n;o3p: 118 ppm\n\n;for z-only gradients:\n\n;use gradient files: \n;gpnam1: SMSQ10.32\n;gpnam2: SMSQ10.32\n;gpnam3: SMSQ10.32\n;gpnam4: SMSQ10.32\n;gpnam5: SMSQ10.32\n;gpnam6: SMSQ10.32\n;gpnam7: SMSQ10.32\n;gpz3: -15%\n;gpz4: 30%\n;gpz5: 22%\n;gpz6: 60%\n\n;zgoptns: use -DINEPT\n\n\n;Processing\n\n;PHC0(F1): 45.0\n\n\n\n;$Id: b_trosyetf3gpsi,v 1.2.2.1.4.1 2012\/01\/31 17:56:18 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"efffdee78cf1c0903a41c30183df9291bb69fc28","subject":"baseopt for sfhmqcf3gpph.3d.cw","message":"baseopt for sfhmqcf3gpph.3d.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"sfhmqcf3gpph.3d.cw","new_file":"sfhmqcf3gpph.3d.cw","new_contents":";Pseudo-3D\n;\n;sfhmqcf3gpph\n;avance-version (09\/11\/18)\n;SOFAST HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;P.Schanda and B. Brutscher, J. Am. Chem. Soc. 127, 8014 (2005)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"d11=30m\"\n\"d12=20u\"\n\"d21=1s\/(cnst4*2)\"\n\n\n\"in0=inf2\"\n\n\"d0=in0\/2-p21*4\/3.1415\"\n\n\n\"DELTA1=d21-p16-d16-p39*cnst39\"\n\"DELTA2=p39*cnst39-de-4u\"\n\"acqt0=de\"\n\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\naqseq 321\n\n1 ze \n d11 pl26:f3\n2 d1 do:f3\n3 d12 pl3:f3\n 50u UNBLKGRAD\n\n p16:gp2\n d16\n\n (p39:sp23 ph1):f1\n p16:gp1\n d16\n\n# ifdef LABEL_CN\n (center (p40:sp24 ph2):f1 (p8:sp13 ph1):f2 (DELTA1 p21 ph3 d0 p21 ph4 DELTA1):f3 )\n# else\n (center (p40:sp24 ph2):f1 (DELTA1 p21 ph3 d0 p21 ph4 DELTA1):f3 )\n# endif \/*LABEL_CN*\/\n\n\n DELTA2\n p16:gp1\n d16 pl26:f3\n 4u BLKGRAD\n go=2 ph31 cpd3:f3 \n d1 do:f3 mc #0 to 2 \n F1QF(rp3, rd0)\n F2PH(ip3, id0)\nexit \n \n\nph1=0 \nph2=0 \nph3=0 2\nph4=0 0 2 2 \nph31=0 2 2 0\n\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB decoupling (low power)\n;sp13: f2 channel - shaped pulse 180 degree (adiabatic)\n;sp23: f1 channel - shaped pulse 120 degree \n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n; (or Q5.1000 (90o) (2.0ms at 600.13 MHz) )\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) = in0\/2-p21*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(2J)NH\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n; Q5.1000: -0.07\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/ SW(N) = 2 * DW(N)\n;nd0: 1\n;NS: 2 * n\n;DS: 16\n;aq: <= 50 msec\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEC\n;cpd3: decoupling according to sequence defined by cpdprg3: garp4.p62\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n; use pulse of >= 350 usec\n\n\n;use gradient ratio:\tgp 1 : gp 2\n;\t\t\t 11 : 7\n\n\n;for z-only gradients:\n;gpz1: 11%\n;gpz2: 7%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with\n; option -DLABEL_CN (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n;$Id: sfhmqcf3gpph,v 1.1.2.8 2009\/11\/18 11:19:58 ber Exp $\n","old_contents":";Pseudo-3D\n;\n;sfhmqcf3gpph\n;avance-version (09\/11\/18)\n;SOFAST HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;P.Schanda and B. Brutscher, J. Am. Chem. Soc. 127, 8014 (2005)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"d11=30m\"\n\"d12=20u\"\n\"d21=1s\/(cnst4*2)\"\n\n\n\"in0=inf2\"\n\n\"d0=in0\/2-p21*4\/3.1415\"\n\n\n\"DELTA1=d21-p16-d16-p39*cnst39\"\n\"DELTA2=p39*cnst39-de-4u\"\n\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\naqseq 321\n\n1 ze \n d11 pl26:f3\n2 d1 do:f3\n3 d12 pl3:f3\n 50u UNBLKGRAD\n\n p16:gp2\n d16\n\n (p39:sp23 ph1):f1\n p16:gp1\n d16\n\n# ifdef LABEL_CN\n (center (p40:sp24 ph2):f1 (p8:sp13 ph1):f2 (DELTA1 p21 ph3 d0 p21 ph4 DELTA1):f3 )\n# else\n (center (p40:sp24 ph2):f1 (DELTA1 p21 ph3 d0 p21 ph4 DELTA1):f3 )\n# endif \/*LABEL_CN*\/\n\n\n DELTA2\n p16:gp1\n d16 pl26:f3\n 4u BLKGRAD\n go=2 ph31 cpd3:f3 \n d1 do:f3 mc #0 to 2 \n F1QF(rp3, rd0)\n F2PH(ip3, id0)\nexit \n \n\nph1=0 \nph2=0 \nph3=0 2\nph4=0 0 2 2 \nph31=0 2 2 0\n\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB decoupling (low power)\n;sp13: f2 channel - shaped pulse 180 degree (adiabatic)\n;sp23: f1 channel - shaped pulse 120 degree \n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n; (or Q5.1000 (90o) (2.0ms at 600.13 MHz) )\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) = in0\/2-p21*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(2J)NH\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n; Q5.1000: -0.07\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/ SW(N) = 2 * DW(N)\n;nd0: 1\n;NS: 2 * n\n;DS: 16\n;aq: <= 50 msec\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEC\n;cpd3: decoupling according to sequence defined by cpdprg3: garp4.p62\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n; use pulse of >= 350 usec\n\n\n;use gradient ratio:\tgp 1 : gp 2\n;\t\t\t 11 : 7\n\n\n;for z-only gradients:\n;gpz1: 11%\n;gpz2: 7%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with\n; option -DLABEL_CN (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n;$Id: sfhmqcf3gpph,v 1.1.2.8 2009\/11\/18 11:19:58 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"e11aa7903f7fe4cd8bf049438294076f09eed99b","subject":"correcting and testing 13CH3_1H_SQ_CPMG.cw (on 950)","message":"correcting and testing 13CH3_1H_SQ_CPMG.cw (on 950)\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"13CH3_1H_SQ_CPMG.cw","new_file":"13CH3_1H_SQ_CPMG.cw","new_contents":"\/* 13CH3_1H_SQ_CPMG_lek_800_cp\n\nThis pulse sequence will allow one to perform the following experiment:\n\n2D 1H\/13C to measure exchange using 1H SQ magnetization from methyl groups\n\n (tau 180 tau)ncyc C 180y C (tau 180 tau)ncyc\n\nwhere C refers to compensation 1H 180o pulses that compensate for the fact that\n starting from SQ coherence, different coherences are created during the\n evolution of the pulse\n\nAssumes that sample is specifically 13CH3 labeled\n\n 1H: O1 on methyl groups (~1.0ppm)\n pwh = p1 1H pw90 @ power level pl1 highest power\n pwh_cp = p15 1H pw90 @ power level pl15 for CPMG pulses\n\n 13C: O2 centre at 20 ppm\n pwc = p2 13C pw90 @ power level pl2 highest power\n power level pl21 is used for 13C decoupling.\n\nPulse sequence has the option to use regular 180o 1H pulses or 90x240y90x\n (-Dcomp180_flg); the composite pulses are recommended\n\nPulse sequence has the option to begin the CPMG with equal amounts of inphase\n and antiphase (-Dipap_flg) so as to minimize the effects of different\n relaxation between the two that results from Cz. Recommend to use it - there\n is no penalty in terms of extra delays\n\nRecommend: use -Dipap_flg -Dcomp180_flg -Dwater_flg -Df1180\n\nThis method compensates so that the number of 1H 180os is fixed. Does not\n include any 180o in the reference plane. The alternative is to set -Dref_flg\n that then includes the full number of 1H 180 in the reference plane (gives\n lower R2,eff) - not recommended\n\nSequence has option for reburp flag in the center of the CPMG period - not used.\n\nThe sequence uses a fixed time_T2 that is independent of the number of 1H 180o\n pulses\n\nSequence uses xy4 based phase cycle as simulations so that this is preferred\n over xy16\n\nUse ncyc_max = 4*k\n*\/\n\nprosol relations=\n\n#include \n#include \n#include \n\n\/***********************\/\n\/* Define phases *\/\n\/***********************\/\n#define zero ph=0.0\n#define one ph=90.0\n#define two ph=180.0\n#define three ph=270.0\n\n\/***********************\/\n\/* Define pulses *\/\n\/***********************\/\ndefine pulse dly_pg1 \/* Messerle purge pulse *\/\n \"dly_pg1=5m\"\ndefine pulse dly_pg2 \/* Messerle purge pulse *\/\n \"dly_pg2=dly_pg1\/1.62\"\ndefine pulse pwh\n \"pwh=p1\" \/* 1H hard pulse at power level p1 (tpwr) *\/\ndefine pulse pwc\n \"pwc=p2\" \/* 13C pulse at power level pl2 (dhpwr) *\/\ndefine pulse pwh_cp \/* 1H CPMG pulse power level *\/\n \"pwh_cp=p15\"\n\n#ifdef water_flg\n define pulse pw_sl1\n \"pw_sl1=p14\" \/* Eburp1 pulse, ~7000 us *\/\n#endif\n\n#ifdef reb_flg\n define pulse pwh_reb\n \"pwh_reb=4.875\/(cnst8*bf1\/1e6)\" \/* REBURP pulse length *\/\n \"spw8=plw15*(pow((p15*2.0\/pwh_reb)\/0.07981,2))\" \/* REBURP power level *\/\n#endif \/*reb_flg*\/\n\n\/************************\/\n\/* Define delays *\/\n\/************************\/\ndefine delay hscuba \/* length of 1\/2 scuba delay *\/\n \"hscuba=30m\"\ndefine delay taua\n \"taua=d3\" \/* d3 = 1\/4JHC exactly *\/\ndefine delay time_T2\n \"time_T2=d6\" \/* CPMG duration <= 40 ms *\/\n\n\"in0=inf1\/2\"\n\"d11=30m\"\n\"TAU2=0.2u\"\n\n\/************************\/\n\/* Define f1180 *\/\n\/************************\/\n#ifdef f1180\n \"d0=(in0\/2)\"\n#else\n \"d0=(0.2u\/2)\"\n#endif\n\n\/*************************************\/\n\/* Define parameters related to CPMG *\/\n\/*************************************\/\ndefine delay tauCPMG\ndefine delay tauCPMG1\ndefine list ncyc_cp=<$VCLIST>\n\n\/******************************************************\/\n\/* Assign cnsts to check validity of parameter ranges *\/\n\/******************************************************\/\n#ifdef fsat\n \"cnst10=plw10\" \/* tsatpwr pl10 - set max at 0.00005W *\/\n#endif\n\n#ifdef mess_flg\n \"cnst11=plw11\" \/* tpwrmess pl11 - set max at 1.0W *\/\n#endif\n\n#ifdef water_flg\n \"cnst14=spw14\" \/* power level for eburp1 pulse preeceding start of sequenc e *\/\n#endif\n\n\"cnst15=plw15\" \/* tpwrcp - power level for 1H CPMG pulses *\/\n\"cnst21=plw21\" \/* dpwr pl21 - set max at 2.0W *\/\n\n\/**********************\/\n\/* Define CPMG pulses *\/\n\/**********************\/\n#ifdef comp180_flg\n#define cpmg_11 (pwh_cp ph12 pwh_cp*2.66667 ph11 pwh_cp ph12):f1\n#define cpmg_13 (pwh_cp ph14 pwh_cp*2.66667 ph13 pwh_cp ph14):f1\n#define cpmg_21 (pwh_cp ph22 pwh_cp*2.66667 ph21 pwh_cp ph22):f1\n#define cpmg_23 (pwh_cp ph24 pwh_cp*2.66667 ph23 pwh_cp ph24):f1\n\"cnst51=2.333335\"\n#else\n#define cpmg_11 (pwh_cp*2.0 ph11):f1\n#define cpmg_13 (pwh_cp*2.0 ph13):f1\n#define cpmg_21 (pwh_cp*2.0 ph21):f1\n#define cpmg_23 (pwh_cp*2.0 ph23):f1\n\"cnst51=1.0\"\n#endif\n\n#define cpmg_F if \"(nsdone+2)%8 < 4\" {\\n cpmg_11 \\n}\\n else {\\n cpmg_13 \\n}\n#define cpmg_R if \"(nsdone+2)%8 < 4\" {\\n cpmg_21 \\n}\\n else {\\n cpmg_23 \\n}\n\n#ifndef no_compensate\n define loopcounter ncyc_max \/* max value of ncyc used *\/\n \"ncyc_max=l8\"\n \"DELTA8 = pwh_cp*2.0*cnst51*ncyc_max*2.0\"\n#endif\n\n\/************************\/\n\/* Initialize variables *\/\n\/************************\/\n\"l1=0\"\n\"l2=0\"\n\"l3=0\"\n\"spoal8=0.5\"\n\"spoff8=0\"\n\"spoal14=1\"\n\"spoff14=0\"\n\naqseq 321\n\n\"acqt0=0\"\nbaseopt_echo\n\n1 ze\n\/******************************************************************\/\n\/* Check validity of parameters and assign values to some of them *\/\n\/******************************************************************\/\n#ifdef fsat\n if \"cnst10 > 0.00005\" {\n 2u\n print \"error: tpwrmess pl10 too large; < 0.00005W !!!\"\n goto HaltAcqu\n }\n#endif\n#ifdef mess_flg\n if \"cnst11 > 1\" {\n 2u\n print \"error: tpwrmess pl11 too large; < 1W !!!\"\n goto HaltAcqu\n }\n#endif\n#ifdef water_flg\n if \"cnst14 > 0.01\" {\n 2u\n print \"error: power level for eburp1 pulse is too large; < 0.01W !!!\"\n goto HaltAcqu\n }\n#endif\nif \"cnst15 > 15\" {\n 2u\n print \"error: 1H CPMG power pl15 too large; < 15W !!!\"\n goto HaltAcqu\n}\nif \"time_T2 > 40.1m\" {\n 2u\n print \"error: time_T2 too long; < 41ms !!!\"\n goto HaltAcqu\n}\n#ifndef no_compensate\n if \"ncyc_max > 80\" {\n 2u\n print \"error: ncyc_max too large; < 80 !!!\"\n goto HaltAcqu\n }\n if \"DELTA8 > 11m\" {\n 2u\n print \"error: CPMG pulse duration too long; < 10ms !!!\"\n goto HaltAcqu\n }\n#endif\nif \"cnst21 > 6.0\" {\n 2u\n print \"error: dpwr pl21 too large; < 2.0W !!!\"\n goto HaltAcqu\n}\nif \"aq > 64m\" {\n 2u\n print \"error: aq is too long; < 64ms !!!\"\n goto HaltAcqu\n}\n\n2 d11 do:f2\n\/************************\/\n\/* Update list pointers *\/\n\/************************\/\n2u\n\"ncyc_cp.idx=l1\"\n2u rpp11 rpp12 rpp13 rpp14 rpp21 rpp22 rpp23 rpp24\n\n\/****************************************\/\n\/* Continue to check run time variables *\/\n\/****************************************\/\n\"l2 = (trunc(ncyc_cp + 0.3))\"\n2u\n#ifdef no_compensate\n \"l3 = 0\"\n#else \/*no_compensate*\/\n#ifdef ref_flg\n \"l3 = (trunc(ncyc_max - l2 + 0.3))\"\n#else \/*ref_flg*\/\n if \"l2 > 0 \" {\n \"l3 = (trunc(ncyc_max - l2 + 0.3))\"\n }\n else {\n \"l3 = 0\"\n }\n#endif \/*ref_flg*\/\n#endif \/*no_compensate*\/\nif \"l2 > 80\" {\n 2u\n print \"error: ncyc_cp must be < 81 !!!\"\n goto HaltAcqu\n}\nif \"l2 > 0\" {\n \"tauCPMG = (time_T2*0.25)\/l2\"\n#ifdef no_compensate\n \"tauCPMG1 = tauCPMG - pwh_cp*cnst51\"\n#else\n \"tauCPMG1 = tauCPMG - (DELTA8*0.25 + 0.2u*l3)\/l2\"\n#endif\n}\nelse {\n \"tauCPMG = time_T2*0.25\"\n \"tauCPMG1 = 2u\"\n}\n\n\/**********************************\/\n\/* 1H heating compensation period *\/\n\/**********************************\/\n4u pl15:f1\n\n#if defined(ref_flg) || defined(no_compensate)\n \"DELTA = 20u\"\n#else\n if \"l2 == 0\" {\n \"DELTA = DELTA8 + 20u\"\n }\n else {\n \"DELTA = 20u\"\n }\n#endif\n\nDELTA cw:f1 ph26\n2u do:f1\n\n\/*************************************************\/\n\/* Destroy residual 1H magnetization prior to d1 *\/\n\/*************************************************\/\n20u UNBLKGRAD\n\n10u fq=cnst1(sfo hz):f1 \/* 1H SFO1 @ tof(water) *\/\n4u pl1:f1 \/* power pl1 for 1H pulses *\/\n(pwh ph26):f1\n\n2u\np50:gp0*0.5\nd16\n\n(pwh ph27):f1\n\n2u\np50:gp0\nd16\n\n4u BLKGRAD\n\n\/******************\/\n\/* Messerle purge *\/\n\/******************\/\n#ifdef mess_flg\n 4u pl11:f1\n (dly_pg1 ph26):f1\n 2u\n (dly_pg2 ph27):f1\n#endif\n\n\/*****************\/\n\/* Presaturation *\/\n\/*****************\/\n#ifdef fsat\n 4u pl10:f1\n d1 cw:f1 ph26\n 2u do:f1\n 4u pl1:f1\n#ifdef fscuba\n hscuba\n (pwh ph26 pwh*2.0 ph27 pwh ph26):f1\n hscuba\n#endif \/*fscuba*\/\n#else \/*fsat*\/\n 4u pl1:f1\n d1\n#endif \/*fsat*\/\n20u UNBLKGRAD\n\n\/**************************\/\n\/* Water selective Eburp1 *\/\n\/**************************\/\n#ifdef water_flg\n 2u\n (pw_sl1:sp14 ph26):f1\n 2u\n 2u\n p50:gp0\n d16\n#endif\n\n\/****************************************\/\n\/* Destroy 13C equlibrium magnetization *\/\n\/****************************************\/\n4u pl2:f2\n(pwc ph26):f2\n\n2u\np50:gp0\nd16\n\n\/**************************\/\n\/* This is the real start *\/\n\/**************************\/\n10u fq=0(sfo hz):f1\n4u pl1:f1\n\n(pwh ph26):f1\n\n2u\np51:gp1\nd16\n\n\"DELTA = taua*2.0 - 2u - p51 - d16 - pwh*2.0\/PI\"\nDELTA\n\n\/*******************\/\n\/* t1 period *\/\n\/*******************\/\n(pwc ph1):f2\n\n\"TAU1=larger(d0-pwh*2.0-pwc*2.0\/PI,TAU2)\"\nTAU1\n\n(pwh ph26 pwh*2.0 ph27 pwh ph26):f1\n\nTAU1\n\n(pwc ph26):f2\n\n\/************************************************\/\n\/* Option to create 50%\/50% IP\/AP prior to CPMG *\/\n\/************************************************\/\n#ifdef ipap_flg\n if \"nsdone%4 < 2\" {\n \"DELTA = taua + 4u\"\n DELTA\n (pwh ph26 pwh*2.0 ph27 pwh ph26):f1\n }\n else {\n \"DELTA = taua - 4u\"\n DELTA\n }\n#else\n 4u\n (pwh ph26 pwh*2.0 ph27 pwh ph26):f1\n#endif\n4u pl15:f1\n\n\/*********************************\/\n\/* The first half of CPMG period *\/\n\/*********************************\/\n if \"l2 > 0\" {\n3 tauCPMG1\n cpmg_F\n tauCPMG1 ipp11 ipp12 ipp13 ipp14 ipp21 ipp22 ipp23 ipp24\n lo to 3 times l2\n\n }\n\n if \"l3 > 0\" {\n4 0.2u\n cpmg_F\n 0.2u ipp11 ipp12 ipp13 ipp14 ipp21 ipp22 ipp23 ipp24\n lo to 4 times l3\n\n}\n\n\/*****************************\/\n\/* The central 180o 1H pulse *\/\n\/*****************************\/\n#ifdef reb_flg\n 4u\n (pwh_reb:sp8 ph2):f1\n 4u pl15:f1\n#else \/*reb_flg*\/\n (pwh_cp*2.0 ph2):f1\n#endif \/*reb_flg*\/\n\n\/**********************************\/\n\/* The second half of CPMG period *\/\n\/**********************************\/\n if \"l3 > 0\" {\n5 0.2u dpp11 dpp12 dpp13 dpp14 dpp21 dpp22 dpp23 dpp24\n cpmg_R\n 0.2u\n lo to 5 times l3\n\n }\n\n if \"l2 > 0\" {\n6 tauCPMG1 dpp11 dpp12 dpp13 dpp14 dpp21 dpp22 dpp23 dpp24\n cpmg_R\n tauCPMG1\n lo to 6 times l2\n\n }\n\n\/**********************\/\n\/* C->H back transfer *\/\n\/**********************\/\n#ifdef ipap_flg\n if \"nsdone%4 >= 2\" {\n 4u pl1:f1\n (pwh ph26 pwh*2.0 ph29 pwh ph26):f1\n 4u\n }\n#endif\n#ifdef ipap_flg\n \"DELTA = taua - 2u - p51 - d16 - 4u - 4u - de\"\n#else\n \"DELTA = taua*2.0 - 2u - p51 - d16 - 4u - 4u - de\"\n#endif\nDELTA\n\n2u\np51:gp1\nd16\n\n\/************************************************************\/\n\/* Option for 3-9-19 Watergate for better water suppression *\/\n\/************************************************************\/\n#ifdef wgate_flg\n 4u pl1:f1\n \"DELTA = 4u + 4u + de + 4u + de\"\n DELTA\n\n 2u\n p52:gp2\n d17\n\n (pwh*0.231 ph27):f1\n d19*2.0\n (pwh*0.692 ph29):f1\n d19*2.0\n (pwh*1.462 ph27):f1\n d19*2.0\n (pwh*1.462 ph27):f1\n d19*2.0\n (pwh*0.692 ph29):f1\n d19*2.0\n (pwh*0.231 ph27):f1\n\n 2u\n p52:gp2\n d17\n#endif\n\n4u BLKGRAD\n4u pl21:f2 \/* lower power for 13C decoupling *\/\n\n\/********************************\/\n\/* Signal detection and looping *\/\n\/********************************\/\ngo=2 ph31 cpds2:f2\n d11 do:f2 mc #0 to 2\n F2QF(calclc(l1, 1))\n F1PH(calph(ph1, +90), caldel(d0, +in0) & calph(ph1, +180) & calph(ph31, +180))\n\nHaltAcqu, 1m\nexit\n\nph0=1\nph1=0 2\nph2=1 1 3 3 1 1 3 3 3 3 1 1 3 3 1 1\nph11=0 1 0 1\nph12=ph11-ph0\nph13=1 0 1 0\nph14=ph13-ph0\nph21=0 3 0 3\nph22=ph21+ph0\nph23=3 0 3 0\nph24=ph23+ph0\nph26=0\nph27=1\nph28=2\nph29=3\nph31=0 2\n\n;d1: Repetition delay D1\n;d3: taua - set to 1\/4JHC = 2.0 ms\n;d6: time_T2 CPMG duration <= 40ms\n;d11: delay for disk i\/o, 30ms\n;d16: gradient recovery delay, 200us\n;d17: gradient recovery delay for 3-9-19 watergate, 200us\n;d19: delay for binomial water suppression, ~1\/(4*|cnst1|)\n;pl1: tpwr - power level for pwh\n;pl2: dhpwr - power level for 13C pulse pwc (p2)\n;pl10: tsatpwr - power level for presat\n;pl11: tpwrmess - power level for Messerle purge\n;pl15: power level for 1H CPMG pulses pwh_cp\n;pl21: dpwr - power level for 13C decoupling cpd2\n;sp14: power level for eburp1 pulse\n;spnam8: Reburp.1000\n;spnam14: eburp1 pulse on water\n;p1: pwh\n;p2: pwc\n;p14: eburp1 pulse width, typically 7000us\n;p15: 1H pw for CPMG pulses\n;p50: gradient pulse 50 [1000 usec]\n;p51: gradient pulse 51 [500 usec]\n;p52: gradient pulse 52 [800 usec]\n;cpdprg2: 13C decoupling program during t2 [waltz16]\n;pcpd2: 13C pulse width for 13C decoupling\n;cnst1: offset of water from methyls (Hz)\n;cnst8: methyl H excitation bandwidth (ppm)\n;vclist: variable counter list for ncyc_cp\n;l8: ncyc_max (MUST BE SET PROPERLY!)\n;delta8: total duration of 1H CPMG pulses\n;inf1: 1\/SW(X) = 2*DW(X)\n;in0: 1\/(2*SW(x))=DW(X)\n;nd0: 2\n;ns: 4*n\n;FnMODE: States in F1\n;FnMODE: QF in F2\n\n;for z-only gradients:\n;gpz0: 20%\n;gpz1: 30%\n;gpy2: 0% (Z-gradient) or 80% (XYZ-gradient)\n;gpz2: 80% (Z-gradient) or 0% (XYZ-gradient)\n\n;use gradient files:\n;gpnam0: SMSQ10.32\n;gpnam1: SMSQ10.32\n;gpnam2: SMSQ10.32\n\n;zgoptns: Dfsat, Dmess_flg, Dfscuba, Dwater_flg, Dwgate_flg, Df1180, Dcomp180_flg, D ipap_flg, Dreb_flg, Dref_flg, Dno_compensate\n","old_contents":"\/* 13CH3_1H_SQ_CPMG_lek_800_cp\n\nThis pulse sequence will allow one to perform the following experiment:\n\n2D 1H\/13C to measure exchange using 1H SQ magnetization from methyl groups\n\n (tau 180 tau)ncyc C 180y C (tau 180 tau)ncyc\n\nwhere C refers to compensation 1H 180o pulses that compensate for the fact that\n starting from SQ coherence, different coherences are created during the\n evolution of the pulse\n\nAssumes that sample is specifically 13CH3 labeled\n\n 1H: O1 on methyl groups (~1.0ppm)\n pwh = p1 1H pw90 @ power level pl1 highest power\n pwh_cp = p15 1H pw90 @ power level pl15 for CPMG pulses\n\n 13C: O2 centre at 20 ppm\n pwc = p2 13C pw90 @ power level pl2 highest power\n power level pl21 is used for 13C decoupling.\n\nPulse sequence has the option to use regular 180o 1H pulses or 90x240y90x\n (-Dcomp180_flg); the composite pulses are recommended\n\nPulse sequence has the option to begin the CPMG with equal amounts of inphase\n and antiphase (-Dipap_flg) so as to minimize the effects of different\n relaxation between the two that results from Cz. Recommend to use it - there\n is no penalty in terms of extra delays\n\nRecommend: use -Dipap_flg -Dcomp180_flg -Dwater_flg -Df1180\n\nThis method compensates so that the number of 1H 180os is fixed. Does not\n include any 180o in the reference plane. The alternative is to set -Dref_flg\n that then includes the full number of 1H 180 in the reference plane (gives\n lower R2,eff) - not recommended\n\nSequence has option for reburp flag in the center of the CPMG period - not used.\n\nThe sequence uses a fixed time_T2 that is independent of the number of 1H 180o\n pulses\n\nSequence uses xy4 based phase cycle as simulations so that this is preferred\n over xy16\n\nUse ncyc_max = 4*k\n*\/\n\nprosol relations=\n\n#include \n#include \n#include \n\n\/***********************\/\n\/* Define phases *\/\n\/***********************\/\n#define zero ph=0.0\n#define one ph=90.0\n#define two ph=180.0\n#define three ph=270.0\n\n\/***********************\/\n\/* Define pulses *\/\n\/***********************\/\ndefine pulse dly_pg1 \/* Messerle purge pulse *\/\n \"dly_pg1=5m\"\ndefine pulse dly_pg2 \/* Messerle purge pulse *\/\n \"dly_pg2=dly_pg1\/1.62\"\ndefine pulse pwh\n \"pwh=p1\" \/* 1H hard pulse at power level p1 (tpwr) *\/\ndefine pulse pwc\n \"pwc=p2\" \/* 13C pulse at power level pl2 (dhpwr) *\/\ndefine pulse pwh_cp \/* 1H CPMG pulse power level *\/\n \"pwh_cp=p15\"\n\n#ifdef water_flg\n define pulse pw_sl1\n \"pw_sl1=p14\" \/* Eburp1 pulse, ~7000 us *\/\n#endif\n\n#ifdef reb_flg\n define pulse pwh_reb\n \"pwh_reb=4.875\/(cnst8*bf1\/1e6)\" \/* REBURP pulse length *\/\n \"spw8=plw15*(pow((p15*2.0\/pwh_reb)\/0.07981,2))\" \/* REBURP power level *\/\n#endif \/*reb_flg*\/\n\n\/************************\/\n\/* Define delays *\/\n\/************************\/\ndefine delay hscuba \/* length of 1\/2 scuba delay *\/\n \"hscuba=30m\"\ndefine delay taua\n \"taua=d3\" \/* d3 = 1\/4JHC exactly *\/\ndefine delay time_T2\n \"time_T2=d6\" \/* CPMG duration <= 40 ms *\/\n\n\"in0=inf1\/2\"\n\"d11=30m\"\n\"TAU2=0.2u\"\n\n\/************************\/\n\/* Define f1180 *\/\n\/************************\/\n#ifdef f1180\n \"d0=(in0\/2)\"\n#else\n \"d0=(0.2u\/2)\"\n#endif\n\n\/*************************************\/\n\/* Define parameters related to CPMG *\/\n\/*************************************\/\ndefine delay tauCPMG\ndefine delay tauCPMG1\ndefine list ncyc_cp=<$VCLIST>\n\n\/******************************************************\/\n\/* Assign cnsts to check validity of parameter ranges *\/\n\/******************************************************\/\n#ifdef fsat\n \"cnst10=plw10\" \/* tsatpwr pl10 - set max at 0.00005W *\/\n#endif\n\n#ifdef mess_flg\n \"cnst11=plw11\" \/* tpwrmess pl11 - set max at 1.0W *\/\n#endif\n\n#ifdef water_flg\n \"cnst14=spw14\" \/* power level for eburp1 pulse preeceding start of sequenc e *\/\n#endif\n\n\"cnst15=plw15\" \/* tpwrcp - power level for 1H CPMG pulses *\/\n\"cnst21=plw21\" \/* dpwr pl21 - set max at 2.0W *\/\n\n\/**********************\/\n\/* Define CPMG pulses *\/\n\/**********************\/\n#ifdef comp180_flg\n#define cpmg_11 (pwh_cp ph12 pwh_cp*2.66667 ph11 pwh_cp ph12):f1\n#define cpmg_13 (pwh_cp ph14 pwh_cp*2.66667 ph13 pwh_cp ph14):f1\n#define cpmg_21 (pwh_cp ph22 pwh_cp*2.66667 ph21 pwh_cp ph22):f1\n#define cpmg_23 (pwh_cp ph24 pwh_cp*2.66667 ph23 pwh_cp ph24):f1\n\"cnst51=2.333335\"\n#else\n#define cpmg_11 (pwh_cp*2.0 ph11):f1\n#define cpmg_13 (pwh_cp*2.0 ph13):f1\n#define cpmg_21 (pwh_cp*2.0 ph21):f1\n#define cpmg_23 (pwh_cp*2.0 ph23):f1\n\"cnst51=1.0\"\n#endif\n\n#define cpmg_F if \"(nsdone+2)%8 < 4\" {\\n cpmg_11 \\n}\\n else {\\n cpmg_13 \\n}\n#define cpmg_R if \"(nsdone+2)%8 < 4\" {\\n cpmg_21 \\n}\\n else {\\n cpmg_23 \\n}\n\n#ifndef no_compensate\n define loopcounter ncyc_max \/* max value of ncyc used *\/\n \"ncyc_max=l8\"\n \"DELTA8 = pwh_cp*2.0*cnst51*ncyc_max*2.0\"\n#endif\n\n\/************************\/\n\/* Initialize variables *\/\n\/************************\/\n\"l1=0\"\n\"l2=0\"\n\"l3=0\"\n\"spoal8=0.5\"\n\"spoff8=0\"\n\"spoal14=1\"\n\"spoff14=0\"\n\naqseq 321\n\n\"acqt0=0\"\nbaseopt_echo\n\n1 ze\n\/******************************************************************\/\n\/* Check validity of parameters and assign values to some of them *\/\n\/******************************************************************\/\n#ifdef fsat\n if \"cnst10 > 0.00005\" {\n 2u\n print \"error: tpwrmess pl10 too large; < 0.00005W !!!\"\n goto HaltAcqu\n }\n#endif\n#ifdef mess_flg\n if \"cnst11 > 1\" {\n 2u\n print \"error: tpwrmess pl11 too large; < 1W !!!\"\n goto HaltAcqu\n }\n#endif\n#ifdef water_flg\n if \"cnst14 > 0.01\" {\n 2u\n print \"error: power level for eburp1 pulse is too large; < 0.01W !!!\"\n goto HaltAcqu\n }\n#endif\nif \"cnst15 > 15\" {\n 2u\n print \"error: 1H CPMG power pl15 too large; < 15W !!!\"\n goto HaltAcqu\n}\nif \"time_T2 > 40.1m\" {\n 2u\n print \"error: time_T2 too long; < 41ms !!!\"\n goto HaltAcqu\n}\n#ifndef no_compensate\n if \"ncyc_max > 80\" {\n 2u\n print \"error: ncyc_max too large; < 80 !!!\"\n goto HaltAcqu\n }\n if \"DELTA8 > 10m\" {\n 2u\n print \"error: CPMG pulse duration too long; < 10ms !!!\"\n goto HaltAcqu\n }\n#endif\nif \"cnst21 > 2.0\" {\n 2u\n print \"error: dpwr pl21 too large; < 2.0W !!!\"\n goto HaltAcqu\n}\nif \"aq > 64m\" {\n 2u\n print \"error: aq is too long; < 64ms !!!\"\n goto HaltAcqu\n}\n\n2 d11 do:f2\n\/************************\/\n\/* Update list pointers *\/\n\/************************\/\n2u\n\"ncyc_cp.idx=l1\"\n2u rpp11 rpp12 rpp13 rpp14 rpp21 rpp22 rpp23 rpp24\n\n\/****************************************\/\n\/* Continue to check run time variables *\/\n\/****************************************\/\n\"l2 = (trunc(ncyc_cp + 0.3))\"\n2u\n#ifdef no_compensate\n \"l3 = 0\"\n#else \/*no_compensate*\/\n#ifdef ref_flg\n \"l3 = (trunc(ncyc_max - l2 + 0.3))\"\n#else \/*ref_flg*\/\n if \"l2 > 0 \" {\n \"l3 = (trunc(ncyc_max - l2 + 0.3))\"\n }\n else {\n \"l3 = 0\"\n }\n#endif \/*ref_flg*\/\n#endif \/*no_compensate*\/\nif \"l2 > 80\" {\n 2u\n print \"error: ncyc_cp must be < 81 !!!\"\n goto HaltAcqu\n}\nif \"l2 > 0\" {\n \"tauCPMG = (time_T2*0.25)\/l2\"\n #ifdef no_compensate\n \"tauCPMG1 = tauCPMG - pwh_cp*cnst51\"\n #else\n \"tauCPMG1 = tauCPMG - (DELTA8*0.25 + 0.2u*l3)\/l2\"\n #endif\n}\nelse {\n \"tauCPMG = time_T2*0.25\"\n \"tauCPMG1 = 2u\"\n}\n\n\/**********************************\/\n\/* 1H heating compensation period *\/\n\/**********************************\/\n4u pl15:f1\n\n#if defined(ref_flg) || defined(no_compensate)\n \"DELTA = 20u\"\n#else\n if \"l2 == 0\" {\n \"DELTA = DELTA8 + 20u\"\n }\n else {\n \"DELTA = 20u\"\n }\n#endif\n\nDELTA cw:f1 ph26\n2u do:f1\n\n\/*************************************************\/\n\/* Destroy residual 1H magnetization prior to d1 *\/\n\/*************************************************\/\n20u UNBLKGRAD\n\n10u fq=cnst1(sfo hz):f1 \/* 1H SFO1 @ tof(water) *\/\n4u pl1:f1 \/* power pl1 for 1H pulses *\/\n(pwh ph26):f1\n\n2u\np50:gp0*0.5\nd16\n\n(pwh ph27):f1\n\n2u\np50:gp0\nd16\n\n4u BLKGRAD\n\n\/******************\/\n\/* Messerle purge *\/\n\/******************\/\n#ifdef mess_flg\n 4u pl11:f1\n (dly_pg1 ph26):f1\n 2u\n (dly_pg2 ph27):f1\n#endif\n\n\/*****************\/\n\/* Presaturation *\/\n\/*****************\/\n#ifdef fsat\n 4u pl10:f1\n d1 cw:f1 ph26\n 2u do:f1\n 4u pl1:f1\n#ifdef fscuba\n hscuba\n (pwh ph26 pwh*2.0 ph27 pwh ph26):f1\n hscuba\n#endif \/*fscuba*\/\n#else \/*fsat*\/\n 4u pl1:f1\n d1\n#endif \/*fsat*\/\n20u UNBLKGRAD\n\n\/**************************\/\n\/* Water selective Eburp1 *\/\n\/**************************\/\n#ifdef water_flg\n 2u\n (pw_sl1:sp14 ph26):f1\n 2u\n 2u\n p50:gp0\n d16\n#endif\n\n\/****************************************\/\n\/* Destroy 13C equlibrium magnetization *\/\n\/****************************************\/\n4u pl2:f2\n(pwc ph26):f2\n\n2u\np50:gp0\nd16\n\n\/**************************\/\n\/* This is the real start *\/\n\/**************************\/\n10u fq=0(sfo hz):f1\n4u pl1:f1\n\n(pwh ph26):f1\n\n2u\np51:gp1\nd16\n\n\"DELTA = taua*2.0 - 2u - p51 - d16 - pwh*2.0\/PI\"\nDELTA\n\n\/*******************\/\n\/* t1 period *\/\n\/*******************\/\n(pwc ph1):f2\n\n\"TAU1=larger(d0-pwh*2.0-pwc*2.0\/PI,TAU2)\"\nTAU1\n\n(pwh ph26 pwh*2.0 ph27 pwh ph26):f1\n\nTAU1\n\n(pwc ph26):f2\n\n\/************************************************\/\n\/* Option to create 50%\/50% IP\/AP prior to CPMG *\/\n\/************************************************\/\n#ifdef ipap_flg\n if \"nsdone%4 < 2\" {\n \"DELTA = taua + 4u\"\n DELTA\n (pwh ph26 pwh*2.0 ph27 pwh ph26):f1\n }\n else {\n \"DELTA = taua - 4u\"\n DELTA\n }\n#else\n 4u\n (pwh ph26 pwh*2.0 ph27 pwh ph26):f1\n#endif\n4u pl15:f1\n\n\/*********************************\/\n\/* The first half of CPMG period *\/\n\/*********************************\/\n if \"l2 > 0\" {\n3 tauCPMG1\n cpmg_F\n tauCPMG1 ipp11 ipp12 ipp13 ipp14 ipp21 ipp22 ipp23 ipp24\n lo to 3 times l2\n\n }\n\n if \"l3 > 0\" {\n4 0.2u\n cpmg_F\n 0.2u ipp11 ipp12 ipp13 ipp14 ipp21 ipp22 ipp23 ipp24\n lo to 4 times l3\n\n}\n\n\/*****************************\/\n\/* The central 180o 1H pulse *\/\n\/*****************************\/\n#ifdef reb_flg\n 4u\n (pwh_reb:sp8 ph2):f1\n 4u pl15:f1\n#else \/*reb_flg*\/\n (pwh_cp*2.0 ph2):f1\n#endif \/*reb_flg*\/\n\n\/**********************************\/\n\/* The second half of CPMG period *\/\n\/**********************************\/\n if \"l3 > 0\" {\n5 0.2u dpp11 dpp12 dpp13 dpp14 dpp21 dpp22 dpp23 dpp24\n cpmg_R\n 0.2u\n lo to 5 times l3\n\n }\n\n if \"l2 > 0\" {\n6 tauCPMG1 dpp11 dpp12 dpp13 dpp14 dpp21 dpp22 dpp23 dpp24\n cpmg_R\n tauCPMG1\n lo to 6 times l2\n\n }\n\n\/**********************\/\n\/* C->H back transfer *\/\n\/**********************\/\n#ifdef ipap_flg\n if \"nsdone%4 >= 2\" {\n 4u pl1:f1\n (pwh ph26 pwh*2.0 ph29 pwh ph26):f1\n 4u\n }\n#endif\n#ifdef ipap_flg\n \"DELTA = taua - 2u - p51 - d16 - 4u - 4u - de\"\n#else\n \"DELTA = taua*2.0 - 2u - p51 - d16 - 4u - 4u - de\"\n#endif\nDELTA\n\n2u\np51:gp1\nd16\n\n\/************************************************************\/\n\/* Option for 3-9-19 Watergate for better water suppression *\/\n\/************************************************************\/\n#ifdef wgate_flg\n 4u pl1:f1\n \"DELTA = 4u + 4u + de + 4u + de\"\n DELTA\n\n 2u\n p52:gp2\n d17\n\n (pwh*0.231 ph27):f1\n d19*2.0\n (pwh*0.692 ph29):f1\n d19*2.0\n (pwh*1.462 ph27):f1\n d19*2.0\n (pwh*1.462 ph27):f1\n d19*2.0\n (pwh*0.692 ph29):f1\n d19*2.0\n (pwh*0.231 ph27):f1\n\n 2u\n p52:gp2\n d17\n#endif\n\n4u BLKGRAD\n4u pl21:f2 \/* lower power for 13C decoupling *\/\n\n\/********************************\/\n\/* Signal detection and looping *\/\n\/********************************\/\ngo=2 ph31 cpds2:f2\n d11 do:f2 mc #0 to 2\n F2QF(calclc(l1, 1))\n F1PH(calph(ph1, +90), caldel(d0, +in0) & calph(ph1, +180) & calph(ph31, +180))\n\nHaltAcqu, 1m\nexit\n\nph0=1\nph1=0 2\nph2=1 1 3 3 1 1 3 3 3 3 1 1 3 3 1 1\nph11=0 1 0 1\nph12=ph11-ph0\nph13=1 0 1 0\nph14=ph13-ph0\nph21=0 3 0 3\nph22=ph21+ph0\nph23=3 0 3 0\nph24=ph23+ph0\nph26=0\nph27=1\nph28=2\nph29=3\nph31=0 2\n\n;d1: Repetition delay D1\n;d3: taua - set to 1\/4JHC = 2.0 ms\n;d6: time_T2 CPMG duration <= 40ms\n;d11: delay for disk i\/o, 30ms\n;d16: gradient recovery delay, 200us\n;d17: gradient recovery delay for 3-9-19 watergate, 200us\n;d19: delay for binomial water suppression, ~1\/(4*|cnst1|)\n;pl1: tpwr - power level for pwh\n;pl2: dhpwr - power level for 13C pulse pwc (p2)\n;pl10: tsatpwr - power level for presat\n;pl11: tpwrmess - power level for Messerle purge\n;pl15: power level for 1H CPMG pulses pwh_cp\n;pl21: dpwr - power level for 13C decoupling cpd2\n;sp14: power level for eburp1 pulse\n;spnam8: Reburp.1000\n;spnam14: eburp1 pulse on water\n;p1: pwh\n;p2: pwc\n;p14: eburp1 pulse width, typically 7000us\n;p15: 1H pw for CPMG pulses\n;p50: gradient pulse 50 [1000 usec]\n;p51: gradient pulse 51 [500 usec]\n;p52: gradient pulse 52 [800 usec]\n;cpdprg2: 13C decoupling program during t2 [waltz16]\n;pcpd2: 13C pulse width for 13C decoupling\n;cnst1: offset of water from methyls (Hz)\n;cnst8: methyl H excitation bandwidth (ppm)\n;vclist: variable counter list for ncyc_cp\n;l8: ncyc_max (MUST BE SET PROPERLY!)\n;delta8: total duration of 1H CPMG pulses\n;inf1: 1\/SW(X) = 2*DW(X)\n;in0: 1\/(2*SW(x))=DW(X)\n;nd0: 2\n;ns: 4*n\n;FnMODE: States in F1\n;FnMODE: QF in F2\n\n;for z-only gradients:\n;gpz0: 20%\n;gpz1: 30%\n;gpy2: 0% (Z-gradient) or 80% (XYZ-gradient)\n;gpz2: 80% (Z-gradient) or 0% (XYZ-gradient)\n\n;use gradient files:\n;gpnam0: SMSQ10.32\n;gpnam1: SMSQ10.32\n;gpnam2: SMSQ10.32\n\n;zgoptns: Dfsat, Dmess_flg, Dfscuba, Dwater_flg, Dwgate_flg, Df1180, Dcomp180_flg, D ipap_flg, Dreb_flg, Dref_flg, Dno_compensate\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"48797ecca97be8c4542a78f479e3890ea42cf84b","subject":"B_HNCA.cw minor comment","message":"B_HNCA.cw minor comment\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"B_HNCA.cw","new_file":"B_HNCA.cw","new_contents":";IBS_Best_HNCA\n;BH-HNCA\n;using broadband 15N pulses\n;with option for NUWS in 13C dimension\n;ZGOPTION -DINEPT\n;BB 10\/01\/14\n;\n;$CLASS=BB-Assign\n;$DIM=3D\n;$TYPE=BEST-HSQC\n;$SUBTYPE=\n;$COMMENT=\n\n;NUWS: the vclist is applied to the 13C dimension\n;Note that it does NOT require 1 to be added to the first point (like some 2D experiments)\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n;define delay DELTA9\n;define delay DELTA10\n\n\/*******************************************************************\/\n\/* calculation of shaped 1H pulse parameters *\/\n\/*******************************************************************\/\n\"p41=7.2\/(cnst2*bf1\/1000000)\" \/* PC9 pulse length *\/\n\"spw25=plw1*(pow((p1*1.01\/p41)\/0.125,2))\" \/* PC9 power level *\/\n\"spoff25=bf1*(cnst1\/1000000)-o1\" \/* PC9 offset *\/\n;\"spoal25=0.5\"\n\n\"p42=4.875\/(cnst2*bf1\/1000000)\" \/* REBURP pulse length *\/\n\"spw26=plw1*(pow((p1*1.97\/p42)\/0.0798,2))\" \/* REBURP power level *\/\n\"spoff26=bf1*(cnst1\/1000000)-o1\" \/* REBURP offset *\/\n;\"spoal26=0.5\"\n\n\"p43=4.6\/(cnst2*bf1\/1000000)\" \/* EBURP pulse length *\/\n\"spw28=plw1*(pow((p1*1.04\/p43)\/0.06103,2))\" \/* EBURP power level *\/\n\"spoff28=bf1*(cnst1\/1000000)-o1\" \/* EBURP offset *\/\n# ifdef INEPT\n# else \n\"spw29=plw1*(pow((p1*1.04\/p43)\/0.06103,2))\" \/* EBURP_TR power level *\/\n# endif \/*INEPT*\/\n\n;\"spoal28=0\"\n\"spoff29=bf1*(cnst1\/1000000)-o1\" \/* EBURP_TR offset *\/\n;\"spoal29=1.0\"\n\n\"p44 =p1*8.0\" \/* BIP pulse length *\/\n\"spoff30=0.0\" \/* BIP offset *\/\n\"spw30=plw1\" \/* BIP power level *\/\n\n\n\/*******************************************************************\/\n\/* calculation of shaped 13C pulse parameters *\/\n\/*******************************************************************\/\n\n\"p13=4.6\/(60.0*bf2\/1000000)\" \/* EBURP pulse length *\/\n\"spw2=plw2*(pow((p3*1.04\/p13)\/0.06103,2))\" \/* EBURP power level *\/\n\"spw8=plw2*(pow((p3*1.04\/p13)\/0.06103,2))\" \/* EBURP_TR power level *\/\n;\"spoal2=0\"\n;\"spoal8=1\"\n\n\"p14=4.875\/(70.0*bf2\/1000000)\" \/* REBURP pulse length *\/\n\"spw3=plw2*(pow((p3*1.97\/p14)\/0.0798,2))\" \/* REBURP power level *\/\n;\"spw5=plw2*(pow((p3*1.97\/p14)\/0.0798,2))\" \/* REBURP power level *\/\n\"spw7=plw2*(pow((p3*1.97\/p14)\/0.0798,2))\" \/* REBURP power level *\/\n\n\n;\"cnst21 = 173.0\" \/* CO frequency offset *\/\n;\"cnst22 = 54.0\" \/* CA frequency offset *\/\n\n\"spoff2=0\"\n\"spoff3=0\"\n\"spoff5=bf2*((cnst22-cnst21)\/1000000)\" \/* shift from CO to CA *\/\n\"spoff7=bf2*((cnst21-cnst22)\/1000000)\" \/* shift from CA to CO *\/\n\"spoff8=0\"\n\"spoff9=0\"\n\n\/*******************************************************************\/\n\/* calculation of shaped 15N pulse parameters *\/\n\/*******************************************************************\/\n\"p50 =500u\" \/* BIP pulse length *\/\n\"spoff50=0.0\" \/* BIP offset *\/\n\"spw50=plw3*(pow((p21*8\/p50),2))\" \/* BIP power level *\/\n\n\"p51=4.875\/(40*bf3\/1000000)\" \/* REBURP pulse length *\/\n\"spw51=plw3*(pow((p21*1.97\/p51)\/0.0798,2))\" \/* REBURP power level *\/\n\"spoff51=0.0\" \/* REBURP offset *\/\n;\"spoal51=0.5\"\n\n\/*******************************************************************\/\n\/* DELAYS *\/\n\/*******************************************************************\/\n\"d11=30m\"\n\n\"d25=2.5m\"\n\"d26=2.7m\"\n\n# ifdef INEPT\n\"d23=12m\"\n\"DELTA4=d23-d26-p14-p44+p21*4\/PI\"\n# else \n\"d23=12m-p43\"\n\"DELTA4=d23-d26-p16-d16-p14-p44+p21*4\/PI\"\n# endif \/*INEPT*\/\n\"d24=12m\"\n\n\"DELTA1=d25-p41*0.5-p42*0.5+p50*0.5\"\n\"DELTA2=d26-p16-d16-p42*0.5\"\n\"DELTA3=d26-p17-d16-p43*0.5-p42*0.5\"\n\"if (p50 > p14) DELTA5=p50-p14\"\n\"if (p50 <= p14) DELTA5=0\"\n\"DELTA6=d24-p51*0.5\"\n\"DELTA7=d24-p51*0.5-d26-p44\"\n\"DELTA8=p16+d16+de+8u\"\n\"DELTA9=d26-p14\"\n\n\n\n\/*******************************************************************\/\n\/* time incremennts in 13CO dimension *\/\n\/*******************************************************************\/\n\"d0=3u\"\n\"in0=inf1\/2\"\n\n\/*******************************************************************\/\n\/* time incremennts in 15N dimension *\/\n\/*******************************************************************\/\n\n;\"d10=10u\"\n;\"in10=inf2\/2\"\n;\"cnst30=0.5*(td2*0.5-1)*inf2\/1000000\"\n;\"if(cnst30 > d23) in29=(cnst30-d23)\/(td2*0.5-1)\"\n;\"if(cnst30 <= d23) in29=0\"\n;\"d30=d23+10u\" \/* t2a *\/\n;\"if(cnst30 > d23) in30=in10-in29\"\n;\"if(cnst30 <= d23) in30=in10\"\n\n\"d10=3u\"\n\"d30=d23+3u\"\n# ifdef INEPT\n\"d29=0\" \/* t2b *\/\n# else\n\"d29=p43\" \/* t2b *\/\n# endif \/*INEPT*\/\n\"in10=inf2\/2\"\n\n\"FACTOR2=d30*10000000*2\/td2\"\n\"in30=FACTOR2\/10000000\"\n\n\"if ( in30 > in10 ) { in29 = 0; } else { in29=in10-in30; }\"\n\"if ( in30 > in10 ) { in30 = in10; }\"\n\n\/*******************************************************************\/\n\n#ifdef NUWS\ndefine loopcounter dsFlag\ndefine list nuwslist=<$VCLIST>\n\"dsFlag=1\"\n#endif \/* NUWS *\/\n\n\n\"acqt0=0\"\nbaseopt_echo\n\naqseq 312\n\n1 d11 ze\n2 d11 do:f3\n3 5u\n d1 pl1:f1 pl2:f2 pl3:f3\n 50u UNBLKGRAD\n\/**************************************\/\n\/* H-N transfer *\/\n\/**************************************\/\n (p41:sp25 ph1) \/* PC9 *\/\n \n DELTA1\n (center (p42:sp26 ph2) (p50:sp50 ph1):f3 )\n\n DELTA1\n (p41:sp25 ph2):f1 \/* PC9 *\/\n\n p16:gp3\n d16 pl3:f3\n\/**************************************\/\n\/* 15N-13CA transfer *\/\n\/**************************************\/\n 30u fq=cnst22(bf ppm):f2 \/* F2 carrier at CA *\/\n\n (p21 ph1):f3\n DELTA6\n (center (p14:sp3 ph1):f2 (p51:sp51 ph1):f3 ) \/* CO ,N 180deg *\/\n DELTA7 pl3:f3\n (p44:sp30 ph1)\n d26\n (p21 ph1):f3\n\n p16:gp4\n d16\n\/************************************************\/\n\/* 13CA editing **\/\n\/************************************************\/\n; total transverse time for evolution of 1JCC\n; larger(p44,p14,p50)*2 + p14 + 20u [+ p13]?\n (p13:sp2 ph14):f2 \/* CA 90deg Exc *\/\n d0\n (center (p44:sp30 ph1):f1 (p14:sp7 ph1):f2 (p50:sp50 ph1):f3 ) \/* H, CO ,N 180deg *\/\n d0\n (p14:sp3 ph1):f2\n 4u\n (center (p44:sp30 ph1):f1 (p14:sp7 ph1):f2 (p50:sp50 ph1):f3 ) \/* H, CO ,N 180deg *\/\n 10u\n (p13:sp8 ph1):f2 \/* CA 90deg FB *\/\n \n \n p17:gp3\n d16 pl3:f3\n\/************************************************\/\n\/* 15N-13CA INEPT with 15N editing **\/\n\/************************************************\/\n# ifdef INEPT\n (p21 ph10):f3\n (p50:sp50 ph1):f3\n d10\n (p14:sp7 ph1):f2 \/* CO 180deg *\/\n DELTA9 \/* 1\/4JNH-p14 *\/\n (p44:sp30 ph1)\n DELTA4 \n (p14:sp3 ph1):f2 \/* CO 180deg *\/\n d29 \/* t2b *\/\n (p50:sp50 ph1):f3\n d30 pl3:f3 \/* t2a *\/\n\n# else\n (p21 ph10):f3\n (p50:sp50 ph1):f3\n d10\n (p14:sp7 ph1):f2 \/* CA 180deg *\/\n DELTA9 \/* 1\/4JNH-p14 *\/\n (p44:sp30 ph1)\n DELTA4 \n p16:gp1*EA\n d16\n (p14:sp3 ph1):f2 \/* CO 180deg *\/\n d29 \/* t2b *\/\n (p50:sp50 ph1):f3\n d30 pl3:f3 \/* t2a *\/\n (p43:sp28 ph1) \/* EBURP *\/\n# endif \/*INEPT*\/\n\n\/**************************************\/\n\/* H-N back transfer *\/\n\/* INEPT version *\/\n\/**************************************\/\n# ifdef INEPT\n (p21 ph4):f3\n p17:gp5\n d16\n\n (p43:sp28 ph1) \/* EBURP *\/\n p16:gp6\n d16\n DELTA2\n (center (p42:sp26 ph2) (p51:sp51 ph1):f3 )\n DELTA2 pl16:f3\n p16:gp6\n d16 BLKGRAD\n# else\n\/**************************************\/\n\/* H-N back transfer *\/\n\/* SE version *\/\n\/**************************************\/\n (p21 ph4):f3\n p16:gp5\n d16\n DELTA2\n\n (center (p42:sp26 ph1) (p51:sp51 ph1):f3 )\n DELTA2\n p16:gp5\n d16 pl3:f3\n (p21 ph5):f3\n (p43:sp29 ph2) \/* EBURP_REV *\/\n\/**************************************\/\n p17:gp6\n d16\n DELTA3\n (center (p42:sp26 ph2) (p51:sp51 ph2):f3 )\n DELTA3\n p17:gp6\n d16\n (p43:sp28 ph1) \/* EBURP *\/\n\/**************************************\/\n DELTA8\n (p42:sp26 ph1) \/* REBURP *\/\n p16:gp2\n d16 pl16:f3\n 4u BLKGRAD\n# endif \/*INEPT*\/\n\n\/**************************************\/\n\/* Signal detection & looping *\/\n\/**************************************\/\n go=2 ph31 cpds3:f3\n\n#ifdef NUWS\n if \"dsFlag==0\" goto 10\n zd\n \"dsFlag=0\"\n goto 2 ; repeat following ds (without counting it as part of vclist)\n10 4u\n ; repeat acquisition block according to schedule in vclist\n lo to 2 times c\n#endif \/* NUWS *\/\n\n\n 3m ivc\n\n\n d11 do:f3 mc #0 to 2 \n#ifdef NUWS\n F1PH(calph(ph14, +90) & calclist(nuwslist,1), caldel(d0, +in0)& calph(ph14, +180)& calph(ph31, +180))\n#else\n F1PH(calph(ph14, +90), caldel(d0, +in0)& calph(ph14, +180)& calph(ph31, +180))\n#endif\n# ifdef INEPT\n F2PH(calph(ph10, +90), caldel(d10, +in10) & caldel(d29, +in29) & caldel(d30, -in30) & calph(ph10, +180) & calph(ph31, +180))\n# else\n F2EA(calgrad(EA) & calph(ph5, +180), caldel(d10, +in10) & caldel(d29, +in29) & caldel(d30, -in30) & calph(ph10, +180) & calph(ph31, +180))\n# endif \/*INEPT*\/\n\nexit\n\n\nph1=0\nph2=3 \nph3=2\nph4=0\nph5=1\nph10=0 0 2 2\nph14=0 2\nph18=0 0 0 0 2 2 2 2\nph31=0 2 2 0\n\n\n;pl0 : 0W\n;pl1 : f1 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;spnam2: Eburp2.1000\n;spnam3: Reburp.1000\n;spnam7: Reburp.1000\n;spnam8: Eburp2tr.1000\n;spoal2: 0\n;spoal3: 0.5\n;spoal7: 0.5\n;spoal8: 1\n;spnam25: Pc9_4_90.1000\n;spnam26: Reburp.1000\n;spnam28: Eburp2.1000\n;spnam29: Eburp2tr.1000\n;spnam30: Bip720,50,20.1\n;spoal25: 0.5\n;spoal26: 0.5\n;spoal28: 0\n;spoal30: 0.5\n;spnam50: Bip720,50,20.1\n;spnam51: Reburp.1000\n;spoal50: 0.5\n;spoal51: 0.5\n;p1: 90 degree hard pulse (1H)\n;p3: 90 degree hard pulse (13C)\n;p21: 90 degree hard pulse (15N)\n;p16: homospoil\/gradient pulse [500 usec]\n;p17: homospoil\/gradient pulse [300 usec]\n;p21: f3 channel - 90 degree high power pulse\n;p22: f3 channel - 180 degree high power pulse\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p17: gradient pulse 3 [300 usec]\n;p41: PC9\n;p42: REBURP\n;p43: EBURP\n;d0 : incremented delay (F1) [3 usec]\n;d1 : relaxation delay [200 ms]\n;d11: delay for disk I\/O [30 msec]\n;d16: delay for homospoil\/gradient recovery [200 usec]\n;d25: 1\/(4J(NH) \n;d26: 1\/(4J(NH) \n;d27: 1\/(4J(NH) \n;cnst1: H(N) excitation frequency (in ppm) [8.2 ppm]\n;cnst2: H(N) excitation band width (in ppm) [3.87 ppm]\n;cnst21: CO chemical shift offset (in ppm) [173 ppm]\n;cnst22: Calpha chemical shift offset (in ppm) [54 ppm]\n;cnst26: Call chemical shift (offset, in ppm) [101 ppm]\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/(2 * SW(N)) = DW(N)\n;nd0: 2\n;ns: 4 * n\n;ds: >= 16\n;td1: number of experiments in F1\n;o2p: 54 ppm\n;o3p: 118 ppm\n\n;for z-only gradients:\n\n;use gradient files: \n;gpnam1: SMSQ10.32\n;gpnam2: SMSQ10.32\n;gpnam3: SMSQ10.32\n;gpnam4: SMSQ10.32\n;gpnam5: SMSQ10.32\n;gpnam6: SMSQ10.32\n;gpnam7: SMSQ10.32\n;gpz3: -15%\n;gpz4: 30%\n;gpz5: 22%\n;gpz6: 60%\n\n;zgoptns: use -DINEPT\n\n\n;Processing\n\n;PHC0(F1): 45.0\n\n\n\n;$Id: b_trosyetf3gpsi,v 1.2.2.1.4.1 2012\/01\/31 17:56:18 ber Exp $\n","old_contents":";IBS_Best_HNCA\n;BH-HNCA\n;using broadband 15N pulses\n;with option for NUWS in 13C dimension\n;ZGOPTION -DINEPT\n;BB 10\/01\/14\n;\n;$CLASS=BB-Assign\n;$DIM=3D\n;$TYPE=BEST-HSQC\n;$SUBTYPE=\n;$COMMENT=\n\n;NUWS: the vclist is applied to the 13C dimension\n;Note that it does NOT require 1 to be added to the first point (like some 2D experiments)\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n;define delay DELTA9\n;define delay DELTA10\n\n\/*******************************************************************\/\n\/* calculation of shaped 1H pulse parameters *\/\n\/*******************************************************************\/\n\"p41=7.2\/(cnst2*bf1\/1000000)\" \/* PC9 pulse length *\/\n\"spw25=plw1*(pow((p1*1.01\/p41)\/0.125,2))\" \/* PC9 power level *\/\n\"spoff25=bf1*(cnst1\/1000000)-o1\" \/* PC9 offset *\/\n;\"spoal25=0.5\"\n\n\"p42=4.875\/(cnst2*bf1\/1000000)\" \/* REBURP pulse length *\/\n\"spw26=plw1*(pow((p1*1.97\/p42)\/0.0798,2))\" \/* REBURP power level *\/\n\"spoff26=bf1*(cnst1\/1000000)-o1\" \/* REBURP offset *\/\n;\"spoal26=0.5\"\n\n\"p43=4.6\/(cnst2*bf1\/1000000)\" \/* EBURP pulse length *\/\n\"spw28=plw1*(pow((p1*1.04\/p43)\/0.06103,2))\" \/* EBURP power level *\/\n\"spoff28=bf1*(cnst1\/1000000)-o1\" \/* EBURP offset *\/\n# ifdef INEPT\n# else \n\"spw29=plw1*(pow((p1*1.04\/p43)\/0.06103,2))\" \/* EBURP_TR power level *\/\n# endif \/*INEPT*\/\n\n;\"spoal28=0\"\n\"spoff29=bf1*(cnst1\/1000000)-o1\" \/* EBURP_TR offset *\/\n;\"spoal29=1.0\"\n\n\"p44 =p1*8.0\" \/* BIP pulse length *\/\n\"spoff30=0.0\" \/* BIP offset *\/\n\"spw30=plw1\" \/* BIP power level *\/\n\n\n\/*******************************************************************\/\n\/* calculation of shaped 13C pulse parameters *\/\n\/*******************************************************************\/\n\n\"p13=4.6\/(60.0*bf2\/1000000)\" \/* EBURP pulse length *\/\n\"spw2=plw2*(pow((p3*1.04\/p13)\/0.06103,2))\" \/* EBURP power level *\/\n\"spw8=plw2*(pow((p3*1.04\/p13)\/0.06103,2))\" \/* EBURP_TR power level *\/\n;\"spoal2=0\"\n;\"spoal8=1\"\n\n\"p14=4.875\/(70.0*bf2\/1000000)\" \/* REBURP pulse length *\/\n\"spw3=plw2*(pow((p3*1.97\/p14)\/0.0798,2))\" \/* REBURP power level *\/\n;\"spw5=plw2*(pow((p3*1.97\/p14)\/0.0798,2))\" \/* REBURP power level *\/\n\"spw7=plw2*(pow((p3*1.97\/p14)\/0.0798,2))\" \/* REBURP power level *\/\n\n\n;\"cnst21 = 173.0\" \/* CO frequency offset *\/\n;\"cnst22 = 54.0\" \/* CA frequency offset *\/\n\n\"spoff2=0\"\n\"spoff3=0\"\n\"spoff5=bf2*((cnst22-cnst21)\/1000000)\" \/* shift from CO to CA *\/\n\"spoff7=bf2*((cnst21-cnst22)\/1000000)\" \/* shift from CA to CO *\/\n\"spoff8=0\"\n\"spoff9=0\"\n\n\/*******************************************************************\/\n\/* calculation of shaped 15N pulse parameters *\/\n\/*******************************************************************\/\n\"p50 =500u\" \/* BIP pulse length *\/\n\"spoff50=0.0\" \/* BIP offset *\/\n\"spw50=plw3*(pow((p21*8\/p50),2))\" \/* BIP power level *\/\n\n\"p51=4.875\/(40*bf3\/1000000)\" \/* REBURP pulse length *\/\n\"spw51=plw3*(pow((p21*1.97\/p51)\/0.0798,2))\" \/* REBURP power level *\/\n\"spoff51=0.0\" \/* REBURP offset *\/\n;\"spoal51=0.5\"\n\n\/*******************************************************************\/\n\/* DELAYS *\/\n\/*******************************************************************\/\n\"d11=30m\"\n\n\"d25=2.5m\"\n\"d26=2.7m\"\n\n# ifdef INEPT\n\"d23=12m\"\n\"DELTA4=d23-d26-p14-p44+p21*4\/PI\"\n# else \n\"d23=12m-p43\"\n\"DELTA4=d23-d26-p16-d16-p14-p44+p21*4\/PI\"\n# endif \/*INEPT*\/\n\"d24=12m\"\n\n\"DELTA1=d25-p41*0.5-p42*0.5+p50*0.5\"\n\"DELTA2=d26-p16-d16-p42*0.5\"\n\"DELTA3=d26-p17-d16-p43*0.5-p42*0.5\"\n\"if (p50 > p14) DELTA5=p50-p14\"\n\"if (p50 <= p14) DELTA5=0\"\n\"DELTA6=d24-p51*0.5\"\n\"DELTA7=d24-p51*0.5-d26-p44\"\n\"DELTA8=p16+d16+de+8u\"\n\"DELTA9=d26-p14\"\n\n\n\n\/*******************************************************************\/\n\/* time incremennts in 13CO dimension *\/\n\/*******************************************************************\/\n\"d0=3u\"\n\"in0=inf1\/2\"\n\n\/*******************************************************************\/\n\/* time incremennts in 15N dimension *\/\n\/*******************************************************************\/\n\n;\"d10=10u\"\n;\"in10=inf2\/2\"\n;\"cnst30=0.5*(td2*0.5-1)*inf2\/1000000\"\n;\"if(cnst30 > d23) in29=(cnst30-d23)\/(td2*0.5-1)\"\n;\"if(cnst30 <= d23) in29=0\"\n;\"d30=d23+10u\" \/* t2a *\/\n;\"if(cnst30 > d23) in30=in10-in29\"\n;\"if(cnst30 <= d23) in30=in10\"\n\n\"d10=3u\"\n\"d30=d23+3u\"\n# ifdef INEPT\n\"d29=0\" \/* t2b *\/\n# else\n\"d29=p43\" \/* t2b *\/\n# endif \/*INEPT*\/\n\"in10=inf2\/2\"\n\n\"FACTOR2=d30*10000000*2\/td2\"\n\"in30=FACTOR2\/10000000\"\n\n\"if ( in30 > in10 ) { in29 = 0; } else { in29=in10-in30; }\"\n\"if ( in30 > in10 ) { in30 = in10; }\"\n\n\/*******************************************************************\/\n\n#ifdef NUWS\ndefine loopcounter dsFlag\ndefine list nuwslist=<$VCLIST>\n\"dsFlag=1\"\n#endif \/* NUWS *\/\n\n\n\"acqt0=0\"\nbaseopt_echo\n\naqseq 312\n\n1 d11 ze\n2 d11 do:f3\n3 5u\n d1 pl1:f1 pl2:f2 pl3:f3\n 50u UNBLKGRAD\n\/**************************************\/\n\/* H-N transfer *\/\n\/**************************************\/\n (p41:sp25 ph1) \/* PC9 *\/\n \n DELTA1\n (center (p42:sp26 ph2) (p50:sp50 ph1):f3 )\n\n DELTA1\n (p41:sp25 ph2):f1 \/* PC9 *\/\n\n p16:gp3\n d16 pl3:f3\n\/**************************************\/\n\/* 15N-13CA transfer *\/\n\/**************************************\/\n 30u fq=cnst22(bf ppm):f2 \/* F2 carrier at CA *\/\n\n (p21 ph1):f3\n DELTA6\n (center (p14:sp3 ph1):f2 (p51:sp51 ph1):f3 ) \/* CO ,N 180deg *\/\n DELTA7 pl3:f3\n (p44:sp30 ph1)\n d26\n (p21 ph1):f3\n\n p16:gp4\n d16\n\/************************************************\/\n\/* 13CA editing **\/\n\/************************************************\/\n (p13:sp2 ph14):f2 \/* CA 90deg Exc *\/\n d0\n (center (p44:sp30 ph1):f1 (p14:sp7 ph1):f2 (p50:sp50 ph1):f3 ) \/* H, CO ,N 180deg *\/\n d0\n (p14:sp3 ph1):f2\n 4u\n (center (p44:sp30 ph1):f1 (p14:sp7 ph1):f2 (p50:sp50 ph1):f3 ) \/* H, CO ,N 180deg *\/\n 10u\n (p13:sp8 ph1):f2 \/* CA 90deg FB *\/\n \n \n p17:gp3\n d16 pl3:f3\n\/************************************************\/\n\/* 15N-13CA INEPT with 15N editing **\/\n\/************************************************\/\n# ifdef INEPT\n (p21 ph10):f3\n (p50:sp50 ph1):f3\n d10\n (p14:sp7 ph1):f2 \/* CO 180deg *\/\n DELTA9 \/* 1\/4JNH-p14 *\/\n (p44:sp30 ph1)\n DELTA4 \n (p14:sp3 ph1):f2 \/* CO 180deg *\/\n d29 \/* t2b *\/\n (p50:sp50 ph1):f3\n d30 pl3:f3 \/* t2a *\/\n\n# else\n (p21 ph10):f3\n (p50:sp50 ph1):f3\n d10\n (p14:sp7 ph1):f2 \/* CA 180deg *\/\n DELTA9 \/* 1\/4JNH-p14 *\/\n (p44:sp30 ph1)\n DELTA4 \n p16:gp1*EA\n d16\n (p14:sp3 ph1):f2 \/* CO 180deg *\/\n d29 \/* t2b *\/\n (p50:sp50 ph1):f3\n d30 pl3:f3 \/* t2a *\/\n (p43:sp28 ph1) \/* EBURP *\/\n# endif \/*INEPT*\/\n\n\/**************************************\/\n\/* H-N back transfer *\/\n\/* INEPT version *\/\n\/**************************************\/\n# ifdef INEPT\n (p21 ph4):f3\n p17:gp5\n d16\n\n (p43:sp28 ph1) \/* EBURP *\/\n p16:gp6\n d16\n DELTA2\n (center (p42:sp26 ph2) (p51:sp51 ph1):f3 )\n DELTA2 pl16:f3\n p16:gp6\n d16 BLKGRAD\n# else\n\/**************************************\/\n\/* H-N back transfer *\/\n\/* SE version *\/\n\/**************************************\/\n (p21 ph4):f3\n p16:gp5\n d16\n DELTA2\n\n (center (p42:sp26 ph1) (p51:sp51 ph1):f3 )\n DELTA2\n p16:gp5\n d16 pl3:f3\n (p21 ph5):f3\n (p43:sp29 ph2) \/* EBURP_REV *\/\n\/**************************************\/\n p17:gp6\n d16\n DELTA3\n (center (p42:sp26 ph2) (p51:sp51 ph2):f3 )\n DELTA3\n p17:gp6\n d16\n (p43:sp28 ph1) \/* EBURP *\/\n\/**************************************\/\n DELTA8\n (p42:sp26 ph1) \/* REBURP *\/\n p16:gp2\n d16 pl16:f3\n 4u BLKGRAD\n# endif \/*INEPT*\/\n\n\/**************************************\/\n\/* Signal detection & looping *\/\n\/**************************************\/\n go=2 ph31 cpds3:f3\n\n#ifdef NUWS\n if \"dsFlag==0\" goto 10\n zd\n \"dsFlag=0\"\n goto 2 ; repeat following ds (without counting it as part of vclist)\n10 4u\n ; repeat acquisition block according to schedule in vclist\n lo to 2 times c\n#endif \/* NUWS *\/\n\n\n 3m ivc\n\n\n d11 do:f3 mc #0 to 2 \n#ifdef NUWS\n F1PH(calph(ph14, +90) & calclist(nuwslist,1), caldel(d0, +in0)& calph(ph14, +180)& calph(ph31, +180))\n#else\n F1PH(calph(ph14, +90), caldel(d0, +in0)& calph(ph14, +180)& calph(ph31, +180))\n#endif\n# ifdef INEPT\n F2PH(calph(ph10, +90), caldel(d10, +in10) & caldel(d29, +in29) & caldel(d30, -in30) & calph(ph10, +180) & calph(ph31, +180))\n# else\n F2EA(calgrad(EA) & calph(ph5, +180), caldel(d10, +in10) & caldel(d29, +in29) & caldel(d30, -in30) & calph(ph10, +180) & calph(ph31, +180))\n# endif \/*INEPT*\/\n\nexit\n\n\nph1=0\nph2=3 \nph3=2\nph4=0\nph5=1\nph10=0 0 2 2\nph14=0 2\nph18=0 0 0 0 2 2 2 2\nph31=0 2 2 0\n\n\n;pl0 : 0W\n;pl1 : f1 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;spnam2: Eburp2.1000\n;spnam3: Reburp.1000\n;spnam7: Reburp.1000\n;spnam8: Eburp2tr.1000\n;spoal2: 0\n;spoal3: 0.5\n;spoal7: 0.5\n;spoal8: 1\n;spnam25: Pc9_4_90.1000\n;spnam26: Reburp.1000\n;spnam28: Eburp2.1000\n;spnam29: Eburp2tr.1000\n;spnam30: Bip720,50,20.1\n;spoal25: 0.5\n;spoal26: 0.5\n;spoal28: 0\n;spoal30: 0.5\n;spnam50: Bip720,50,20.1\n;spnam51: Reburp.1000\n;spoal50: 0.5\n;spoal51: 0.5\n;p1: 90 degree hard pulse (1H)\n;p3: 90 degree hard pulse (13C)\n;p21: 90 degree hard pulse (15N)\n;p16: homospoil\/gradient pulse [500 usec]\n;p17: homospoil\/gradient pulse [300 usec]\n;p21: f3 channel - 90 degree high power pulse\n;p22: f3 channel - 180 degree high power pulse\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p17: gradient pulse 3 [300 usec]\n;p41: PC9\n;p42: REBURP\n;p43: EBURP\n;d0 : incremented delay (F1) [3 usec]\n;d1 : relaxation delay [200 ms]\n;d11: delay for disk I\/O [30 msec]\n;d16: delay for homospoil\/gradient recovery [200 usec]\n;d25: 1\/(4J(NH) \n;d26: 1\/(4J(NH) \n;d27: 1\/(4J(NH) \n;cnst1: H(N) excitation frequency (in ppm) [8.2 ppm]\n;cnst2: H(N) excitation band width (in ppm) [3.87 ppm]\n;cnst21: CO chemical shift offset (in ppm) [173 ppm]\n;cnst22: Calpha chemical shift offset (in ppm) [54 ppm]\n;cnst26: Call chemical shift (offset, in ppm) [101 ppm]\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/(2 * SW(N)) = DW(N)\n;nd0: 2\n;ns: 4 * n\n;ds: >= 16\n;td1: number of experiments in F1\n;o2p: 54 ppm\n;o3p: 118 ppm\n\n;for z-only gradients:\n\n;use gradient files: \n;gpnam1: SMSQ10.32\n;gpnam2: SMSQ10.32\n;gpnam3: SMSQ10.32\n;gpnam4: SMSQ10.32\n;gpnam5: SMSQ10.32\n;gpnam6: SMSQ10.32\n;gpnam7: SMSQ10.32\n;gpz3: -15%\n;gpz4: 30%\n;gpz5: 22%\n;gpz6: 60%\n\n;zgoptns: use -DINEPT\n\n\n;Processing\n\n;PHC0(F1): 45.0\n\n\n\n;$Id: b_trosyetf3gpsi,v 1.2.2.1.4.1 2012\/01\/31 17:56:18 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"1e28cae660b091c0be51daf4b65db27a581c0da1","subject":"b_trosy_hzdqc.cw phase cycling updated","message":"b_trosy_hzdqc.cw phase cycling updated\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"b_trosy_hzdqc.cw","new_file":"b_trosy_hzdqc.cw","new_contents":";BEST-TROSY-H(Z\/D)QC\n;Chris Waudby, June 2018\n;\n;options:\n; -DDQ = HDQC (otherwise runs HZQC)\n; -DONE_D = first-row\n; -DOFFRES_PRESAT = presat, pl9 on cnst21 (Hz bf)\n\nprosol relations=\n\n#include \n#include \n#include \n\n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d21=1s\/(cnst4*4)\"\n\n\"p22=p21*2\"\n\n\"in0=inf1\"\n# ifdef ONE_D\n\"d0=2u\"\n#else\n\"d0=in0\/2-p21*4\/3.1415\"\n# endif \/*ONE_D*\/\n\n\"d2=p39-p39*cnst39-0.3633*p21\"\n\"d3=0.5*p40-0.3633*p21\"\n\"DELTA1=d21-p39*cnst39-p40*0.5-p16-d16-4u\"\n\"DELTA2=d21-0.3633*p21-p16-d16-4u-0.5*p40\"\n\"DELTA3=d21-p40-p16-d16-4u\"\n\"DELTA4=d21-0.5*p40-p16-d16-4u-p21-de\"\n\"acqt0=de\"\n\n\n# ifdef OFFRES_PRESAT\n \"TAU=d1-d11-60u-d12*2-d13-d12-50u-p21-p16-d16-4u\"\n# else\n \"TAU=d1-d11-d12-50u-p21-p16-d16-4u\"\n# endif \/*OFFRES_PRESAT*\/\n\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\n\n\"l0=1\" ; loop counter for shifting 1H 180 pulse between echo\/anti-echoes\n\n\n1 ze \n d11 \n2 d11 \n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n TAU cw:f1 ph1\n d13 do:f1\n d12 pl1:f1\n 30u fq=0:f1\n# else\n TAU\n# endif \/*OFFRES_PRESAT*\/\n\n3 d12 pl3:f3\n 50u UNBLKGRAD\n\n ; purge Nz\n (p21 ph1):f3\n 4u\n p16:gp0\n d16\n\n ; begin main sequence\n if \"l0 %2 == 1\"\n {\n ;(lalign (p39:sp23 ph10) (d2 p21 ph11):f3 ) \n (p39:sp23 ph10) (d2 p21 ph11):f3\n }\n else\n {\n ;(lalign (p39:sp23 ph10) (d2 p21 ph21):f3 ) \n (p39:sp23 ph10) (d2 p21 ph21):f3\n }\n\n DELTA1\n 4u\n p16:gp1\n d16\n (center (p40:sp24 ph1) (p22 ph12):f3 )\n 4u\n p16:gp1\n d16\n\n\n if \"l0 %2 == 1\"\n {\n (ralign (p40:sp24 ph16) (DELTA2 p21 ph13 d0 p21 ph1 d3):f3 )\n DELTA3\n }\n else\n {\n DELTA3\n ;(lalign (p40:sp24 ph16) (d3 p21 ph23 d0 p21 ph1 DELTA2):f3 )\n (p40:sp24 ph16) (d3 p21 ph23 d0 p21 ph1 DELTA2):f3 \n }\n 4u\n p16:gp2\n d16\n (center (p40:sp24 ph1) (p22 ph1):f3 )\n 4u\n p16:gp2\n d16\n DELTA4 BLKGRAD\n (p21 ph14):f3\n\n go=2 ph31 \n d11 mc #0 to 2 \n F1EA(iu0 & ip13*2 & ip14*2, id0 & ip10*2 & ip31*2)\n\nexit \n \nph1=0 \nph10=0\nph11=2 0 3 1 \nph21=2 0 1 3\nph12=0 \n#ifdef DQ\nph13=1 3 2 0\nph23=1 3 0 2\nph14=3\n#else \/* ZQ *\/\nph13=1 3 0 2\nph23=1 3 2 0\nph14=1\n#endif\nph16=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph31=0 2 3 1 2 0 1 3\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB decoupling (low power)\n;sp23: f1 channel - shaped pulse 120 degree \n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n; (or Q5.1000 (90o) (2.0ms at 600.13 MHz) )\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) = in0\/2-p21*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(4J)NH\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_90.1000: 0.514\n; Pc9_4_120.1000: 0.529\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/ SW(N) = 2 * DW(N)\n;nd0: 1\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: Echo-AntiEcho\n\n\n;use gradient ratio:\tgp 0 : gp 1 : gp 2\n;\t\t\t-16 : 11 : 7\n\n\n;for z-only gradients:\n;gpz0: -16%\n;gpz1: 11%\n;gpz2: 7%\n\n;use gradient files: \n;gpnam0: SMSQ10.100\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n\n","old_contents":";BEST-TROSY-H(Z\/D)QC\n;Chris Waudby, June 2018\n;\n;options:\n; -DDQ = HDQC (otherwise runs HZQC)\n; -DONE_D = first-row\n; -DOFFRES_PRESAT = presat, pl9 on cnst21 (Hz bf)\n\nprosol relations=\n\n#include \n#include \n#include \n\n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d21=1s\/(cnst4*4)\"\n\n\"p22=p21*2\"\n\n\"in0=inf1\"\n# ifdef ONE_D\n\"d0=2u\"\n#else\n\"d0=in0\/2-p21*4\/3.1415\"\n# endif \/*ONE_D*\/\n\n\"d2=p39-p39*cnst39-0.3633*p21\"\n\"d3=0.5*p40-0.3633*p21\"\n\"DELTA1=d21-p39*cnst39-p40*0.5-p16-d16-4u\"\n\"DELTA2=d21-0.3633*p21-p16-d16-4u-0.5*p40\"\n\"DELTA3=d21-p40-p16-d16-4u\"\n\"DELTA4=d21-0.5*p40-p16-d16-4u-p21-de\"\n\"acqt0=de\"\n\n\n# ifdef OFFRES_PRESAT\n \"TAU=d1-d11-60u-d12*2-d13-d12-50u-p21-p16-d16-4u\"\n# else\n \"TAU=d1-d11-d12-50u-p21-p16-d16-4u\"\n# endif \/*OFFRES_PRESAT*\/\n\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\n\n\"l0=1\" ; loop counter for shifting 1H 180 pulse between echo\/anti-echoes\n\n\n1 ze \n d11 \n2 d11 \n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n TAU cw:f1 ph29\n d13 do:f1\n d12 pl1:f1\n 30u fq=0:f1\n# else\n TAU\n# endif \/*OFFRES_PRESAT*\/\n\n3 d12 pl3:f3\n 50u UNBLKGRAD\n\n ; purge Nz\n (p21 ph1):f3\n 4u\n p16:gp0\n d16\n\n ; begin main sequence\n if \"l0 %2 == 1\"\n {\n (lalign (p39:sp23 ph1) (d2 p21 ph11):f3 ) \n }\n else\n {\n (lalign (p39:sp23 ph1) (d2 p21 ph21):f3 ) \n }\n\n DELTA1\n 4u\n p16:gp1\n d16\n (center (p40:sp24 ph1) (p22 ph12):f3 )\n 4u\n p16:gp1\n d16\n\n\n if \"l0 %2 == 1\"\n {\n (ralign (p40:sp24 ph1) (DELTA2 p21 ph13 d0 p21 ph1 d3):f3 )\n DELTA3\n }\n else\n {\n DELTA3\n (lalign (p40:sp24 ph1) (d3 p21 ph23 d0 p21 ph1 DELTA2):f3 )\n }\n 4u\n p16:gp2\n d16\n (center (p40:sp24 ph1) (p22 ph1):f3 )\n 4u\n p16:gp2\n d16\n DELTA4 BLKGRAD\n (p21 ph14):f3\n\n go=2 ph31 \n d11 mc #0 to 2 \n F1EA(iu0 & ip13*2 & ip14*2, id0)\n\nexit \n \nph1=0 \nph11=2 0 3 1\nph21=2 0 1 3\nph12=0 \n#ifdef DQ\nph13=1 3 2 0\nph23=1 3 0 2\nph14=3\n#else \/* ZQ *\/\nph13=1 3 0 2\nph23=1 3 2 0\nph14=1\n#endif\nph31=0 2 3 1\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB decoupling (low power)\n;sp23: f1 channel - shaped pulse 120 degree \n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n; (or Q5.1000 (90o) (2.0ms at 600.13 MHz) )\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) = in0\/2-p21*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(4J)NH\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_90.1000: 0.514\n; Pc9_4_120.1000: 0.529\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/ SW(N) = 2 * DW(N)\n;nd0: 1\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: Echo-AntiEcho\n\n\n;use gradient ratio:\tgp 0 : gp 1 : gp 2\n;\t\t\t-16 : 11 : 7\n\n\n;for z-only gradients:\n;gpz0: -16%\n;gpz1: 11%\n;gpz2: 7%\n\n;use gradient files: \n;gpnam0: SMSQ10.100\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"be94eaae2b34131571e436cd4e2162aa9bcbad52","subject":"correcting hmqcgpphpr_1HT2.1.cw","message":"correcting hmqcgpphpr_1HT2.1.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hmqcgpphpr_1HT2.1.cw","new_file":"hmqcgpphpr_1HT2.1.cw","new_contents":"; Dec 2016: use baseopt\n;\n; Jun 2013: added option for Ernst angle excitation\n;\n; Apr 2013: modified to use half-dwell first-point delay by default\n;\t Added option for off-res presat\n;\n; Option for first row\n;\n; Removal of 13C equilibrium magnetisation (for methyl TROSY)\n; Addition of clean-up gradient-pair\n; Delays adjusted for zero first-order phase correction\n; With options for 15N decoupling and 90,-180 or 180,-360 phase corr.\n;\n;hmqcphpr\n;avance-version (07\/04\/04)\n;HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;A. Bax, R.H. Griffey & B.L. Hawkins, J. Magn. Reson. 55, 301 (1983)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf2\/2\"\n\n# ifndef ONE_D\n\n# ifdef LABEL_CN\n \"p22=p21*2\"\n# ifdef SINGLEDWELL\n \"d0=in0-0.63662*p3-larger(p1,p21)\"\n# else\n \"d0=in0\/2-0.63662*p3-larger(p1,p21)\"\n# endif \/*SINGLEDWELL*\/\n# else\n# ifdef SINGLEDWELL\n \"d0=in0-0.63662*p3-p1\"\n# else\n \"d0=in0\/2-0.63662*p3-p1\"\n# endif \/*SINGLEDWELL*\/\n# endif \/*LABEL_CN*\/\n\n# endif \/*ONE_D*\/\n\n# ifdef ERNST\n \"p0=p1*cnst31\"\n# endif \/*ERNST*\/\n\ndefine delay vdmin\n\"vdmin=4*(p1+p3)\"\n\n\"DELTA1=d2-p16-d16\"\n\"DELTA2=d2-p16-d16-d12-4u-de+0.6366*p1\"\n\"acqt0=de\"\naqseq 312\nbaseopt_echo\n\n1 ze \n vdmin\n d11 pl12:f2\n2 d11 do:f2\n\n 20u\n \"TAU1=vd*0.25-p3\"\n \"TAU2=vd*0.25-p3-p1\"\n\n 4u BLKGRAD\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n# endif \/*OFFRES_PRESAT*\/\n\n d12 pl9:f1\n d1 cw:f1 ph29\n d13 do:f1\n d12 pl1:f1 pl2:f2\n 30u fq=0:f1\n 50u UNBLKGRAD\n (p3 ph1):f2\n d13\n p16:gp1\n d16*2 \n\n# ifdef ERNST\n (p0 ph1):f1\n# else\n (p1 ph1):f1\n# endif \/*ERNST*\/\n\n TAU1\n (p4 ph1):f2\n TAU2\n (p2 ph6):f1\n TAU2\n (p4 ph1):f2\n TAU1\n\n DELTA1\n p16:gp2\n d16\n\n# ifdef ONE_D\n\n ( center (p3 ph3 2u p3 ph4):f2 (p2 ph2):f1 )\n\n# else\n\n (p3 ph3):f2\n d0\n\n# ifdef LABEL_CN\n (center (p2 ph5):f1 (p22 ph2):f3 )\n# else\n (p2 ph5):f1\n# endif \/*LABEL_CN*\/\n\n d0\n (p3 ph4):f2\n\n# endif \/*ONE_D*\/\n\n d12 pl12:f2\n p16:gp2\n d16\n 4u BLKGRAD\n DELTA2\n go=2 ph31 cpd2:f2 \n d11 do:f2 mc #0 to 2\n F1QF(ivd)\n F2PH(ip3 & ip29, id0)\n 4u BLKGRAD\nexit \n \n \nph1=0 \nph2=0 \nph3=0 2\nph4=0 0 2 2\nph5=0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1\nph6=0 0 0 0 1 1 1 1\nph29=0\nph31=0 2 2 0 2 0 0 2 2 0 0 2 0 2 2 0\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p22 : f3 channel - 180 degree high power pulse\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n;use gradient ratio: gp 1 : gp 2\n; 31 : 7\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 7%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with\n; option -DLABEL_CN (eda: ZGOPTNS)\n;SINGLEDWELL: for initial sampling delay of one dwell-time with \n;\t option -DSINGLEDWELL (eda: ZGOPTNS)\n;OFFRES_PRESAT: for off-resonance presaturation, set cnst21=o1(water)\n;\t option -DOFFRES_PRESAT (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n;$Id: hmqcphpr,v 1.4 2007\/04\/11 13:34:30 ber Exp $\n","old_contents":"; Dec 2016: use baseopt\n;\n; Jun 2013: added option for Ernst angle excitation\n;\n; Apr 2013: modified to use half-dwell first-point delay by default\n;\t Added option for off-res presat\n;\n; Option for first row\n;\n; Removal of 13C equilibrium magnetisation (for methyl TROSY)\n; Addition of clean-up gradient-pair\n; Delays adjusted for zero first-order phase correction\n; With options for 15N decoupling and 90,-180 or 180,-360 phase corr.\n;\n;hmqcphpr\n;avance-version (07\/04\/04)\n;HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;A. Bax, R.H. Griffey & B.L. Hawkins, J. Magn. Reson. 55, 301 (1983)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf1\/2\"\n\n# ifndef ONE_D\n\n# ifdef LABEL_CN\n \"p22=p21*2\"\n# ifdef SINGLEDWELL\n \"d0=in0-0.63662*p3-larger(p1,p21)\"\n# else\n \"d0=in0\/2-0.63662*p3-larger(p1,p21)\"\n# endif \/*SINGLEDWELL*\/\n# else\n# ifdef SINGLEDWELL\n \"d0=in0-0.63662*p3-p1\"\n# else\n \"d0=in0\/2-0.63662*p3-p1\"\n# endif \/*SINGLEDWELL*\/\n# endif \/*LABEL_CN*\/\n\n# endif \/*ONE_D*\/\n\n# ifdef ERNST\n \"p0=p1*cnst31\"\n# endif \/*ERNST*\/\n\ndefine delay vdmin\n\"vdmin=4*(p1+p3)\"\n\n\"DELTA1=d2-p16-d16\"\n\"DELTA2=d2-p16-d16-d12-4u-de+0.6366*p1\"\n\"acqt0=de\"\naqseq 312\nbaseopt_echo\n\n1 ze \n vdmin\n d11 pl12:f2\n2 d11 do:f2\n\n 20u\n \"TAU1=vd*0.25-p3\"\n \"TAU2=vd*0.25-p3-p1\"\n\n 4u BLKGRAD\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n# endif \/*OFFRES_PRESAT*\/\n\n d12 pl9:f1\n d1 cw:f1 ph29\n d13 do:f1\n d12 pl1:f1 pl2:f2\n 30u fq=0:f1\n 50u UNBLKGRAD\n (p3 ph1):f2\n d13\n p16:gp1\n d16*2 \n\n# ifdef ERNST\n (p0 ph1):f1\n# else\n (p1 ph1):f1\n# endif \/*ERNST*\/\n\n TAU1\n (p4 ph1):f2\n TAU2\n (p2 ph6):f1\n TAU2\n (p4 ph1):f2\n TAU1\n\n DELTA1\n p16:gp2\n d16\n\n# ifdef ONE_D\n\n ( center (p3 ph3 2u p3 ph4):f2 (p2 ph2):f1 )\n\n# else\n\n (p3 ph3):f2\n d0\n\n# ifdef LABEL_CN\n (center (p2 ph5):f1 (p22 ph2):f3 )\n# else\n (p2 ph5):f1\n# endif \/*LABEL_CN*\/\n\n d0\n (p3 ph4):f2\n\n# endif \/*ONE_D*\/\n\n d12 pl12:f2\n p16:gp2\n d16\n 4u BLKGRAD\n DELTA2\n go=2 ph31 cpd2:f2 \n d11 do:f2 mc #0 to 2\n F1QF(ivd)\n F2PH(ip3 & ip29, id0)\n 4u BLKGRAD\nexit \n \n \nph1=0 \nph2=0 \nph3=0 2\nph4=0 0 2 2\nph5=0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1\nph6=0 0 0 0 1 1 1 1\nph29=0\nph31=0 2 2 0 2 0 0 2 2 0 0 2 0 2 2 0\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p22 : f3 channel - 180 degree high power pulse\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n;use gradient ratio: gp 1 : gp 2\n; 31 : 7\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 7%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with\n; option -DLABEL_CN (eda: ZGOPTNS)\n;SINGLEDWELL: for initial sampling delay of one dwell-time with \n;\t option -DSINGLEDWELL (eda: ZGOPTNS)\n;OFFRES_PRESAT: for off-resonance presaturation, set cnst21=o1(water)\n;\t option -DOFFRES_PRESAT (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n;$Id: hmqcphpr,v 1.4 2007\/04\/11 13:34:30 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"97b9e7a6bf65de4c1191cb2dad3ff7c8cf209e9e","subject":"15N CEST water purge improved","message":"15N CEST water purge improved\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"cest_15N.cw","new_file":"cest_15N.cw","new_contents":";15N-CEST experiment based on Lakomek sensitivity-enhanced 15N-T1 measurement\n;Chris Waudby, June 2016\n;\n\n\n#include \n#include \n#include \n\n;list of CEST saturation frequencies\n;first line in file 'Hz sfo'\n;second line in file should be zero, indicating the reference plane\n;give values in Hz relative to sfo3\ndefine list N15sat = <$FQ3LIST>\n\n;38 points in steps of 45 Hz:\n;define list N15sat = {0 -810.0 -765.0 -720.0 -675.0 -630.0 -585.0 -540.0 -495.0 -450.0 -405.0 -360.0 -315.0 -270.0 -225.0 -180.0 -135.0 -90.0 -45.0 0.0 45.0 90.0 135.0 180.0 225.0 270.0 315.0 360.0 405.0 450.0 495.0 540.0 585.0 630.0 675.0 720.0 765.0 810.0}\n;define list N15sat = {0 -1000 0}\n;define list N15sat = {0}\n\n\n\"in0=inf2*0.5\"\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\n\"d0=10u\"\n\"d11=30m\"\n\"d26=p21-p1\"\n\"DELTA=2.65m\"\n\"DELTA1=2.65m\"\n\"DELTA2=2.65m-200u\"\n\"DELTA3=2.65m-200u\"\n\"DELTA4=p24-p19*0.6366\"\n\"DELTA5=2.65m-p25-200u\"\n\"DELTA7=2.65m\"\n\n\"l2=1\" ; loop counter for saturation list\n\"l6=td1\"\n\"l3=td2\/2\"\n; used to identify first point as the reference spectrum,\n; and to activate temperature compensation for this point\n\n\"DELTA6=30u+p2\" ; for zero phase correction\n\n;\"cnst18=-800\"\n;\"cnst19=8.2\"\n\n\naqseq 312\n\"acqt0=0\"\n\n\n1 ze\n 1m\n2 2m do:f3\n 1m LOCKH_OFF\n d11\n3 3m\n4 1m\n5 1m do:f3\n 10u UNBLKGRAD\n\n;---------temperature compensation and d1 recovery delay---------\n\n; apply temperature compensation for 1st point (reference with no spinlock)\nif \"l2==1\"\n{\n 10u LOCKH_ON\n 10u fq=cnst19(bf ppm):f1 ; put 1H on amides\n 10u pl8:f1\n d18 cpds1:f1\n 10u do:f1\n 10u fq=0:f1 ; put 1H back on water\n 10u LOCKH_OFF\n}\n; purge water before recycle delay\n10u pl8:f1\n2mp ph0\n3mp ph1\n10u pl1:f1\n;10u pl1:f1\n;(p1 ph0):f1\n;5u\n;p16:gp8\n;200u\n1m BLKGRAD\n\nd1\n\n1m UNBLKGRAD\n\n;------- kill steady state 15N ------------\n10u pl3:f3\n(p21 ph0):f3\n5u\np16:gp9\n200u\n\n;------- first INEPT Hz-> 2HxNz -------------------------\n(p1 ph0):f1\n5u\nDELTA gron0 ; soft gradient to prevent radiation damping\n5u groff\n(center (p2 ph0):f1 (p22 ph0):f3)\n5u\nDELTA gron0\n5u groff\n\n;------- rephase 2HxNz to Nz-----------------------------\n(center (p1 ph5):f1 (p21 ph0):f3)\n5u\nDELTA1 gron1 ; soft gradient to prevent radiation damping\n5u groff\n(center (p2 ph0):f1 (p22 ph0):f3)\n5u\nDELTA1 gron1\n5u groff\n(center (p1 ph2):f1 (p21 ph6):f3) ; phase-cycle Nz, -Nz for Freeman-Hill decay\n ; purge pulse to kill any residual HzNz\n;--------------------------------------------------------\n5u\np16:gp6 ; cleaning gradient\n200u\n\n;------15N T1 relaxation period--------------------------\n5u pl8:f1 pl18:f3\n\n; water purge\n2mp ph0\n3mp ph1\n\nif \"l2==1\" goto 77\n5u LOCKH_ON\n5u N15sat:f3\n5u fq=cnst19(bf ppm):f1\nd18 cpds1:f1 cw:f3 ph0\n5u do:f1 do:f3\n5u LOCKH_OFF\n5u fq=0:f1\n5u fq=0:f3\n77 5u\n5u\n\n; water purge\n2mp ph0\n3mp ph1\n\n5u pl1:f1 pl3:f3\n\n5u\np16:gp7 ; cleaning gradient\n200u\n;goto 999\n;---------- Echo-Antiecho encoding------------------------\n(p21 ph7):f3\nDELTA6 ;compensation for d0 15N evolution\nDELTA5\n190u\np25:gp5*EA ; 1ms\n10u\n(center (p2 ph0):f1 (p22 ph9):f3)\n10u\np25:gp5*EA*-1 ; 1ms\n190u\nDELTA5\n\n; t1 evolution ---------------------------------------------\nd0*0.5 gron1\n5u groff\nd0*0.5 gron1*-1\n5u groff\n(p2 ph0):f1\nd0\n;--------Rance-Kay transfer back ----------------------------\n\n(center (p1 ph0):f1 (p21 ph8):f3)\nDELTA2 gron2\n200u groff\n(center(p2 ph0):f1 (p22 ph0):f3)\nDELTA2 gron2\n200u groff\n\n; ---second INEPT ----------------------------------------\n(center (p1 ph1):f1 (p21 ph1):f3) ;DOUBLE 90\nDELTA3 gron3\n200u groff\n(center(p2 ph0):f1 (p22 ph0):f3)\nDELTA3 gron3\n200u groff\n\nd26*0.5 ;d26 = p21 - p1\n(p19 ph0:r):f1 ; fine tune p19 for water suppression\n245u\nDELTA4\n(p2 ph0):f1\n5u\np24:gp4 ; 201u\n200u\n\n999 10u\n10u pl31:f3\n20u BLKGRAD\n\ngo=2 ph31 cpds3:f3\n500u do:f3\nd11 wr #0 if #0 zd\n\n; loop over CEST frequencies\n1m N15sat.inc\n1m iu2\nlo to 3 times l6\n\n; Echo\/Anti-echo\n1m ip8*2\n1m igrad EA\n1m ru2\n1m N15sat.res\nlo to 4 times 2\n\n; t1 evolution\n1m id0\n1m ip7*2\n1m ip31*2\nlo to 5 times l3\n\n1m do:f3\n1m BLKGRAD\nexit\n\nph0= 0\nph1= 1 ;check right phase for Boltzmann !!!!!\nph2= 2\nph5= 1 1 1 1\nph6= 1 1 3 3\nph7= 1 3\nph8= 0\nph9= 1 3\nph31=1 3 3 1\n\n\n;-------------NOTES----------------------\n\n;o1p = 4.7 ppm\n;o3p=119 ppm\n\n;NS=4*n\n;in0=inf\/2\n;SW=1\/(2*in0)\n;echo-antiecho in N15 (process as Complex in NmrDraw before splitting the spectra)\n\n;d18: relaxation time\n\n;l6: number of CEST frequencies (including reference) (td1)\n;l3: number of complex points (td2 \/ 2)\n;cnst19: chemical shift at center of amide region (ppm)\n\n\n; 1H pulses\n\n;p1: 90 deg hard 1H pulse @pl1\n;p19 last 90 deg hard 1H pulse @pl1, can be adjusted for improving water-supression\n;pl1: 1H 90 deg\n;pl0: 120 dB\n;pcpd1: 1H 90 for CPD (4.5 kHz at 900 MHz = 55.5 us)\n;pl8: 1H decoupling power (4.5 kHz at 900 MHz = 55.5 us)\n\n\n;15N pulses\n;p21 : 90 deg hard 15N pulse @pl3\n;pl3 :15N 90 deg\n;pl18: 15N spin-lock power\n;CPDPRG3: garp (aq 15N decoupling)\n;pcpd3: 15N decoupling (200u @pl31)\n;pl31: 15N decoupling power\n\n\n\n; gradients\n;p16: 1000u\n;p17: 200u\n;p24: 201u Echo\/Anti-echo decoding gradient\n;p25: 1000u Echo\/Anti-echo half-encoding gradient\n\n;for z-only gradients\n;gpz0: 3%\n;gpz1: 2%\n;gpz2: -5%\n;gpz3: -0.5%\n;gpz4: 40%\n;gpz5: 40%\n;gpz6: 30%\n;gpz7: 50%\n;gpz8: 77%\n;gpz9: 40%\n\n;gpnam4 SINE.10\n;gpnam5 SINE.10\n;gpnam6 SINE.50\n;gpnam7 SINE.10\n;gpnam8 SMSQ10.100\n;gpnam9 SMSQ10.100\n\n","old_contents":";15N-CEST experiment based on Lakomek sensitivity-enhanced 15N-T1 measurement\n;Chris Waudby, June 2016\n;\n\n\n#include \n#include \n#include \n\n;list of CEST saturation frequencies\n;first line in file 'Hz sfo'\n;second line in file should be zero, indicating the reference plane\n;give values in Hz relative to sfo3\ndefine list N15sat = <$FQ3LIST>\n\n;38 points in steps of 45 Hz:\n;define list N15sat = {0 -810.0 -765.0 -720.0 -675.0 -630.0 -585.0 -540.0 -495.0 -450.0 -405.0 -360.0 -315.0 -270.0 -225.0 -180.0 -135.0 -90.0 -45.0 0.0 45.0 90.0 135.0 180.0 225.0 270.0 315.0 360.0 405.0 450.0 495.0 540.0 585.0 630.0 675.0 720.0 765.0 810.0}\n;define list N15sat = {0 -1000 0}\n;define list N15sat = {0}\n\n\n\"in0=inf2*0.5\"\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\n\"d0=10u\"\n\"d11=30m\"\n\"d26=p21-p1\"\n\"DELTA=2.65m\"\n\"DELTA1=2.65m\"\n\"DELTA2=2.65m-200u\"\n\"DELTA3=2.65m-200u\"\n\"DELTA4=p24-p19*0.6366\"\n\"DELTA5=2.65m-p25-200u\"\n\"DELTA7=2.65m\"\n\n\"l2=1\" ; loop counter for saturation list\n\"l6=td1\"\n\"l3=td2\/2\"\n; used to identify first point as the reference spectrum,\n; and to activate temperature compensation for this point\n\n\"DELTA6=30u+p2\" ; for zero phase correction\n\n;\"cnst18=-800\"\n;\"cnst19=8.2\"\n\n\naqseq 312\n\"acqt0=0\"\n\n\n1 ze\n 1m\n2 2m do:f3\n 1m LOCKH_OFF\n d11\n3 3m\n4 1m\n5 1m do:f3\n 10u UNBLKGRAD\n\n;---------temperature compensation and d1 recovery delay---------\n\n; apply temperature compensation for 1st point (reference with no spinlock)\nif \"l2==1\"\n{\n 10u LOCKH_ON\n 10u fq=cnst19(bf ppm):f1 ; put 1H on amides\n 10u pl8:f1\n d18 cpds1:f1\n 10u do:f1\n 10u fq=0:f1 ; put 1H back on water\n 10u LOCKH_OFF\n}\n; purge water before recycle delay\n10u pl1:f1\n(p1 ph0):f1\n5u\np16:gp8\n200u\n1m BLKGRAD\n\nd1\n\n1m UNBLKGRAD\n\n;------- kill steady state 15N ------------\n10u pl3:f3\n(p21 ph0):f3\n5u\np16:gp9\n200u\n\n;------- first INEPT Hz-> 2HxNz -------------------------\n(p1 ph0):f1\n5u\nDELTA gron0 ; soft gradient to prevent radiation damping\n5u groff\n(center (p2 ph0):f1 (p22 ph0):f3)\n5u\nDELTA gron0\n5u groff\n\n;------- rephase 2HxNz to Nz-----------------------------\n(center (p1 ph5):f1 (p21 ph0):f3)\n5u\nDELTA1 gron1 ; soft gradient to prevent radiation damping\n5u groff\n(center (p2 ph0):f1 (p22 ph0):f3)\n5u\nDELTA1 gron1\n5u groff\n(center (p1 ph2):f1 (p21 ph6):f3) ; phase-cycle Nz, -Nz for Freeman-Hill decay\n ; purge pulse to kill any residual HzNz\n;--------------------------------------------------------\n5u\np16:gp6 ; cleaning gradient\n200u\n\n;------15N T1 relaxation period--------------------------\n5u pl8:f1 pl18:f3\n\nif \"l2==1\" goto 77\n5u LOCKH_ON\n5u N15sat:f3\n5u fq=cnst19(bf ppm):f1\nd18 cpds1:f1 cw:f3 ph0\n5u do:f1 do:f3\n5u LOCKH_OFF\n5u fq=0:f1\n5u fq=0:f3\n77 5u\n5u\n\n; water purge\n2mp ph0\n3mp ph1\n\n 5u pl1:f1 pl3:f3\n\n5u\np16:gp7 ; cleaning gradient\n200u\n\n;---------- Echo-Antiecho encoding------------------------\n(p21 ph7):f3\nDELTA6 ;compensation for d0 15N evolution\nDELTA5\n190u\np25:gp5*EA ; 1ms\n10u\n(center (p2 ph0):f1 (p22 ph9):f3)\n10u\np25:gp5*EA*-1 ; 1ms\n190u\nDELTA5\n\n; t1 evolution ---------------------------------------------\nd0*0.5 gron1\n5u groff\nd0*0.5 gron1*-1\n5u groff\n(p2 ph0):f1\nd0\n;--------Rance-Kay transfer back ----------------------------\n\n(center (p1 ph0):f1 (p21 ph8):f3)\nDELTA2 gron2\n200u groff\n(center(p2 ph0):f1 (p22 ph0):f3)\nDELTA2 gron2\n200u groff\n\n; ---second INEPT ----------------------------------------\n(center (p1 ph1):f1 (p21 ph1):f3) ;DOUBLE 90\nDELTA3 gron3\n200u groff\n(center(p2 ph0):f1 (p22 ph0):f3)\nDELTA3 gron3\n200u groff\n\nd26*0.5 ;d26 = p21 - p1\n(p19 ph0:r):f1 ; fine tune p19 for water suppression\n245u\nDELTA4\n(p2 ph0):f1\n5u\np24:gp4 ; 201u\n200u\n\n999 10u\n10u pl31:f3\n20u BLKGRAD\n\ngo=2 ph31 cpds3:f3\n500u do:f3\nd11 wr #0 if #0 zd\n\n; loop over CEST frequencies\n1m N15sat.inc\n1m iu2\nlo to 3 times l6\n\n; Echo\/Anti-echo\n1m ip8*2\n1m igrad EA\n1m ru2\n1m N15sat.res\nlo to 4 times 2\n\n; t1 evolution\n1m id0\n1m ip7*2\n1m ip31*2\nlo to 5 times l3\n\n1m do:f3\n1m BLKGRAD\nexit\n\nph0= 0\nph1= 1 ;check right phase for Boltzmann !!!!!\nph2= 2\nph5= 1 1 1 1\nph6= 1 1 3 3\nph7= 1 3\nph8= 0\nph9= 1 3\nph31=1 3 3 1\n\n\n;-------------NOTES----------------------\n\n;o1p = 4.7 ppm\n;o3p=119 ppm\n\n;NS=4*n\n;in0=inf\/2\n;SW=1\/(2*in0)\n;echo-antiecho in N15 (process as Complex in NmrDraw before splitting the spectra)\n\n;d18: relaxation time\n\n;l6: number of CEST frequencies (including reference) (td1)\n;l3: number of complex points (td2 \/ 2)\n;cnst19: chemical shift at center of amide region (ppm)\n\n\n; 1H pulses\n\n;p1: 90 deg hard 1H pulse @pl1\n;p19 last 90 deg hard 1H pulse @pl1, can be adjusted for improving water-supression\n;pl1: 1H 90 deg\n;pl0: 120 dB\n;pcpd1: 1H 90 for CPD (4.5 kHz at 900 MHz = 55.5 us)\n;pl8: 1H decoupling power (4.5 kHz at 900 MHz = 55.5 us)\n\n\n;15N pulses\n;p21 : 90 deg hard 15N pulse @pl3\n;pl3 :15N 90 deg\n;pl18: 15N spin-lock power\n;CPDPRG3: garp (aq 15N decoupling)\n;pcpd3: 15N decoupling (200u @pl31)\n;pl31: 15N decoupling power\n\n\n\n; gradients\n;p16: 1000u\n;p17: 200u\n;p24: 201u Echo\/Anti-echo decoding gradient\n;p25: 1000u Echo\/Anti-echo half-encoding gradient\n\n;for z-only gradients\n;gpz0: 3%\n;gpz1: 2%\n;gpz2: -5%\n;gpz3: -0.5%\n;gpz4: 40%\n;gpz5: 40%\n;gpz6: 30%\n;gpz7: -50%\n;gpz8: 77%\n;gpz9: 40%\n\n;gpnam4 SINE.10\n;gpnam5 SINE.10\n;gpnam6 SINE.50\n;gpnam7 SINE.10\n;gpnam8 SMSQ10.100\n;gpnam9 SMSQ10.100\n\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"ed4611842f75ac42273c1141f14d96e2139ddcb9","subject":"fix 1D mode for hmqcgpphpr.cw","message":"fix 1D mode for hmqcgpphpr.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hmqcgpphpr.cw","new_file":"hmqcgpphpr.cw","new_contents":"; Dec 2016: use baseopt\n;\n; Jun 2013: added option for Ernst angle excitation\n;\n; Apr 2013: modified to use half-dwell first-point delay by default\n;\t Added option for off-res presat\n;\n; Option for first row\n;\n; Removal of 13C equilibrium magnetisation (for methyl TROSY)\n; Addition of clean-up gradient-pair\n; Delays adjusted for zero first-order phase correction\n; With options for 15N decoupling and 90,-180 or 180,-360 phase corr.\n;\n;hmqcphpr\n;avance-version (07\/04\/04)\n;HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;A. Bax, R.H. Griffey & B.L. Hawkins, J. Magn. Reson. 55, 301 (1983)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\"p2=p1*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf1\/2\"\n\n# ifndef ONE_D\n\n# ifdef LABEL_CN\n \"p22=p21*2\"\n# ifdef SINGLEDWELL\n \"d0=in0-0.63662*p3-larger(p1,p21)\"\n# else\n \"d0=in0\/2-0.63662*p3-larger(p1,p21)\"\n# endif \/*SINGLEDWELL*\/\n# else\n# ifdef SINGLEDWELL\n \"d0=in0-0.63662*p3-p1\"\n# else\n \"d0=in0\/2-0.63662*p3-p1\"\n# endif \/*SINGLEDWELL*\/\n# endif \/*LABEL_CN*\/\n\n# endif \/*ONE_D*\/\n\n# ifdef ERNST\n \"p0=p1*cnst31\"\n# endif \/*ERNST*\/\n\n\"DELTA1=d2-p16-d16\"\n\"DELTA2=d2-p16-d16-d12-4u-de+0.6366*p1\"\n\"acqt0=de\"\n\n1 ze \n d11 pl12:f2\n2 d11 do:f2\n 4u BLKGRAD\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n# endif \/*OFFRES_PRESAT*\/\n\n d12 pl9:f1\n d1 cw:f1 ph29\n d13 do:f1\n d12 pl1:f1 pl2:f2\n 30u fq=0:f1\n 50u UNBLKGRAD\n (p3 ph1):f2\n d13\n p16:gp1\n d16*2 \n\n# ifdef ERNST\n (p0 ph1):f1\n# else\n (p1 ph1):f1\n# endif \/*ERNST*\/\n\n DELTA1\n p16:gp2\n d16\n\n# ifdef ONE_D\n\n ( center (p3 ph3 0.1u p3 ph4):f2 (p2 ph5):f1 )\n\n# else\n\n (p3 ph3):f2\n d0\n\n# ifdef LABEL_CN\n (center (p2 ph5):f1 (p22 ph2):f3 )\n# else\n (p2 ph5):f1\n# endif \/*LABEL_CN*\/\n\n d0\n (p3 ph4):f2\n\n# endif \/*ONE_D*\/\n\n d12 pl12:f2\n p16:gp2\n d16\n 4u BLKGRAD\n DELTA2\n go=2 ph31 cpd2:f2 \n d11 do:f2 mc #0 to 2 F1PH(ip3 & ip29, id0)\n 4u BLKGRAD\nexit \n \n \nph1=0 \nph2=0 \nph3=0 2\nph4=0 0 2 2\nph5=0 0 0 0 1 1 1 1\nph29=0\n\n# ifdef FILTERED\nph31=0 0 0 0 2 2 2 2\n# else\nph31=0 2 2 0 2 0 0 2\n# endif \/*FILTERED*\/\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p22 : f3 channel - 180 degree high power pulse\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n;use gradient ratio: gp 1 : gp 2\n; 31 : 7\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 7%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with\n; option -DLABEL_CN (eda: ZGOPTNS)\n;SINGLEDWELL: for initial sampling delay of one dwell-time with \n;\t option -DSINGLEDWELL (eda: ZGOPTNS)\n;OFFRES_PRESAT: for off-resonance presaturation, set cnst21=o1(water)\n;\t option -DOFFRES_PRESAT (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n;$Id: hmqcphpr,v 1.4 2007\/04\/11 13:34:30 ber Exp $\n","old_contents":"; Dec 2016: use baseopt\n;\n; Jun 2013: added option for Ernst angle excitation\n;\n; Apr 2013: modified to use half-dwell first-point delay by default\n;\t Added option for off-res presat\n;\n; Option for first row\n;\n; Removal of 13C equilibrium magnetisation (for methyl TROSY)\n; Addition of clean-up gradient-pair\n; Delays adjusted for zero first-order phase correction\n; With options for 15N decoupling and 90,-180 or 180,-360 phase corr.\n;\n;hmqcphpr\n;avance-version (07\/04\/04)\n;HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;A. Bax, R.H. Griffey & B.L. Hawkins, J. Magn. Reson. 55, 301 (1983)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\"p2=p1*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf1\/2\"\n\n# ifndef ONE_D\n\n# ifdef LABEL_CN\n \"p22=p21*2\"\n# ifdef SINGLEDWELL\n \"d0=in0-0.63662*p3-larger(p1,p21)\"\n# else\n \"d0=in0\/2-0.63662*p3-larger(p1,p21)\"\n# endif \/*SINGLEDWELL*\/\n# else\n# ifdef SINGLEDWELL\n \"d0=in0-0.63662*p3-p1\"\n# else\n \"d0=in0\/2-0.63662*p3-p1\"\n# endif \/*SINGLEDWELL*\/\n# endif \/*LABEL_CN*\/\n\n# endif \/*ONE_D*\/\n\n# ifdef ERNST\n \"p0=p1*cnst31\"\n# endif \/*ERNST*\/\n\n\"DELTA1=d2-p16-d16\"\n\"DELTA2=d2-p16-d16-d12-4u-de+0.6366*p1\"\n\"acqt0=de\"\n\n1 ze \n d11 pl12:f2\n2 d11 do:f2\n 4u BLKGRAD\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n# endif \/*OFFRES_PRESAT*\/\n\n d12 pl9:f1\n d1 cw:f1 ph29\n d13 do:f1\n d12 pl1:f1 pl2:f2\n 30u fq=0:f1\n 50u UNBLKGRAD\n (p3 ph1):f2\n d13\n p16:gp1\n d16*2 \n\n# ifdef ERNST\n (p0 ph1):f1\n# else\n (p1 ph1):f1\n# endif \/*ERNST*\/\n\n DELTA1\n p16:gp2\n d16\n\n# ifdef ONE_D\n\n ( center (p3 ph3 2u p3 ph4):f2 (p2 ph2):f1 )\n\n# else\n\n (p3 ph3):f2\n d0\n\n# ifdef LABEL_CN\n (center (p2 ph5):f1 (p22 ph2):f3 )\n# else\n (p2 ph5):f1\n# endif \/*LABEL_CN*\/\n\n d0\n (p3 ph4):f2\n\n# endif \/*ONE_D*\/\n\n d12 pl12:f2\n p16:gp2\n d16\n 4u BLKGRAD\n DELTA2\n go=2 ph31 cpd2:f2 \n d11 do:f2 mc #0 to 2 F1PH(ip3 & ip29, id0)\n 4u BLKGRAD\nexit \n \n \nph1=0 \nph2=0 \nph3=0 2\nph4=0 0 2 2\nph5=0 0 0 0 1 1 1 1\nph29=0\n\n# ifdef FILTERED\nph31=0 0 0 0 2 2 2 2\n# else\nph31=0 2 2 0 2 0 0 2\n# endif \/*FILTERED*\/\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p22 : f3 channel - 180 degree high power pulse\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n;use gradient ratio: gp 1 : gp 2\n; 31 : 7\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 7%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with\n; option -DLABEL_CN (eda: ZGOPTNS)\n;SINGLEDWELL: for initial sampling delay of one dwell-time with \n;\t option -DSINGLEDWELL (eda: ZGOPTNS)\n;OFFRES_PRESAT: for off-resonance presaturation, set cnst21=o1(water)\n;\t option -DOFFRES_PRESAT (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n;$Id: hmqcphpr,v 1.4 2007\/04\/11 13:34:30 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"bedf05d42b6d590e8d5b2bf7f3cb0eb2e44d2f04","subject":"fixing ch3_mq_cpmg.cw for interleaving in ts3.5pl7","message":"fixing ch3_mq_cpmg.cw for interleaving in ts3.5pl7\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"ch3_mq_cpmg.cw","new_file":"ch3_mq_cpmg.cw","new_contents":"#include \n#include \n\ndefine delay TIME_T2\n\"TIME_T2 = 40m\"\n\ndefine delay DEL\ndefine delay DEL_1\ndefine delay DEL_2\n\ndefine delay TAUB\n\"TAUB = 960u - p24 - 2u\"\ndefine delay COMPH\n\"COMPH = p1\"\n\ndefine loopcounter COUNTER\n\n;define list ncyc = {0}\n;define list ncyc = {0 1 20}\n;define list ncyc = {0 1 40}\n;define list ncyc = {0 1 2 3 4 5 6 7 8 9 10 12 14 16 18 20 24 28 32 36 40}\n;define list ncyc = {0 1 2 3 4 5 6 7 8 9 10 12 14 16 18 20}\n;define list ncyc = {0 20 1 18 2 16 3 14 4 12 5 10 6 9 7 8}\ndefine list ncyc = {0 40 1 36 2 32 3 28 4 24 5 20 6 18 7 16 8 14 9 12 10}\n;define loopcounter ncyc\n;\"ncyc = l0\" ;\"ncyc=0\"\n\n;\"d3=3.75m - p23 - 2u\"\n;\"d4=3.75m - p23 - 2u - p8\"\n\"d3=4m - p23 - 2u + 0.6366*p1\"\n\"d4=4m - p23 - 2u - p8 - 4u\"\n\"acqt0=0\"\n\n\"d11=1m\"\n\"d12=1m\"\n\n;carbon evolution time\n\"in0=inf2\/2\"\n\"d0=in0*0.5 - p8*0.5*0.63662 - p1*2 - 2u - p1\"\n\naqseq 312\n\n1 ze \n 10m st0\n2 2u do:f2\n3 2u do:f2\n4 d1 do:f2\n\n\"if (ncyc == 0) \\\n { \\\n DEL = TIME_T2\/4 - p8; \\\n DEL_1 = DEL - p8*0.63662*0.5; \\\n DEL_2 = DEL - p1; \\\n COUNTER = 0; \\\n } \\\nelse \\\n { \\\n DEL = TIME_T2\/(4*ncyc) - p8; \\\n DEL_1 = TIME_T2\/(4*ncyc) - p8 - p8*0.63662*0.5; \\\n DEL_2 = DEL - p1; \\\n COUNTER = ncyc - 2; \\\n }\"\n\n 1m UNBLKGRAD\n 10u pl8:f2\n 10u pl0:f1\n (p2:sp2 ph0:r):f1 ; SOLVENT SUPPRESSION FLIP-BACKS\n 2u pl0:f1\n (p8 ph0):f2\n 2u\n p20:gp0\n 2.0m pl1:f1\n \n\n (p1 ph0):f1\n 2u\n p23:gp3\n d3\n\n (p8 ph1):f2\n 2u\n p24:gp4\n TAUB\n (center (p8*2 ph0):f2 (p1*2 ph0):f1)\n 2u\n p24:gp4\n TAUB\n (p8 ph2):f2\n;******\tCPMG STARTS HERE **************\nif \"ncyc == 1\"\n{ \n DEL\n (p8*2 ph5):f2\n DEL_2\n}\n\nif \"ncyc == 2\"\n{ \n DEL\n (p8*2 ph5):f2\n DEL\n DEL\n (p8*2 ph5):f2\n DEL_2 \n}\n\nif \"ncyc > 2\"\n{ \n DEL\n (p8*2 ph5):f2\n DEL\n10 DEL\n (p8*2 ph5):f2\n DEL \nlo to 10 times COUNTER\n DEL\n (p8*2 ph5):f2\n DEL_2 \n}\n\n (p1*2 ph3):f1\n\nif \"ncyc == 1\"\n{ \n DEL_2\n (p8*2 ph5):f2\n DEL\n}\n\nif \"ncyc == 2\"\n{ \n DEL_2\n (p8*2 ph5):f2\n DEL\n DEL\n (p8*2 ph5):f2\n DEL\n}\n\nif \"ncyc > 2\"\n{ \n DEL_2\n (p8*2 ph5):f2\n DEL\n20 DEL\n (p8*2 ph5):f2\n DEL\nlo to 20 times COUNTER\n DEL\n (p8*2 ph5):f2\n DEL \n} \n;****** CPMG ENDS HERE ****************\n;******\tcarbon evolution **************\nif \"ncyc == 0\"\n{ \n d0\n (p1 ph0 2u p1*2 ph7 2u p1 ph0):f1\n d0\n}\nelse\n{\n COMPH\n d0\n (p1 ph0 2u p1*2 ph7 2u p1 ph0):f1\n d0\n COMPH\n}\n;****** back to protons ***************\n (p8 ph4):f2\n 2u\n p23:gp3\n d4 pl31:f2\n 4u BLKGRAD\n\n;start looping experiment\n; go=2 ph31 cpd2:f2\n; d11 do:f2 wr #0 if #0 zd\n; F1QF(ncyc.inc)\n; F2PH(ip4, id0)\n \n goscnp ph31 cpd2:f2\n\n 3m do:f2\n 3m st ncyc.inc ; nbl = number of CPMG points\n lo to 2 times nbl\n\n 20u ncyc.res\n 3m ipp1 ipp2 ipp3 ipp31\n lo to 3 times ns ; CPMG innermost loop, then ns\n\n; 1m BLKGRAD\n d1 mc #0 to 4\n F1QF()\n F2PH(calph(ph4, +90) & exec(rppall), caldel(d0,+in0))\n\n1m BLKGRAD\nexit \n\nph0=0 \nph1=0 2\nph2=1 1 3 3\nph3=0 0 0 0 1 1 1 1\nph4=0\nph5=1\nph7=1\nph31=0 2 0 2 2 0 2 0\n\n\n;pl1 : 1H hard 90\n;pl8 : 13C hard 90 and CPMG (19 kHz)\n;pl31 : 13C decoupling (2 kHz)\n;p1 : 1H hard 90\n;p2 : 1000 us, water flip-down\n;p8 : 13C hard 90 (13.16 us for 19 kHz)\n;p20 : purge gradient [1 ms]\n;p23 : coherence selection [600 us]\n;p24 : coherence selection [200 us]\n;sp2 : 1H water flip-down (sinc1.1000)\n;spoff2 : place on residual HDO resonance\n;cpd2 : 13C decoupling, WALTZ-16\n;pcpd2 : 13C decoupling (2 kHz)\n;gpz0 : 10%\n;gpz3 : 40%\n;gpz4 : -40%\n;o1p : 1H carrier on methyl resonances\n\n","old_contents":"#include \n#include \n\ndefine delay TIME_T2\n\"TIME_T2 = 40m\"\n\ndefine delay DEL\ndefine delay DEL_1\ndefine delay DEL_2\n\ndefine delay TAUB\n\"TAUB = 960u - p24 - 2u\"\ndefine delay COMPH\n\"COMPH = p1\"\n\ndefine loopcounter COUNTER\n\n;define list ncyc = {0}\n;define list ncyc = {0 1 20}\n;define list ncyc = {0 1 40}\n;define list ncyc = {0 1 2 3 4 5 6 7 8 9 10 12 14 16 18 20 24 28 32 36 40}\n;define list ncyc = {0 1 2 3 4 5 6 7 8 9 10 12 14 16 18 20}\n;define list ncyc = {0 20 1 18 2 16 3 14 4 12 5 10 6 9 7 8}\ndefine list ncyc = {0 40 1 36 2 32 3 28 4 24 5 20 6 18 7 16 8 14 9 12 10}\n;define loopcounter ncyc\n;\"ncyc = l0\" ;\"ncyc=0\"\n\n;\"d3=3.75m - p23 - 2u\"\n;\"d4=3.75m - p23 - 2u - p8\"\n\"d3=4m - p23 - 2u + 0.6366*p1\"\n\"d4=4m - p23 - 2u - p8\"\n\"acqt0=0\"\n\n\"d11=1m\"\n\"d12=1m\"\n\n;carbon evolution time\n\"in0=inf2\/2\"\n\"d0=in0*0.5 - p8*0.5*0.63662 - p1*2 - 2u - p1\"\n\naqseq 312\n\n1 ze \n 10m st0\n2 2u do:f2\n3 2u do:f2\n 1m BLKGRAD\n4 d1 do:f2\n\nif \"ncyc == 0\"\n {\n \"DEL = TIME_T2\/4 - p8\"\n \"DEL_1 = DEL - p8*0.63662*0.5\"\n \"DEL_2 = DEL - p1\"\n \"COUNTER = 0\"\n }\nelse\n {\n \"DEL = TIME_T2\/(4*ncyc) - p8\"\n \"DEL_1 = TIME_T2\/(4*ncyc) - p8 - p8*0.63662*0.5\"\n \"DEL_2 = DEL - p1\"\n \"COUNTER = ncyc - 2\"\n }\n\n 1m UNBLKGRAD\n 10u pl8:f2\n 10u pl0:f1\n (p2:sp2 ph0:r):f1 ; SOLVENT SUPPRESSION FLIP-BACKS\n 2u pl0:f1\n (p8 ph0):f2\n 2u\n p20:gp0\n 2.0m pl1:f1\n \n\n (p1 ph0):f1\n 2u\n p23:gp3\n d3\n\n (p8 ph1):f2\n 2u\n p24:gp4\n TAUB\n (center (p8*2 ph0):f2 (p1*2 ph0):f1)\n 2u\n p24:gp4\n TAUB\n (p8 ph2):f2\n;******\tCPMG STARTS HERE **************\nif \"ncyc == 1\"\n{ \n DEL\n (p8*2 ph5):f2\n DEL_2\n}\n\nif \"ncyc == 2\"\n{ \n DEL\n (p8*2 ph5):f2\n DEL\n DEL\n (p8*2 ph5):f2\n DEL_2 \n}\n\nif \"ncyc > 2\"\n{ \n DEL\n (p8*2 ph5):f2\n DEL\n10 DEL\n (p8*2 ph5):f2\n DEL \nlo to 10 times COUNTER\n DEL\n (p8*2 ph5):f2\n DEL_2 \n}\n\n (p1*2 ph3):f1\n\nif \"ncyc == 1\"\n{ \n DEL_2\n (p8*2 ph5):f2\n DEL\n}\n\nif \"ncyc == 2\"\n{ \n DEL_2\n (p8*2 ph5):f2\n DEL\n DEL\n (p8*2 ph5):f2\n DEL\n}\n\nif \"ncyc > 2\"\n{ \n DEL_2\n (p8*2 ph5):f2\n DEL\n20 DEL\n (p8*2 ph5):f2\n DEL\nlo to 20 times COUNTER\n DEL\n (p8*2 ph5):f2\n DEL \n} \n;****** CPMG ENDS HERE ****************\n;******\tcarbon evolution **************\nif \"ncyc == 0\"\n{ \n d0\n (p1 ph0 2u p1*2 ph7 2u p1 ph0):f1\n d0\n}\nelse\n{\n COMPH\n d0\n (p1 ph0 2u p1*2 ph7 2u p1 ph0):f1\n d0\n COMPH\n}\n;****** back to protons ***************\n (p8 ph4):f2\n 2u\n p23:gp3\n d4 pl31:f2\n\n;start looping experiment\n goscnp ph31 cpd2:f2\n\n 3m do:f2\n 3m st ncyc.inc ; nbl = number of CPMG points\n lo to 2 times nbl\n\n 3m ipp1 ipp2 ipp3 ipp31\n lo to 3 times ns ; CPMG innermost loop, then ns\n\n 1m BLKGRAD\n d1 mc #0 to 4\n F1QF()\n F2PH(ip4, id0)\n\n; d11 wr #0 if #0 zd\n;\n; d12 ncyc.inc\n; lo to 3 times l2 ; l2 = number of CPMG points\n;\n; d12 ip4\n; lo to 4 times 2 ; states-TPPI\n;\n; d12 ip31\n; d12 ip31 \n; d12 id0\n; lo to 5 times l3 ; l3 = number of complex points\n\n1m BLKGRAD\nexit \n\nph0=0 \nph1=0 2\nph2=1 1 3 3\nph3=0 0 0 0 1 1 1 1\nph4=0\nph5=1\nph7=1\nph31=0 2 0 2 2 0 2 0\n\n\n;pl1 : 1H hard 90\n;pl8 : 13C hard 90 and CPMG (19 kHz)\n;pl31 : 13C decoupling (2 kHz)\n;p1 : 1H hard 90\n;p2 : 1000 us, water flip-down\n;p8 : 13C hard 90 (13.16 us for 19 kHz)\n;p20 : purge gradient [1 ms]\n;p23 : coherence selection [600 us]\n;p24 : coherence selection [200 us]\n;sp2 : 1H water flip-down (sinc1.1000)\n;spoff2 : place on residual HDO resonance\n;cpd2 : 13C decoupling, WALTZ-16\n;pcpd2 : 13C decoupling (2 kHz)\n;gpz0 : 10%\n;gpz3 : 40%\n;gpz4 : -40%\n;o1p : 1H carrier on methyl resonances\n\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"178229b6da1ca2a54ff83ce622a1d76ad7f2d424","subject":"fix offres presat during STE, and replace cnst21 with cnst22 to avoid dosy overwrite","message":"fix offres presat during STE, and replace cnst21 with cnst22 to avoid dosy overwrite\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"stebphmqcgpphpr2.cw","new_file":"stebphmqcgpphpr2.cw","new_contents":"; stebphmqcgpphpr2.cw\n; 1H STE diffusion measurement with 13C editing via HMQC\n; pseudo-2D (indirect diffusion dimension, no carbon frequency dimension)\n; with water saturation during diffusion delay\n; off-resonance presat (-DOFFRES_PRESAT) (cnst22 Hz relative to bf)\n;\n; With proton stimulated gradient-echo prior to HMQC\n; Lit. Protein Engineering, Design & Selection, 24, 99-103 (2011)\n;\n; Removal of 13C equilibrium magnetisation (for methyl TROSY)\n; Addition of clean-up gradient-pair\n; Delays adjusted for zero first-order phase correction\n;\n;hmqcphpr\n;avance-version (07\/04\/04)\n;HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;A. Bax, R.H. Griffey & B.L. Hawkins, J. Magn. Reson. 55, 301 (1983)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n;prosol relations=\nprosol relations=\n\n#include \n#include \n#include \n\ndefine list diff=\n\n\"p2=p1*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"DELTA1=d2-p16-d16\"\n\"DELTA2=d2-p16-d16-d12-4u+0.6366*p1-de\"\n\"DELTA3=d20-2*p30-p19-3*d16-p2-2*p1-d12-d13-8u\"\n\"acqt0=de\"\n\n1 ze \n2 d11 do:f2\n 4u BLKGRAD\n 4u pl9:f1\n\n# ifdef OFFRES_PRESAT\n 4u fq=cnst22(bf hz):f1\n# endif \/*OFFRES_PRESAT*\/\n\n d1 cw:f1 ph29\n 4u do:f1\n 4u pl1:f1 pl2:f2\n 4u fq=0:f1\n 4u UNBLKGRAD\n (p3 ph1):f2\n 4u\n p16:gp1\n d16 \n;----------- STE element -------------\n p1 ph1\n p30:gp6*diff\n d16\n p2 ph5\n p30:gp6*-1*diff\n d16\n p1 ph1\n p19:gp4\n d16 pl9:f1\n# ifdef OFFRES_PRESAT\n 4u fq=cnst22(bf hz):f1\n# else\n 4u\n# endif \/*OFFRES_PRESAT*\/\n DELTA3 cw:f1 ph29\n d13 do:f1\n 4u fq=0:f1\n d12 pl1:f1\n p1 ph2\n p30:gp6*diff\n d16\n p2 ph6\n p30:gp6*-1*diff\n d16\n;--------------- HMQC ---------------- \n\n DELTA1\n p16:gp2\n d16\n\n ( center (p3 ph3 0.1u p3 ph4):f2 (p2 ph1):f1 )\n\n d12 pl12:f2\n p16:gp2\n d16\n 4u BLKGRAD\n DELTA2\n go=2 ph31 cpd2:f2 \n d11 do:f2 mc #0 to 2 \n\tF1QF(igrad diff)\n\n ; repeat whole experiment\n lo to 2 times l0\n\n 4u BLKGRAD\nexit \n \n \nph1= 0 \nph2= 2 \nph3= 0 2\nph4= 0 0 2 2 \nph5= 0 0 0 0 2 2 2 2\nph6= 0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph29=0\nph31=0 2 2 0\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p19: gradient pulse 2 (spoil gradient)\n;p30: gradient pulse (little DELTA * 0.5)\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;d20: diffusion time (big DELTA)\n;cnst2: = J(CH)\n;cnst22: frequency for off-res presat (Hz relative to bf)\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;l0: number of repeats for entire experiment\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n;use gradient ratio: gp 1 : gp 2 : gp6 : gp4\n; -17.13: -13.17: var :-15.37 \n\n\n;for z-only gradients:\n;gpz1: -17.13%\n;gpz2: -13.17%\n;gpz4: -15.37%\n;gpz6: 100%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam6: SMSQ10.100\n\n\n","old_contents":"; stebphmqcgpphpr2.cw\n; 1H STE diffusion measurement with 13C editing via HMQC\n; pseudo-2D (indirect diffusion dimension, no carbon frequency dimension)\n; with water saturation during diffusion delay\n; off-resonance presat (-DOFFRES_PRESAT) (cnst21 Hz relative to bf)\n;\n; With proton stimulated gradient-echo prior to HMQC\n; Lit. Protein Engineering, Design & Selection, 24, 99-103 (2011)\n;\n; Removal of 13C equilibrium magnetisation (for methyl TROSY)\n; Addition of clean-up gradient-pair\n; Delays adjusted for zero first-order phase correction\n;\n;hmqcphpr\n;avance-version (07\/04\/04)\n;HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;A. Bax, R.H. Griffey & B.L. Hawkins, J. Magn. Reson. 55, 301 (1983)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n;prosol relations=\nprosol relations=\n\n#include \n#include \n#include \n\ndefine list diff=\n\n\"p2=p1*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"DELTA1=d2-p16-d16\"\n\"DELTA2=d2-p16-d16-d12-4u-0.6366*p1-de\"\n\"DELTA3=d20-2*p30-p19-3*d16-p2-2*p1-d12-d13\"\n\"acqt0=de\"\n\n1 ze \n2 d11 do:f2\n 4u BLKGRAD\n 4u pl9:f1\n\n# ifdef OFFRES_PRESAT\n 4u fq=cnst21(bf hz):f1\n# endif \/*OFFRES_PRESAT*\/\n\n d1 cw:f1 ph29\n 4u do:f1\n 4u pl1:f1 pl2:f2\n 4u fq=0:f1\n 4u UNBLKGRAD\n (p3 ph1):f2\n 4u\n p16:gp1\n d16 \n;----------- STE element -------------\n p1 ph1\n p30:gp6*diff\n d16\n p2 ph5\n p30:gp6*-1*diff\n d16\n p1 ph1\n p19:gp4\n d16 pl9:f1\n DELTA3 cw:f1 ph29\n d13 do:f1\n d12 pl1:f1\n p1 ph2\n p30:gp6*diff\n d16\n p2 ph6\n p30:gp6*-1*diff\n d16\n;--------------- HMQC ---------------- \n\n DELTA1\n p16:gp2\n d16\n\n ( center (p3 ph3 0.1u p3 ph4):f2 (p2 ph1):f1 )\n\n d12 pl12:f2\n p16:gp2\n d16\n 4u BLKGRAD\n DELTA2\n go=2 ph31 cpd2:f2 \n d11 do:f2 mc #0 to 2 \n\tF1QF(igrad diff)\n\n ; repeat whole experiment\n lo to 2 times l0\n\n 4u BLKGRAD\nexit \n \n \nph1= 0 \nph2= 2 \nph3= 0 2\nph4= 0 0 2 2 \nph5= 0 0 0 0 2 2 2 2\nph6= 0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph29=0\nph31=0 2 2 0\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p19: gradient pulse 2 (spoil gradient)\n;p30: gradient pulse (little DELTA * 0.5)\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;d20: diffusion time (big DELTA)\n;cnst2: = J(CH)\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;l0: number of repeats for entire experiment\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n;use gradient ratio: gp 1 : gp 2 : gp6 : gp4\n; -17.13: -13.17: var :-15.37 \n\n\n;for z-only gradients:\n;gpz1: -17.13%\n;gpz2: -13.17%\n;gpz4: -15.37%\n;gpz6: 100%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam6: SMSQ10.100\n\n\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"efb0cc073752c9d7a820a3aa28400e71c4ea3132","subject":"sfnoesysfhmqcgpph_hch.3d.cw tested","message":"sfnoesysfhmqcgpph_hch.3d.cw tested\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"sfnoesysfhmqcgpph_hch.3d.cw","new_file":"sfnoesysfhmqcgpph_hch.3d.cw","new_contents":";3D H[N\/M]CMHM SF-NOESY-SFHMQC\n;for amide\/methyl-methyl NOES\n; Rossi 2016 JBNMR\n\n;F1(H,t1) ---NOE--> F1(H) -> F2(C[mq],t2) -> F1(H,t3)\n;\n;Indirect evolution order is t2, t1 (13C, 1Hnoe)\n;Delays adjusted for zero first-order phase correction in acqusition dim\n\n\n;$CLASS=HighRes\n;$DIM=3D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=45m\"\n\"d12=20u\"\n\"d13=4u\"\n\n;------------options for first (in transfer pathway) 1H (F1)\n\"d0=3u\"\n\"in0=inf1\"\n\n;------------options for second (in transfer pathway) 13C (F2)\n\"in10=inf2\"\n\"d10=in10\/2-p3*4\/3.1415\"\n\n\n\"spoff13=bf1*(cnst19\/1000000)-o1\" ; H[N] fd (p29)\n\"spoff14=bf1*(cnst19\/1000000)-o1\" ; H[N] 180 (p30)\n\"spoff15=bf1*(cnst19\/1000000)-o1\" ; H[N] fb (p29)\n\"spoal13=1\"\n\"spoal14=0.5\"\n\"spoal15=0\"\n\n\"spoff23=bf1*(cnst20\/1000000)-o1\" ; H[M] fd (p39)\n\"spoff24=bf1*(cnst20\/1000000)-o1\" ; H[M] 180 (p40)\n\"spoal23=1\"\n\"spoal24=0.5\"\n\n\"TAU=d8-p16*2-d16*2-p3-14u\"\n\n\n\"DELTA1=d2-p16-d16\"\n\"DELTA2=p39*cnst39-4u-de\"\n\"acqt0=de\"\n\naqseq 321\t; for info only\n\n\n1 ze\n d11 pl12:f2 pl16:f3\n2 d11 do:f2 do:f3\n 4u BLKGRAD\n\n d1 \n 50u UNBLKGRAD\n p16:gp1\n d16\n\n;-------------------------start 1H evolution\n\n 20u pl16:f3\n 4u cpd3:f3 ; 15N cpd\n (p29:sp13 ph11):f1\n d0\n (p30:sp14 ph13):f1\n 3u\n (p29:sp15 ph14):f1\n 4u do:f3\n\n ; purge residual magnetisation\n p16:gp1\n d16 pl2:f2\n (p3 ph1):f2\n 10u\n p16:gp1*0.71\n d16\n\n\n TAU\n\n\n;------------------------start second 13C HMQC element\n (p39:sp23 ph1):f1\n p16:gp2\n d16\n (center (p40:sp24 ph2):f1 (DELTA1 p3 ph12 d10 p3 ph15 DELTA1):f2 )\n DELTA2\n p16:gp2\n d16 pl12:f2\n 4u BLKGRAD\n go=2 ph31 cpd2:f2\n\n d11 do:f2 mc #0 to 2\n\tF2PH(ip15, id10)\n\tF1PH(rp15 & rd10 & ip14, id0)\n\n 4u BLKGRAD\n\nexit\n\n\nph1= 0\nph2= 1\nph11=0 2\nph12=0 0 2 2\nph13=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph14=0\nph15=0\nph31=0 2 2 0 2 0 0 2\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;pl16: f3 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p29: f1 channel - 90 degree shaped pulse for excitation (amide)\n; Pc9_4_90.1000 (90o) (2657 us at 700 MHz)\n;p30: f1 channel - 180 degree shaped pulse for refocussing (amide)\n; Reburp.1000 (1943 us at 700 MHz)\n;p39: f1 channel - 120 degree shaped pulse for excitation (methyl)\n; Pc9_4_120.1000 (120o) (2314 us at 700 MHz)\n;p40: f1 channel - 180 degree shaped pulse for refocussing (methyl)\n; Reburp.1000 (1693 us at 700 MHz)\n;sp13: f1 channel - shaped pulse 90 degree (amide)\n; (Pc9_4_90.1000 )\n;sp14: f1 channel - shaped pulse 180 degree (Reburp.1000) (amide)\n;sp23: f1 channel - shaped pulse 120 degree (methyl)\n; (Pc9_4_120.1000 )\n;sp24: f1 channel - shaped pulse 180 degree (Reburp.1000) (methyl)\n;sp25: f1 channel - shaped pulse 120 degree (methyl)\n; (Pc9_4_120.1000 )\n;cnst19: H(N) chemical shift (offset, in ppm) [8.2 ppm]\n;cnst20: H(methyl) chemical shift (offset, in ppm) [0.7 ppm]\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n\n;p16: homospoil\/gradient pulse [1 msec]\n;p22: f3 channel - 180 degree high power pulse\n;p28: f1 channel - trim pulse [1 msec]\n;d0 : incremented delay (4D)\n;d10: incremented delay (4D)\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d8 : mixing time\n;d11: delay for disk I\/O [45 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;inf1: 1\/SW(H)\n;inf2: 1\/SW(C) = DW(C)\n;in0: 1\/(SW(H)) = DW(C)\n;in10: 1\/(2 * SW(C)) = 0.5 * DW(C)\n;NS: 8 * n\n;DS: 16\n;td1: number of experiments in F1\n;td2: number of experiments in F2\n;FnMODE: States-TPPI (or States) in F1\n;FnMODE: States-TPPI (or States) in F2\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n;cpd3: decoupling according to sequence defined by cpdprg2\n;pcpd3: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 29%\n;gpz3: 23%\n;gpz4: 13%\n;gpz5: 43%\n;gpz6: 19%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SINE.50\n;gpnam3: SINE.100\n;gpnam4: SINE.100\n;gpnam5: SINE.50\n;gpnam6: SINE.100\n\n ;preprocessor-flags-start\n;LABEL_CN: for 15N decoupling during indirect 13C evolution periods\n;OFFRES_PRESAT: for off-resonance presaturation, set cnst21=o1(water)\n;NOE_SAT: for water saturation during NOE mixing time\n;F2_plane: for zero 13C phase evolution in F3\n;F3_plane: for zero 13C phase evolution in F2\n;F2_SINGLEDWELL: for single-dwell first-point delay in F2\n;F3_SINGLEDWELL: for single-dwell first-point delay in F3\n;TRIMPULSE: to apply trim-pulses in second 13C HMQC element, set p28\n;NUS: for non-uniform sampling (Topspin 3)\n ;preprocessor-flags-end\n","old_contents":";3D H[N\/M]CMHM SF-NOESY-SFHMQC\n;for amide\/methyl-methyl NOES\n; Rossi 2016 JBNMR\n\n;F1(H) -> F2(C[mq],t1) ---NOE--> F1(H) -> F2(C[mq],t2) -> F1(H,t3)\n;\n;Indirect evolution order is t2, t1 (13Cdir, 13Cnoe)\n;Uses half-dwell first-point delay by default in all indirect dims\n;Option for off-res presat\n;Options for 2D planes in each 13C dim\n; (set both to get 1D or 2D HH plane with no 13C phase evolution)\n;Removal of 13C equilibrium magnetisation\n;Delays adjusted for zero first-order phase correction in acqusition dim\n\n\n;$CLASS=HighRes\n;$DIM=4D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=45m\"\n\"d12=20u\"\n\"d13=4u\"\n\n;------------options for first (in transfer pathway) 1H (F1)\n\"d0=3u\"\n\"in0=inf1\"\n\n;------------options for second (in transfer pathway) 13C (F2)\n\"d10=in10\/2-p3*4\/3.1415\"\n\"in10=inf2\"\n\n\n\"spoff13=bf1*(cnst19\/1000000)-o1\" ; H[N] fd (p29)\n\"spoff14=bf1*(cnst19\/1000000)-o1\" ; H[N] 180 (p30)\n\"spoff15=bf1*(cnst19\/1000000)-o1\" ; H[N] fb (p29)\n\"spoal13=1\"\n\"spoal14=0.5\"\n\"spoal15=0\"\n\n\"spoff23=bf1*(cnst20\/1000000)-o1\" ; H[M] fd (p39)\n\"spoff24=bf1*(cnst20\/1000000)-o1\" ; H[M] 180 (p40)\n\"spoal23=1\"\n\"spoal24=0.5\"\n\n\"TAU=d8-p16*2-d16*2-p3-14u\"\n\n\n\"DELTA1=d2-p16-d16\"\n\"DELTA2=p39*cnst23-4u-de\"\n\"acqt0=de\"\n\naqseq 321\t; for info only\n\n\n1 ze\n d11 pl12:f2 pl16:f3\n2 d11 do:f2 do:f3\n 4u BLKGRAD\n\n d1 \n 50u UNBLKGRAD\n p16:gp1\n d16\n\n;-------------------------start 1H evolution\n\n 20u pl16:f3\n 4u cpd3:f3 ; 15N cpd\n (p29:sp13 ph11):f1\n d0\n (p30:sp14 ph13):f1\n 3u\n (p29:sp15 ph14):f1\n 4u do:f3\n\n ; purge residual magnetisation\n p16:gp1\n d16 pl2:f2\n (p3 ph1):f2\n 10u\n p16:gp1*0.71\n d16\n\n\n TAU\n\n\n;------------------------start second 13C HMQC element\n (p39:sp23 ph1):f1\n p16:gp2\n d16\n (center (p40:sp24 ph2):f1 (DELTA1 p3 ph12 d10 p3 ph15 DELTA1):f2 )\n DELTA2\n p16:gp2\n d16 pl12:f2\n 4u BLKGRAD\n go=2 ph31 cpd2:f2\n\n d11 do:f2 mc #0 to 2\n\tF2PH(ip15, id10)\n\tF1PH(rp15 & rd10 & ip14, id0)\n\n 4u BLKGRAD\n\nexit\n\n\nph1= 0\nph2= 1\nph11=0 2\nph12=0 0 2 2\nph13=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph14=0\nph15=0\nph31=0 2 2 0 2 0 0 2\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;pl16: f3 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p29: f1 channel - 90 degree shaped pulse for excitation (amide)\n; Pc9_4_90.1000 (90o) (2657 us at 700 MHz)\n;p30: f1 channel - 180 degree shaped pulse for refocussing (amide)\n; Reburp.1000 (1943 us at 700 MHz)\n;p39: f1 channel - 120 degree shaped pulse for excitation (methyl)\n; Pc9_4_120.1000 (120o) (1598 us at 700 MHz)\n;p40: f1 channel - 180 degree shaped pulse for refocussing (methyl)\n; Reburp.1000 (1259 us at 700 MHz)\n;sp13: f1 channel - shaped pulse 90 degree (amide)\n; (Pc9_4_90.1000 )\n;sp14: f1 channel - shaped pulse 180 degree (Reburp.1000) (amide)\n;sp23: f1 channel - shaped pulse 120 degree (methyl)\n; (Pc9_4_120.1000 )\n;sp24: f1 channel - shaped pulse 180 degree (Reburp.1000) (methyl)\n;sp25: f1 channel - shaped pulse 120 degree (methyl)\n; (Pc9_4_120.1000 )\n;cnst19: H(N) chemical shift (offset, in ppm) [8.2 ppm]\n;cnst20: H(methyl) chemical shift (offset, in ppm) [0.7 ppm]\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n\n;p16: homospoil\/gradient pulse [1 msec]\n;p22: f3 channel - 180 degree high power pulse\n;p28: f1 channel - trim pulse [1 msec]\n;d0 : incremented delay (4D)\n;d10: incremented delay (4D)\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d8 : mixing time\n;d11: delay for disk I\/O [45 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;inf1: 1\/SW(H)\n;inf2: 1\/SW(C) = DW(C)\n;in0: 1\/(SW(H)) = DW(C)\n;in10: 1\/(2 * SW(C)) = 0.5 * DW(C)\n;NS: 8 * n\n;DS: 16\n;td1: number of experiments in F1\n;td2: number of experiments in F2\n;FnMODE: States-TPPI (or States) in F1\n;FnMODE: States-TPPI (or States) in F2\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n;cpd3: decoupling according to sequence defined by cpdprg2\n;pcpd3: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 29%\n;gpz3: 23%\n;gpz4: 13%\n;gpz5: 43%\n;gpz6: 19%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SINE.50\n;gpnam3: SINE.100\n;gpnam4: SINE.100\n;gpnam5: SINE.50\n;gpnam6: SINE.100\n\n ;preprocessor-flags-start\n;LABEL_CN: for 15N decoupling during indirect 13C evolution periods\n;OFFRES_PRESAT: for off-resonance presaturation, set cnst21=o1(water)\n;NOE_SAT: for water saturation during NOE mixing time\n;F2_plane: for zero 13C phase evolution in F3\n;F3_plane: for zero 13C phase evolution in F2\n;F2_SINGLEDWELL: for single-dwell first-point delay in F2\n;F3_SINGLEDWELL: for single-dwell first-point delay in F3\n;TRIMPULSE: to apply trim-pulses in second 13C HMQC element, set p28\n;NUS: for non-uniform sampling (Topspin 3)\n ;preprocessor-flags-end\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"837e9c37131b8c76a7681b02fb4906ed8c192b3b","subject":"hsqcctetgpsp.cw ZZ filter default changed","message":"hsqcctetgpsp.cw ZZ filter default changed\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hsqcctetgpsp.cw","new_file":"hsqcctetgpsp.cw","new_contents":";hsqcctetgpsp.cw\n;avance-version (15\/02\/27)\n;HSQC\n;2D H-1\/X correlation via double inept transfer\n;phase sensitive using Echo\/Antiecho-TPPI gradient selection\n;with decoupling during acquisition\n;constant time version\n;using trim pulses in inept transfer\n;using shaped pulses for inversion on f2 - channel\n;\n;(G.W. Vuister & A. Bax, J. Magn. Reson. 98, 428-435 (1992))\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\"d4=1s\/(cnst2*4)\"\n\"d11=30m\"\n\"d12=20u\"\n\n\n\"d0=3u\"\n\"d20=d23-p16-d16-p14*1.5-4u-d12\"\n\n\"in0=inf1\/2\"\n\n\"in20=in0\"\n\n\"td1=tdmax(td1,d20*2,in20)\"\n\n\n\"DELTA1=d4-larger(p2,p8)\/2-p16-de-8u\"\n\"DELTA2=d4-larger(p2,p8)\/2-4u-p16-d16\"\n\"DELTA3=d23-d0-p14\/2-larger(p14,p22)-4u\"\n\"DELTA4=d4-larger(p2,p8)\/2-p1*2\/PI-4u-p16-d16\"\n\n\n\"spoff3=0\"\n\"spoff5=bf2*(cnst21\/1000000)-o2\"\n\"spoff13=0\"\n\n\n\"acqt0=0\"\nbaseopt_echo\n\n\n1 ze \n d11 pl12:f2 pl3:f3\n2 d1 do:f2\n\n 4u UNBLKGRAD\n\n (p1 ph1)\n 4u\n p16:gp4\n d16\n DELTA2 pl0:f2\n (center (p2 ph1) (p8:sp13 ph6):f2 )\n DELTA2 pl2:f2 \n p16:gp4\n d16\n#ifdef NOZZ1\n (p1 ph2) (p3 ph3):f2\n#else\n (p1 ph2)\n ; zz filter\n 4u\n p16:gp3*-0.8\n d16\n (p3 ph3):f2\n#endif \/*NOZZ1*\/\n ; t1 evolution\n d0\n (center (p2 ph5) (p14:sp5 ph1):f2 (p22 ph1):f3 )\n 4u\n DELTA3 pl0:f2\n (p14:sp3 ph4):f2\n d20\n p16:gp1*EA*-1\n d16 pl0:f2\n (p14:sp5 ph1):f2 \n 4u\n d12 pl2:f2\n\n#ifdef NOZZ2\n (ralign (p1 ph1) (p3 ph4):f2 )\n#else\n (p3 ph4):f2\n ; zz filter\n 4u\n p16:gp3\n d16\n (p1 ph1)\n#endif \/*NOZZ2*\/\n ; back-transfer\n 4u\n p16:gp5\n d16\n DELTA4 pl0:f2\n (center (p2 ph1) (p8:sp13 ph1):f2 )\n 4u\n p16:gp2\n DELTA1 pl12:f2\n 4u BLKGRAD\n go=2 ph31 cpd2:f2 \n d1 do:f2 mc #0 to 2 \n F1EA(calgrad(EA), caldel(d0, +in0) & caldel(d20, -in20) & calph(ph3, +180) & calph(ph6, +180) & calph(ph31, +180))\nexit \n \n\nph1=0\nph2=1\nph3=0 2\nph4=0 0 0 0 2 2 2 2\nph5=0 0 2 2\nph6=0\nph31=0 2 0 2 2 0 2 0\n\n\n;pl0 : 0W\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;sp3 : f2 channel - shaped pulse 180 degree (on resonance)\n;sp5 : f2 channel - shaped pulse 180 degree (off resonance)\n;sp13: f2 channel - shaped pulse 180 degree (adiabatic)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p14: f2 channel - 180 degree shaped pulse\n;p16: homospoil\/gradient pulse\n;p22: f3 channel - 180 degree high power pulse\n;p28: f1 channel - trim pulse [1 msec]\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d4 : 1\/(4J)XH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d20 : = d23\n;d23: d23 = T : 13.3 or 26.6 msec\n; 2T (constant time period) = n\/J(CC)\n;cnst2: = J(XH)\n;cnst21: CO chemical shift (offset, in ppm)\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;in20: = in0\n;nd0: 2\n;ns: 4 * n\n;ds: 32\n;td1: number of experiments\n;FnMODE: echo-antiecho\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 80%\n;gpz2: 30.1% for C-13\n;gpz3: 55% (zz filters)\n;gpz4: 13% (180 refocusing)\n;gpz5: 10% (180 refocusing)\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n\n\n\n\n;$Id: hsqcctetgpsp,v 1.8.2.1 2015\/03\/03 11:21:23 ber Exp $\n","old_contents":";hsqcctetgpsp\n;avance-version (15\/02\/27)\n;HSQC\n;2D H-1\/X correlation via double inept transfer\n;phase sensitive using Echo\/Antiecho-TPPI gradient selection\n;with decoupling during acquisition\n;constant time version\n;using trim pulses in inept transfer\n;using shaped pulses for inversion on f2 - channel\n;\n;(G.W. Vuister & A. Bax, J. Magn. Reson. 98, 428-435 (1992))\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\"d4=1s\/(cnst2*4)\"\n\"d11=30m\"\n\"d12=20u\"\n\n\n\"d0=3u\"\n\"d20=d23-p16-d16-p14*1.5-4u-d12\"\n\n\"in0=inf1\/2\"\n\n\"in20=in0\"\n\n\"td1=tdmax(td1,d20*2,in20)\"\n\n\n\"DELTA1=d4-larger(p2,p8)\/2-p16-de-8u\"\n\"DELTA2=d4-larger(p2,p8)\/2-4u-p16-d16\"\n\"DELTA3=d23-d0-p14\/2-larger(p14,p22)-4u\"\n\"DELTA4=d4-larger(p2,p8)\/2-p1*2\/PI-4u-p16-d16\"\n\n\n\"spoff3=0\"\n\"spoff5=bf2*(cnst21\/1000000)-o2\"\n\"spoff13=0\"\n\n\n\"acqt0=0\"\nbaseopt_echo\n\n\n1 ze \n d11 pl12:f2 pl3:f3\n2 d1 do:f2\n\n 4u UNBLKGRAD\n\n (p1 ph1)\n 4u\n p16:gp4\n d16\n DELTA2 pl0:f2\n (center (p2 ph1) (p8:sp13 ph6):f2 )\n DELTA2 pl2:f2 \n p16:gp4\n d16\n#ifdef ZZ1\n (p1 ph2)\n ; zz filter\n 4u\n p16:gp3*-0.8\n d16\n (p3 ph3):f2\n#else\n (p1 ph2) (p3 ph3):f2\n#endif \/*ZZ1*\/\n ; t1 evolution\n d0\n (center (p2 ph5) (p14:sp5 ph1):f2 (p22 ph1):f3 )\n 4u\n DELTA3 pl0:f2\n (p14:sp3 ph4):f2\n d20\n p16:gp1*EA*-1\n d16 pl0:f2\n (p14:sp5 ph1):f2 \n 4u\n d12 pl2:f2\n\n#ifdef ZZ2\n (p3 ph4):f2\n ; zz filter\n 4u\n p16:gp3\n d16\n (p1 ph1)\n#else\n (ralign (p1 ph1) (p3 ph4):f2 )\n#endif \/*ZZ2*\/\n ; back-transfer\n 4u\n p16:gp5\n d16\n DELTA4 pl0:f2\n (center (p2 ph1) (p8:sp13 ph1):f2 )\n 4u\n p16:gp2\n DELTA1 pl12:f2\n 4u BLKGRAD\n go=2 ph31 cpd2:f2 \n d1 do:f2 mc #0 to 2 \n F1EA(calgrad(EA), caldel(d0, +in0) & caldel(d20, -in20) & calph(ph3, +180) & calph(ph6, +180) & calph(ph31, +180))\nexit \n \n\nph1=0\nph2=1\nph3=0 2\nph4=0 0 0 0 2 2 2 2\nph5=0 0 2 2\nph6=0\nph31=0 2 0 2 2 0 2 0\n\n\n;pl0 : 0W\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;sp3 : f2 channel - shaped pulse 180 degree (on resonance)\n;sp5 : f2 channel - shaped pulse 180 degree (off resonance)\n;sp13: f2 channel - shaped pulse 180 degree (adiabatic)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p14: f2 channel - 180 degree shaped pulse\n;p16: homospoil\/gradient pulse\n;p22: f3 channel - 180 degree high power pulse\n;p28: f1 channel - trim pulse [1 msec]\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d4 : 1\/(4J)XH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d20 : = d23\n;d23: d23 = T : 13.3 or 26.6 msec\n; 2T (constant time period) = n\/J(CC)\n;cnst2: = J(XH)\n;cnst21: CO chemical shift (offset, in ppm)\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;in20: = in0\n;nd0: 2\n;ns: 4 * n\n;ds: 32\n;td1: number of experiments\n;FnMODE: echo-antiecho\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;use gradient ratio: gp 1 : gp 2\n; 80 : 20.1 for C-13\n; 80 : 8.1 for N-15\n\n;for z-only gradients:\n;gpz1: 80%\n;gpz2: 30.1% for C-13\n;gpz3: 35% (zz filters)\n;gpz4: 13% (180 refocusing)\n;gpz5: 10% (180 refocusing)\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n\n\n\n\n;$Id: hsqcctetgpsp,v 1.8.2.1 2015\/03\/03 11:21:23 ber Exp $\n","returncode":0,"stderr":"","license":"mit","lang":"Redcode"} {"commit":"e55f33e32ff72548f138799ae027667b345154e6","subject":"adding hsqcetgp.cw","message":"adding hsqcetgp.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hsqcetgp.cw","new_file":"hsqcetgp.cw","new_contents":";Explicit coding of acquisition with prior setting of receiver phase\n;Replaced trim pulse with ZZ period\n;\n;hsqcetgp\n;avance-version (07\/04\/04)\n;HSQC\n;2D H-1\/X correlation via double inept transfer\n;phase sensitive using Echo\/Antiecho-TPPI gradient selection\n;with decoupling during acquisition\n;using trim pulses in inept transfer\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d4=1s\/(cnst2*4)\"\n\"d11=30m\"\n\"d13=4u\"\n\n\n\"d0=3u\"\n\"in0=inf1\/2\"\n\n\"DELTA1=d4-p16-d16-4u-larger(p2,p8)*0.5\"\n\"DELTA2=2*d0+p2\"\n\"DELTA3=d16+0.6366*p1\"\n\n\n1 ze\n d11 pl1:f1 pl12:f2\n2 d11 do:f2\n\n d1\n 50u UNBLKGRAD\n 4u pl1:f1 pl2:f2\n \n ; begin HSQC\n (p1 ph1)\n 4u\n p16:gp1\n d16\n DELTA1\n (center (p2 ph2) (p8:sp13 ph1):f2 )\n DELTA1 \n p16:gp1\n d16 pl2:f2\n 4u\n (p1 ph2)\n\n ; zz filter\n 4u\n p16:gp2\n d16\n\n ; t1 evolution\n (p3 ph11):f2\n d0\n (p2 ph13)\n d0\n p16:gp3*EA\n d16\n (p4 ph4):f2\n p16:gp3*EA*-1\n d16\n DELTA2\n (p3 ph12):f2\n\n ; zz filter\n 4u\n p16:gp4\n d16\n\n ; back-transfer\n (p1 ph1)\n 4u\n p16:gp5\n d16\n DELTA1 pl0:f2\n (center (p2 ph1) (p8:sp13 ph1):f2 )\n 4u\n p16:gp6\n DELTA1 pl12:f2\n DELTA3 BLKGRAD\n go=2 ph31 cpd2:f2 \n d11 do:f2 mc #0 to 2 \n F1EA(calgrad(EA), caldel(d0, +in0) & calph(ph12, +180) & calph(ph31, +180))\n\n\n\nexit\n \n\nph1=0 \nph2=1\nph11=0 2\nph12=0 0 2 2\nph13=0 0 0 0 2 2 2 2\nph6=0\n;ph30=0\nph31=0 2 0 2 2 0 2 0\n \n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p19: second homospoil\/gradient pulse\n;p22: f3 channel - 180 degree high power pulse\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d4 : 1\/(4J)XH\n;d11: delay for disk I\/O [30 msec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(XH)\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;NS: 1 * n\n;DS: >= 16\n;td1: number of experiments\n;FnMODE: echo-antiecho\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;use gradient ratio:\tgp 1 : gp 2\n;\t\t\t 80 : 20.1 for C-13\n;\t\t\t 80 : 8.1 for N-15\n\n;for z-only gradients:\n;gpz1: 80%\n;gpz2: 20.1% for C-13, 8.1% for N-15\n;gpz3: 7%\n\n;use gradient files: \n;gpnam1: SINE.100\n;gpnam2: SINE.100\n;gpnam3: SINE.100\n\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with \n; option -DLABEL_CN (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n\n;$Id: hsqcetgp,v 1.4 2007\/04\/11 13:34:30 ber Exp $\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'hsqcetgp.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"c85ae9d133cddf88d144ffbe6f8c332f3b109ad3","subject":"adding b_hsqcf2et.cw","message":"adding b_hsqcf2et.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"b_hsqcf2et.cw","new_file":"b_hsqcf2et.cw","new_contents":";b_hsqcf2et.cw\n;1H,13C BEST-HSQC \n;gradient-selected (echo\/anti-echo)\n;evolution times adjusted for zero 1H and 13C phase correction (AQMOD digital)\n;with decoupling during acquisition\n;\n;modified Chris Waudby 15\/10\/16\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"d11=30m\"\n\"d12=20u\"\n\"d21=1s\/(cnst2*4)\"\n\n\"p4=2*p3\"\n\n\"in0=inf1\/2\"\n\"d0=3u\"\n\n\"DELTA=p3*0.6366+p17+d17-p40*0.5-d0\"\n\"DELTA1=d21-p17-d16-0.5*larger(p40,p4)-p39*cnst39\"\n\"DELTA2=d21-p17-d16-0.5*larger(p40,p4)-p39*cnst39\"\n\"DELTA3=d21-p17-d16-0.5*larger(p40,p4)-de-8u\"\n\"acqt0=de\"\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\n\n1 ze\n d11 pl12:f2\n2 d1 do:f2\n3 d12 pl2:f2\n 50u UNBLKGRAD\n\n ; purge equilibrium 13C\n (p3 ph1):f2\n 4u\n p16:gp5\n d16\n\n (p39:sp23 ph1):f1\n p17:gp1\n d16\n DELTA1\n ;(center (p40:sp24 ph1):f1 (p3 ph11 p4 ph12 p3 ph11):f2 ) ; composite 13C inversion\n (center (p40:sp24 ph1):f1 (p3*2 ph1):f2 )\n DELTA1\n p17:gp1\n d16\n (p39:sp23 ph2):f1\n\n ; zz purge\n p16:gp3\n 200u\n\n; ; t1 evolution\n (p3 ph3):f2\n p17:gp6*EA\n d17\n (p4 ph5):f2\n DELTA\n\n d0\n (p40:sp24 ph1):f1\n d0\n\n DELTA\n (p4 ph1):f2\n p17:gp6*EA\n d17\n (p3 ph4):f2\n\n; (p3 ph3):f2\n; d0\n; DELTA\n; (p4 ph5):f2\n; p17:gp6*EA\n; d16\n; (p3 ph4):f2\n\n ; zz purge\n p16:gp4\n 200u\n\n (p39:sp23 ph1):f1\n p17:gp2\n d16\n DELTA2\n (center (p40:sp24 ph1):f1 (p3*2 ph1):f2 )\n DELTA3\n p17:gp7\n d16\n 4u BLKGRAD\n 4u pl12:f2\n go=2 ph31 cpd2:f2\n d1 do:f2 mc #0 to 2\n F1EA(igrad EA, id0 & ip3*2 & ip31*2)\nexit\n\n\nph1=0\nph2=1\nph3=0 2\nph4=0 0 2 2\nph5=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph11=0\nph12=1\nph31=0 2 2 0 2 0 0 2\n\n\n;pl2 : f2 channel - power level for pulse (default)\n;pl12: f2 channel - power level for CPD\/BB decoupling (low power)\n;sp23: f1 channel - shaped pulse 90 degree\n; (Pc9_4_90.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p16: homospoil\/gradient pulse [1 msec]\n;p3: f2 channel - 90 degree high power pulse\n;p39: f1 channel - 90 degree shaped pulse for excitation\n; Pc9_4_90.1000 (90o) (3.0ms at 600.13 MHz)\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) = in0\/2-p3*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(2J)NH\n;cnst2: = J(CH) [125 Hz for methyls]\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_90.1000: 0.529\n;inf1: 1\/SW(C) = 2 * DW(C)\n;in0: 1\/ SW(C) = 2 * DW(C)\n;nd0: 1\n;NS: 4 * n\n;DS: 16\n;aq: <= 50 msec\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEC\n;cpd2: decoupling according to sequence defined by cpdprg2: garp4\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 11%\n;gpz2: 7%\n;gpz3: 9%\n;gpz4: 17%\n;gpz5: 13%\n;gpz6: 40%\n;gpz7: 27.1% (20.1% + gpz2)\n\n;use gradient files:\n;gpnam1: SINE.20\n;gpnam2: SINE.20\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n;gpnam6: SINE.20\n;gpnam7: SINE.20\n\n\n ;preprocessor-flags-start\n ;preprocessor-flags-end\n\n\n;Processing\n\n;PHC0(F1): 0\n;PHC1(F1): 0\n;FCOR(F1): 0.5\n\n\n\n;$Id: sfhmqcf3gpph,v 1.1.2.8 2009\/11\/18 11:19:58 ber Exp $\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'b_hsqcf2et.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"b33eba0c683a33ad64a12690a69af2eae0680b7f","subject":"creating and testing noesyhsqcfpf3gpphwg.3.cw","message":"creating and testing noesyhsqcfpf3gpphwg.3.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"noesyhsqcfpf3gpphwg.3.cw","new_file":"noesyhsqcfpf3gpphwg.3.cw","new_contents":";NOESY-15N HSQC (derived from hsqcfpf3gpphwg.3.2.jk)\n; incorporating flip-back during mixing time using radiation damping\n; set d21 = radiation damping period (10-50 ms)\n; 45\/180 phase correction in t1\n;For 15N-labelled samples only (no 13C decoupling)\n;With water flipback\n;\n;$CLASS=HighRes\n;$DIM=3D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n \n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\"d11=30m\"\n\"d12=20u\"\n;\"d13=4u\"\n\"d26=1s\/(cnst4*4)\"\n\n\n\"in0=inf1\/2\"\n\"in10=inf2\/4\"\n\n\"DELTA1=d26-p16-d16-4u\"\n\"DELTA2=d26-p19-d16-p11-d12-4u\"\n\"DELTA3=d26-p19-d16-p11-d12-8u-de+0.63662*p1\"\n\n\"TAU=d8-p16-d16-p11-20u\"\n\n\n\"d0=in0\/2-0.6366*p1\"\n# ifdef N_SINGLEDWELL\n \"d10=in10-0.5*(10u+p1+0.63662*p21)\"\n# else\n \"d10=in10\/2-0.5*(10u+p1+0.63662*p21)\"\n# endif \/*N_SINGLEDWELL*\/\n\n\"acqt0=0\"\n\naqseq 321\n\n\n1 ze \n d11 pl16:f3\n2 d11 do:f3\n\n d1\n\n3 d12 pl1:f1 pl3:f3\n 50u UNBLKGRAD\n\n ;(p21 ph1):f3\n ;4u\n ;p16:gp0\n ;d16\n ;(p21 ph2):f3\n ;4u\n ;p16:gp0*0.7\n ;d16*2\n\n# ifndef NH_PLANE\n ; 1H evolution\n 10u pl1:f1\n\n ; half-dwell = 1.2*p1+p22+8u+2*d0\n ; => d0 = in1\/2 - 0.6366*p1 - p21 - 4u\n \"d20=d0-p21-4u\"\n if \"d20 < 4u\"\n {\n (p1 ph10):f1\n d0\n d0\n (p1 ph11):f1\n }\n else\n {\n (p1 ph10):f1\n d20 gron1\n 4u groff\n (p22 ph5):f3\n d20 gron1*-1\n 4u groff\n (p1 ph11):f1\n }\n ; NOESY mixing period\n \"TAU=d8*0.5-d21*0.5-p16*1.5-d16*0.5-4u\"\n p16:gp2\n TAU gron3\n 4u groff\n TAU gron3*-1\n 4u groff\n p16:gp2*-1\n\n d21 ; radiation damping time [10 ms]\n\n p16:gp4\n d16\n;goto 999\n\n# endif \/*NH_PLANE*\/\n \n\n (p1 ph1)\n 4u\n p16:gp5\n d16\n DELTA1\n (center (p2 ph2) (p22 ph6):f3 )\n DELTA1\n 4u\n p16:gp5\n d16\n (p1 ph2) \n\n 4u pl0:f1\n (p11:sp1 ph8:r):f1\t; flipdown(x), -y -> -z\n 4u\n p16:gp6\n d16 pl1:f1\n\n# ifdef HH_PLANE\n\n (p21 ph3):f3\n 2u\n (p21 ph4):f3\n 2u\n (p2 ph5):f1\n\n# else\n\n (p21 ph3):f3\n 2u\n d10 gron9\n d10 gron9*-1\n 8u groff\n (p2 ph5):f1\n 2u\n d10 gron9\n d10 gron9*-1\n 8u groff\n (p21 ph4):f3\n\n# endif \/*HH_PLANE*\/\n\n 4u\n p16:gp8\n d16 pl0:f1\n (p11:sp1 ph7:r):f1\t; flipdown(-x), z -> y\n 4u\n 4u pl1:f1\n\n (p1 ph1)\n 4u\n p19:gp7\n d16 pl0:f1\n DELTA2\n (p11:sp1 ph7:r):f1\t; flipdown(-x), z -> y\n d12 pl1:f1\n (center (p2 ph1) (p22 ph1):f3 )\n d12 pl0:f1\n (p11:sp11 ph9:r):f1\t; flipback(-x), -y -> z\n 4u\n p19:gp7\n999 d16 pl16:f3\n DELTA3\n 4u BLKGRAD\n\n go=2 ph31 cpd3:f3\n d11 do:f3 mc #0 to 2 \n\tF1PH(rp3 & rp6 & rd10 & ip11 & ip21, id0)\n\tF2PH(ip3 & ip6, id10)\nexit \n \n\nph1=0\nph2=1\nph6=0\nph7=2\nph8=0\nph9=2\n\n# ifndef NH_PLANE\n\nph3=0 2\nph4=0 0 0 0 2 2 2 2\nph5=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph10=(8) 1 1 5 5\nph11=0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\n 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2\nph20=2 2 0 0\nph21=2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2\n 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\nph31=0 2 2 0 2 0 0 2 0 2 2 0 2 0 0 2\n 2 0 0 2 0 2 2 0 2 0 0 2 0 2 2 0\n\n# else\n\nph3=0 2\nph4=0 0 2 2\nph5=0 0 0 0 2 2 2 2\nph31=0 2 2 0\n\n# endif \/*NH_PLANE*\/\n\n\n;pl0 : 120dB\n;pl1 : f1 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl16: f3 channel - power level for CPD\/BB decoupling\n;sp1: f1 channel - shaped pulse 90 degree (flip-down)\n;sp11: f1 channel - shaped pulse 90 degree (flip-back)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p11: f1 channel - 90 degree shaped pulse\n;p16: homospoil\/gradient pulse\n;p19: second homospoil\/gradient pulse\n;p21: f3 channel - 90 degree high power pulse\n;p22: f3 channel - 180 degree high power pulse\n;d10 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d8 : mixing time\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21: radiation damping delay [10 msec]\n;d26 : 1\/(4J)NH\n;cnst4: = J(NH)\n;inf1: 1\/SW(H) = 4 * DW(H)\n;inf2: 1\/SW(N) = 4 * DW(N)\n;in0: 1\/(2 * SW(H)) = DW(H)\n;in10: 1\/(2 * SW(N)) = DW(N)\n;nd0: 4\n;nd10: 4\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments in F1\n;td2: number of experiments in F2\n;FnMODE: States-TPPI, TPPI, States or QSEQ in F1\n;FnMODE: States-TPPI, TPPI, States or QSEQ in F2\n;cpd3: decoupling according to sequence defined by cpdprg3\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz9: 1-2%\n;gpz0: 47%\n;gpz1: 2%\n;gpz2: 29%\n;gpz3: 2%\n;gpz4: 35%\n;gpz5: 7%\n;gpz6: 17%\n;gpz7: 53%\n;gpz8: 13%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n;gpnam6: SMSQ10.100\n\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'noesyhsqcfpf3gpphwg.3.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"22b799b8249605104aa3f0e986df291b422fd6be","subject":"create simple HSQC with presat","message":"create simple HSQC with presat\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hsqcphpr.cw","new_file":"hsqcphpr.cw","new_contents":";hsqcph.cw\n;avance-version (07\/04\/04)\n;HSQC\n;2D H-1\/X correlation via double inept transfer\n;phase sensitive\n;with decoupling during acquisition\n;\n;G. Bodenhausen & D.J. Ruben, Chem. Phys. Lett. 69, 185 (1980)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"d2=p2\"\n\"p4=p3*2\"\n\"d4=1s\/(cnst2*4)\"\n\"d11=30m\"\n\n\"DELTA1=d4-p16-d16-4u-0.5*larger(p2,p4)-0.6366*p1\"\n\"DELTA2=d4-p16-d16-8u-0.5*larger(p2,p4)-de\"\n\n\"in0=inf1\/2\"\n\"d0=in0\/2-p1-p3*0.6366\"\n\n\"acqt0=de\"\nbaseopt_echo\n\n1 ze \n d11 pl1:f1 pl12:f2\n2 d11 do:f2\n 4u BLKGRAD\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n# endif \/*OFFRES_PRESAT*\/\n 20u pl9:f1\n d1 cw:f1 ph29\n 4u do:f1\n 20u pl1:f1 pl2:f2\n 30u fq=0:f1\n 50u UNBLKGRAD\n\n (p3 ph1):f2 ; crush eq'm magnetisation\n 20u\n p16:gp1\n d16\n\n (p1 ph1)\n 4u\n p16:gp2\n d16\n DELTA1\n (center (p2 ph2) (p4 ph9):f2 )\n DELTA1\n 4u\n p16:gp2\n d16\n (p1 ph3) \n\n#ifdef CALIB_F2\n;crusher\n 50u UNBLKGRAD\n p16:gp0*0.9\n d16\n\n 4u pl20:f2\n (p20 ph1):f2\n p16:gp0\n d16 pl2:f2\n#endif\n\n (p3 ph6):f2\n d0\n (p2 ph8) ; central 1H refocusing\n d0\n (p3 ph7):f2\n\n (p1 ph4) \n 4u\n p16:gp3\n d16\n DELTA1\n (center (p2 ph2) (p4 ph5):f2 )\n DELTA2\n 4u pl12:f2\n p16:gp3\n d16 \n 4u BLKGRAD\n\n go=2 ph31 cpd2:f2 \n d11 do:f2 mc #0 to 2 F1PH(ip6 & ip9, id0)\n\nexit \n \n\nph1=0\nph2=0\nph3=1\nph4=1\nph5=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph6=0 2\nph7=0 0 0 0 2 2 2 2\nph8=0 0 2 2\nph9=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph29=0\nph31=0 2 0 2 2 0 2 0\n\n\n\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d4 : 1\/(4J)XH\n;d11: delay for disk I\/O [30 msec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(XH)\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'hsqcphpr.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"6338eb01f3227a2e04a736caf0358114537b647f","subject":"adding hmqcgpphpr_zqdqT2.cw","message":"adding hmqcgpphpr_zqdqT2.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hmqcgpphpr_zqdqT2.cw","new_file":"hmqcgpphpr_zqdqT2.cw","new_contents":";methyl ZQ and DQ T2 measurement using HMQC with multiplet filter\n;Chris Waudby, July 2020\n;\n;set td2 = 6 * desired td (3 step cycle for ZQ\/DQ selection + 2 step cycle for multiplet suppression)\n;\n;avance-version (07\/04\/04)\n;HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;A. Bax, R.H. Griffey & B.L. Hawkins, J. Magn. Reson. 55, 301 (1983)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d3=1s\/(cnst2*8)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf2\"\n\"d0=in0\/2-2*0.63662*p3\"\n\n; loop counter for ZQ\/DQ and E\/AE blocks\n\"l1 = 0\"\n\n\"acqt0=0\"\nbaseopt_echo\n\naqseq 321\n\n1 ze \n d11 pl12:f2\n2 d11 do:f2\n 4u BLKGRAD\n\n ; relaxation period, with off-res presat\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n d1 cw:f1 ph29\n d13 do:f1\n d12 pl1:f1 pl2:f2\n 30u fq=0:f1\n 50u UNBLKGRAD\n\n (p3 ph1):f2 ; crush eq'm 13C magnetisation\n d13\n p16:gp1\n d16\n\n ; start main sequence\n (p1 ph1):f1 ; INEPT\n \"DELTA1 = d2 - p16 - d16 - p1*0.6366\"\n DELTA1\n\n if \"l1 % 4 == 0\"\n {\n (p3 ph11):f2\n \"DELTA = d3 - p3\"\n DELTA\n (p3*2 ph1):f2\n \"DELTA = vd*0.5 + d0*0.5 - p3 - p1*2 - p19 - d16\"\n DELTA\n p19:gp2\n d16\n (p1 ph2):f1\n (p2 ph1):f1\n (p1 ph2):f1\n \"DELTA = d3 + d0*0.5 - p3 - p1*2\"\n DELTA\n (p3*2 ph1):f2\n p19:gp2\n d16\n \"DELTA = vd*0.5 - p3 - p19 - d16\"\n DELTA\n (p3 ph1):f2\n }\n\n if \"l1 % 4 == 1\"\n {\n (p3 ph11):f2\n (p3*2 ph1):f2\n \"DELTA = d3 - p3 + vd*0.5 + d0*0.5 - p3 - p1*2 - p19 - d16\"\n DELTA\n p19:gp2\n d16\n (p1 ph2):f1\n (p2 ph1):f1\n (p1 ph2):f1\n \"DELTA = d0*0.5 - p1*2\"\n DELTA\n (p3*2 ph1):f2\n p19:gp2\n d16\n \"DELTA = d3 - p3 + vd*0.5 - p3 - p19 - d16\"\n DELTA\n (p3 ph1):f2\n }\n\n if \"l1 % 4 == 2\"\n {\n (p3 ph11):f2\n \"DELTA = vd*0.5 - p3 - p19 - d16\"\n DELTA\n p19:gp2\n d16\n (p3*2 ph1):f2\n \"DELTA = d3 + d0*0.5 - p3 - p1*2\"\n DELTA\n (p1 ph2):f1\n (p2 ph1):f1\n (p1 ph2):f1\n p19:gp2\n d16\n \"DELTA = vd*0.5 + d0*0.5 - p3 - p1*2 - p19 - d16\"\n DELTA\n (p3*2 ph1):f2\n \"DELTA = d3 - p3\"\n DELTA\n (p3 ph1):f2\n }\n\n if \"l1 % 4 == 3\"\n {\n (p3 ph11):f2\n \"DELTA = vd*0.5 - p3 - p19 - d16 + d3 - p3\"\n DELTA\n p19:gp2\n d16\n (p3*2 ph1):f2\n \"DELTA = d0*0.5 - p1*2\"\n DELTA\n (p1 ph2):f1\n (p2 ph1):f1\n (p1 ph2):f1\n p19:gp2\n d16\n \"DELTA = vd*0.5 + d0*0.5 - p3 - p1*2 - p19 - d16 + d3 - p3\"\n DELTA\n (p3*2 ph1):f2\n (p3 ph1):f2\n }\n\n ; back-transfer\n \"DELTA2 = d2 - d12 - 4u\"\n DELTA2\n d12 pl12:f2\n 4u BLKGRAD\n\n ; acquisition\n go=2 ph31 cpd2:f2 \n\n d11 do:f2 mc #0 to 2\n F2I(ip11, 3, iu1, 2)\n F2EA(iu1, id0)\n F1QF(ivd)\n\n 4u BLKGRAD\nexit \n \n\nph1= 0 \nph2= 1 \nph11= (3) 0\nph29=0\nph31=0\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p19: gradient pulse [300 usec]\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d3 : 1\/(8J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;l0: number of repeats for entire experiment\n;NS: 1 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 7%\n;gpz3: -40%\n;gpz4: 29%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.32\n;gpnam4: SMSQ10.32\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'hmqcgpphpr_zqdqT2.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"18d8a44c0d56655fd87b4dc1af4a375838d7ad2c","subject":"creating hmqcgpphpr_MQT2.cw","message":"creating hmqcgpphpr_MQT2.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hmqcgpphpr_MQT2.cw","new_file":"hmqcgpphpr_MQT2.cw","new_contents":"; Measurement of methyl MQ relaxation\n; using purge element to suppress outer lines\n;\n; Jun 2013: added option for Ernst angle excitation\n;\n; Apr 2013: modified to use half-dwell first-point delay by default\n;\t Added option for off-res presat\n;\n; Option for first row\n;\n; Removal of 13C equilibrium magnetisation (for methyl TROSY)\n; Addition of clean-up gradient-pair\n; Delays adjusted for zero first-order phase correction\n; With options for 15N decoupling and 90,-180 or 180,-360 phase corr.\n;\n;hmqcphpr\n;avance-version (07\/04\/04)\n;HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;A. Bax, R.H. Griffey & B.L. Hawkins, J. Magn. Reson. 55, 301 (1983)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\ndefine delay XI1\ndefine delay XI2\ndefine delay vdMin\n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"DELTA1=d2-0.6366*p1-p3\"\n\"DELTA2=d2-d12-4u\"\n\"XI1=d2\/4-p17-d17-larger(p2,p4)\"\n\"XI2=d2\/4-p17-d17-p3-larger(p2,p4)\"\n\"vdMin=4*p19+4*d17+4*p3\"\n\n\"in0=inf2\"\n\"d0=in0\/2\"\n\n\"acqt0=0\"\nbaseopt_echo\naqseq 312\n\n\n1 ze \n vdMin\n d11 pl12:f2\n2 d11 do:f2\n 4u BLKGRAD\n\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n# endif \/*OFFRES_PRESAT*\/\n\n ; recycle delay - calculate new delays for relaxation in this time\n d12 pl9:f1\n d1 cw:f1 ph29\n \"d20=vd-p3-p19-d17\"\n \"d21=vd-p3\"\n d13 do:f1\n d12 pl1:f1 pl2:f2\n 30u fq=0:f1\n 50u UNBLKGRAD\n\n ; crush eq'm 13C magnetisation\n (p3 ph1):f2 \n d13\n p16:gp0\n d16\n\n (p1 ph1):f1\n ;\"DELTA1=d2-0.6366*p1-p3\"\n DELTA1\n ;p16:gp2\n ;d16\n\n (p3 ph11):f2\n\n ;begin purge element\n ;\"XI1=d2\/4-p17-d17-larger(p2,p4)\"\n XI1\n p17:gp1\n d17\n (center (p2 ph1):f1 (p4 ph1):f2 )\n p17:gp1\n d17\n ;\"XI2=d2\/4-p17-d17-p3-larger(p2,p4)\"\n XI2\n (p3 ph12):f2\n\n ;begin relaxation\/t1 evolution\n ;\"d20=vd-p3-p19-d17\"\n d20\n p19:gp2\n d17\n (p4 ph1):f2\n ;\"d21=vd-p3\"\n d21\n (center (p2 ph1):f1 (d0):f2 )\n d20\n p19:gp2\n d17\n (p4 ph1):f2\n d21\n (p2 ph13):f1 (p3 ph14):f2\n\n ;back-transfer\n ;\"DELTA2=d2-d12-4u\"\n DELTA2\n d12 pl12:f2\n 4u BLKGRAD\n\n go=2 ph31 cpd2:f2 \n d11 do:f2 mc #0 to 2\n F1QF(ivd)\n F2PH(ip14, id0)\n 4u BLKGRAD\nexit \n \n\nph1= 0 \nph11=0 2\nph12=1 1 3 3\nph13=0 0 0 0 2 2 2 2\nph14=0\nph31=0 2\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p17: gradient pulse [300 usec]\n;p19: gradient pulse [200 usec]\n;p22 : f3 channel - 180 degree high power pulse\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery [200 usec]\n;d17: short delay for gradient recovery [100 usec]\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;nd1: 1\n;NS: 8 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz0: -40%\n;gpz1: 31%\n;gpz2: 11%\n\n;use gradient files:\n;gpnam0: SMSQ10.100\n;gpnam1: SMSQ10.32\n;gpnam2: SINE.20\n\n ;preprocessor-flags-start\n;OFFRES_PRESAT: for off-resonance presaturation, set cnst21=o1(water)\n;\t option -DOFFRES_PRESAT (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'hmqcgpphpr_MQT2.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"3a1d2307ac12653167ad251e60f2478228a40884","subject":"sfhmqcf2gpph_1HT2.cw created","message":"sfhmqcf2gpph_1HT2.cw created\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"sfhmqcf2gpph_1HT2.cw","new_file":"sfhmqcf2gpph_1HT2.cw","new_contents":";sfhmqcf2gpph.nuws.cw\n;1H,13C SOFAST HMQC\n;switch on NUWS with -DNUWS\n;option for first-increment only with -DONE_D \n;with apodisation-weighted sampling\n;with exorcycle on 1H 180\n;phase sensitive\n;with decoupling during acquisition\n;\n;set sampling schedule via vclist:\n; total number of scans = ns * c\n; add one to first point of vclist to allow for dummy scans\n;\n;modified Chris Waudby 10\/10\/16\n;\n;P.Schanda and B. Brutscher, J. Am. Chem. Soc. 127, 8014 (2005)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n#ifdef NUWS\ndefine loopcounter dsFlag\n; dsFlag starts as 1, will be set to zero after first set of dummy scans is completed\n\"dsFlag=1\"\n#endif \/* NUWS *\/\n\n\"d11=30m\"\n\"d12=20u\"\n\"d21=1s\/(cnst2*2)\"\n\n\n\"in0=inf2\"\n\"d0=in0\/2-p3*4\/3.1415\"\n\n\n\"DELTA=d21-p16-d16\"\n\"DELTA4=d16-4u-de\"\n\"acqt0=de\"\n\ndefine delay vdmin\n\"vdmin=4*larger(p3+0.5*p40,p3+cnst39*p39)\"\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\naqseq 312\n\n\n1 ze\n vdmin\n d11 pl12:f2\n2 d1 do:f2\n \"DELTA1=0.25*vd-p3-cnst39*p39\"\n \"DELTA2=0.25*vd-p3-0.5*p40\"\n \"DELTA3=0.25*vd-p3\"\n d12 pl2:f2\n 50u UNBLKGRAD\n\n ; purge equilibrium 13C\n (p3 ph1):f2\n 4u\n p16:gp2\n d16\n\n (p39:sp23 ph1):f1\n DELTA1\n (p4 ph1):f2\n DELTA2\n (p40:sp24 ph13):f1\n DELTA2\n (p4 ph1):f2\n DELTA3\n\n p16:gp1\n d16\n\n#ifdef ONE_D\n (center (p40:sp24 ph14):f1 (DELTA p3 ph11 0.1u p3 ph12 DELTA):f2 )\n#else\n (center (p40:sp24 ph14):f1 (DELTA p3 ph11 d0 p3 ph12 DELTA):f2 )\n#endif \/* ONE_D *\/\n\n p16:gp1\n DELTA4 pl12:f2\n 4u BLKGRAD\n go=2 ph31 cpd2:f2\n\n#ifdef NUWS\n if \"dsFlag==0\" goto 10\n zd\n \"dsFlag=0\"\n goto 2\n10 4u\n\n ; repeat acquisition block according to schedule in vclist\n lo to 2 times c\n 30u ivc\n#endif \/* NUWS *\/\n\n d1 do:f2 mc #0 to 2\n F1QF(ivd)\n F2PH(ip3, id0)\nexit\n\n\nph1= 0\nph11=0 2\nph12=0 0 2 2\nph13=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph14=0\nph31=0 2 2 0 2 0 0 2\n\n\n;pl2 : f2 channel - power level for pulse (default)\n;pl12: f2 channel - power level for CPD\/BB decoupling (low power)\n;sp23: f1 channel - shaped pulse 120 degree\n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p16: homospoil\/gradient pulse [1 msec]\n;p3: f2 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n; (or Q5.1000 (90o) (2.0ms at 600.13 MHz) )\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) = in0\/2-p3*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(2J)NH\n;cnst2: = J(CH) [125 Hz for methyls]\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n; Q5.1000: -0.07\n;inf1: 1\/SW(C) = 2 * DW(C)\n;in0: 1\/ SW(C) = 2 * DW(C)\n;nd0: 1\n;NS: 4 * n\n;DS: 16\n;aq: <= 50 msec\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEC\n;cpd2: decoupling according to sequence defined by cpdprg2: garp4\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;use gradient ratio:\tgp 1 : gp 2\n;\t\t\t 11 : 7\n\n\n;for z-only gradients:\n;gpz1: 11%\n;gpz2: 7%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n ;preprocessor-flags-start\n ;preprocessor-flags-end\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n;$Id: sfhmqcf3gpph,v 1.1.2.8 2009\/11\/18 11:19:58 ber Exp $\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'sfhmqcf2gpph_1HT2.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"56ae3688856d99944b6f140bf62e4e069f9ac61c","subject":"adding hmqcet.cw (untested)","message":"adding hmqcet.cw (untested)\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hmqcet.cw","new_file":"hmqcet.cw","new_contents":";hmqcet.cw\n;1H,13C HMQC\n;phase sensitive using Echo\/Anti-Echo (Hurd & John 1991)\n; Modern Instrumental Analysis, edited by Satinder Ahuja, Neil Jespersen, p286\n;with decoupling during acquisition\n;\n;modified Chris Waudby 25\/11\/18\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\"d11=30m\"\n\"d12=20u\"\n\"d21=1s\/(cnst2*2)\"\n\"p2=p1*2\"\n\n\"in0=inf1\/2\"\n\n\"d0=3u\"\n\n\"DELTA=p3*0.6366+p17+d17-p1-d0\"\n\"DELTA1=d21-p1*0.6366\"\n\"DELTA2=d21-p17-d16-4u\"\n\"acqt0=0\"\n\n\n1 ze\n d11 pl12:f2\n2 d1 do:f2\n d12 pl1:f1 pl2:f2\n 50u UNBLKGRAD\n\n ; purge equilibrium 13C\n (p3 ph1):f2\n 4u\n p16:gp3\n d16\n\n (p1 ph1):f1\n DELTA1\n\n (p3 ph3):f2\n p17:gp1\n d17\n (p4 ph2):f2\n DELTA\n\n d0\n (p2 ph1):f1\n d0\n\n DELTA\n (p4 ph1):f2\n p17:gp1\n d17\n (p3 ph4):f2\n\n DELTA2\n p17:gp2*EA\n d16 pl12:f2\n 4u BLKGRAD\n\n go=2 ph31 cpd2:f2\n d1 do:f2 mc #0 to 2\n F1EA(igrad EA, id0 & ip3*2 & ip31*2)\nexit\n\n\nph1=0\nph2=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph3=0 2\nph4=0 0 2 2\nph31=0 2 2 0 2 0 0 2\n\n\n;pl2 : f2 channel - power level for pulse (default)\n;pl12: f2 channel - power level for CPD\/BB decoupling (low power)\n;p16: homospoil\/gradient pulse [1 msec]\n;p1: f1 channel - 90 degree high power pulse\n;p3: f2 channel - 90 degree high power pulse\n;d0 : incremented delay (2D) = in0\/2-p3*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(2J)NH\n;cnst2: = J(CH) [125 Hz for methyls]\n;inf1: 1\/SW(C) = 2 * DW(C)\n;in0: 1\/ SW(C) = 2 * DW(C)\n;nd0: 1\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: Echo-AntoEcho\n;cpd2: decoupling according to sequence defined by cpdprg2: garp4\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;use gradient ratio:\tgp 1 : gp 2\n;\t\t\t 40 : 20.1\n\n\n;for z-only gradients:\n;gpz1: 40%\n;gpz2: 20.1%\n;gpz3: 31%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'hmqcet.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"666c9ac1d54a958a89f46d6c760fb341a3130d72","subject":"creating sfhzdqc experiment","message":"creating sfhzdqc experiment\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"sfhzdqcf3.cw","new_file":"sfhzdqcf3.cw","new_contents":";Added option for off-resonance presat (e.g. to suppress urea signal), 21\/6\/15\n;\n;With option for 1D (first row)\n;\n;sfhmqcf3gpph\n;avance-version (09\/11\/18)\n;SOFAST HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;P.Schanda and B. Brutscher, J. Am. Chem. Soc. 127, 8014 (2005)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d21=1s\/(cnst4*2)\"\n\n\n\"in0=inf1\"\n\n# ifdef ONE_D\n\"d0=6u\"\n#else\n\"d0=in0\/2-p21*4\/3.1415\"\n# endif \/*ONE_D*\/\n\n\n\"DELTA1=d21-p16-d16-p39*cnst39\"\n\"DELTA2=p39*cnst39-de-4u\"\n\"DELTA3=DELTA1-p40*0.5\"\n\"acqt0=de\"\n\n\n# ifdef OFFRES_PRESAT\n \"TAU=d1-10m-60u-d12*2-d13\"\n# else\n \"TAU=d1-10m\"\n# endif \/*OFFRES_PRESAT*\/\n\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\n\n\"l2=td2\/2\" ; number of complex points\n;\"nbl=2\"\n\naqseq 312\n\n\n\n1 ze \n d11 pl26:f3\n2 10m do:f3\n\n# ifdef OFFRES_PRESAT\n\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n TAU cw:f1 ph29\n d13 do:f1\n d12 pl1:f1\n 30u fq=0:f1\n\n# else\n\n TAU\n\n# endif \/*OFFRES_PRESAT*\/\n\n3 d12 pl3:f3\n 50u UNBLKGRAD\n\n p16:gp2\n d16\n\n (p39:sp23 ph1):f1\n p16:gp1\n d16\n\n if \"l0 %2 == 1\"\n {\n (lalign (DELTA3 p40:sp24 ph2) (DELTA1 p21 ph3 d0 p21 ph4 DELTA1):f3 )\n }\n else\n {\n (ralign (p40:sp24 ph2 DELTA3 ) (DELTA1 p21 ph3 d0 p21 ph4 DELTA1):f3 )\n }\n\n (center (p40:sp24 ph2):f1 (DELTA1 p21 ph3 d0 p21 ph4 DELTA1):f3 )\n\n DELTA2\n p16:gp1\n d16 pl26:f3\n 4u BLKGRAD\n\n; go=2 ph31 cpd3:f3 \n; 10m do:f3 mc #0 to 2 \n; F1PH(ip3, id0)\n\n gosc ph31 cpd3:f3\n 30u do:f3\n ; collect half of phase cycle\n ;lo to 2 times 2\n\n ; store data and move to next buffer\n 30u st\n lo to 3 times nbl\n\n 30u\n lo to 4 times ns\n\n ; save buffer contents to disk\n d11 wr #0 if #0\n 30u zd\n\n ; inner loop (echo\/anti-echo)\n 30u iu0\n lo to 5 times 2\n\n ; outer loop (d0)\n 30u id0\n lo to 6 times l2\n\n\nexit \n \n\nph1=0 \nph2=0 \nph3=0 2\nph4=0 0 2 2 \nph29=0\nph31=0 2 2 0\n\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB decoupling (low power)\n;sp13: f2 channel - shaped pulse 180 degree (adiabatic)\n;sp23: f1 channel - shaped pulse 120 degree \n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n; (or Q5.1000 (90o) (2.0ms at 600.13 MHz) )\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) = in0\/2-p21*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(2J)NH\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n; Q5.1000: -0.07\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/ SW(N) = 2 * DW(N)\n;nd0: 1\n;NS: 2 * n\n;DS: 16\n;aq: <= 50 msec\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEC\n;cpd3: decoupling according to sequence defined by cpdprg3: garp4.p62\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n; use pulse of >= 350 usec\n\n\n;use gradient ratio:\tgp 1 : gp 2\n;\t\t\t 11 : 7\n\n\n;for z-only gradients:\n;gpz1: 11%\n;gpz2: 7%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n;$Id: sfhmqcf3gpph,v 1.1.2.8 2009\/11\/18 11:19:58 ber Exp $\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'sfhzdqcf3.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"d99255cf9ae41e0be076a24e1ea98ba73dc60c56","subject":"adding dipsihsqcf3gpsi3d.cw","message":"adding dipsihsqcf3gpsi3d.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"dipsihsqcf3gpsi3d.cw","new_file":"dipsihsqcf3gpsi3d.cw","new_contents":";Recoded 1H indirect shift evolution to allow for wide SW without 180deg pulse\n;15N coherence-order-selection gradient implemented as bipolar pair\n;Delays adjusted for zero first-order phase correction\n;\n;dipsihsqcf3gpsi3d\n;avance-version (07\/04\/04)\n;TOCSY-HSQC\n;3D sequence with\n; homonuclear Hartman-Hahn transfer using DIPSI2 sequence\n; for mixing\n; H-1\/X correlation via double inept transfer\n; using sensitivity improvement\n;phase sensitive (t1)\n;phase sensitive using Echo\/Antiecho-TPPI gradient selection (t2)\n;using trim pulses in inept transfer\n;using f3 - channel\n;(use parameterset DIPSIHSQCF3GPSI3D)\n;\n;A.G. Palmer III, J. Cavanagh, P.E. Wright & M. Rance, J. Magn.\n; Reson. 93, 151-170 (1991)\n;L.E. Kay, P. Keifer & T. Saarinen, J. Am. Chem. Soc. 114,\n; 10663-5 (1992)\n;J. Schleucher, M. Schwendinger, M. Sattler, P. Schmidt, O. Schedletzky,\n; S.J. Glaser, O.W. Sorensen & C. Griesinger, J. Biomol. NMR 4,\n; 301-306 (1994)\n;\n;$CLASS=HighRes\n;$DIM=3D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d26=1s\/(cnst4*4)\"\n\n\n\n\"in0=inf1\"\n\"in10=inf2\/2\"\n\n# ifdef RESUME\n \"d0=in0\/2-1.27324*p1+l31*in0\"\n# else\n \"d0=in0\/2-1.27324*p1\"\n# endif \/*RESUME*\/\n\n\"d10=3u\"\n\n\"DELTA1=d13+p16+d16+4u+de-0.63662*p1\"\n\n# ifdef LABEL_CN\n \"DELTA=d10*2+larger(p2,p14)-4u\"\n# else\n \"DELTA=d10*2+p2-4u\"\n# endif \/*LABEL_CN*\/\n\n\n\"FACTOR1=(d9\/(p6*115.112))\/2+0.5\"\n\"l1=FACTOR1*2\"\n\n\naqseq 321\n\n\n1 ze\n d11 pl16:f3\n2 d11 do:f3\n3 d12 pl9:f1\n d1 cw:f1 ph29\n 4u do:f1\n d12 pl1:f1 pl3:f3\n\n# ifdef LABEL_CN\n \n d12 pl0:f2\n\n if \"d0 < p14\" goto 4\n 10u\n (center (p1 ph8 d0 p1 ph10):f1 (p14:sp3 ph1):f2 (p22 ph1):f3 )\n goto 6\n\n4 10u\n if \"d0 < p22\" goto 5\n (center (p1 ph8 d0 p1 ph10):f1 (p22 ph1):f3 )\n goto 6\n\n5 (p1 ph8 d0 p1 ph10):f1\n\n# else\n \n d12\n 10u\n if \"d0 < p22\"\n {\n (p1 ph8 d0 p1 ph10):f1\n }\n else\n {\n (center (p1 ph8 d0 p1 ph10):f1 (p22 ph1):f3)\n }\n\n# endif \/*LABEL_CN*\/\n\n6 10u\n d20 pl10:f1\n\n\t\t\t\t\t\t;begin DIPSI2\n7 p6*3.556 ph23\n p6*4.556 ph25\n p6*3.222 ph23\n p6*3.167 ph25\n p6*0.333 ph23\n p6*2.722 ph25\n p6*4.167 ph23\n p6*2.944 ph25\n p6*4.111 ph23\n \n p6*3.556 ph25\n p6*4.556 ph23\n p6*3.222 ph25\n p6*3.167 ph23\n p6*0.333 ph25\n p6*2.722 ph23\n p6*4.167 ph25\n p6*2.944 ph23\n p6*4.111 ph25\n\n p6*3.556 ph25\n p6*4.556 ph23\n p6*3.222 ph25\n p6*3.167 ph23\n p6*0.333 ph25\n p6*2.722 ph23\n p6*4.167 ph25\n p6*2.944 ph23\n p6*4.111 ph25\n\n p6*3.556 ph23\n p6*4.556 ph25\n p6*3.222 ph23\n p6*3.167 ph25\n p6*0.333 ph23\n p6*2.722 ph25\n p6*4.167 ph23\n p6*2.944 ph25\n p6*4.111 ph23\n lo to 7 times l1\n\t\t\t\t\t\t;end DIPSI2\n\n d21 pl1:f1\n (p1 ph11)\n\n d26\n (center (p2 ph1) (p22 ph6):f3 )\n d26 UNBLKGRAD\n p28 ph1\n d13\n (p1 ph2) \n 3u\n p16:gp1\n d16\n (p21 ph3):f3\n d10 \n\n# ifdef LABEL_CN\n (center (p2 ph7):f1 (p14:sp3 ph1):f2 )\n# else\n (p2 ph7):f1\n# endif \/*LABEL_CN*\/\n\n d10\n p16:gp2*EA\n d16\n (p22 ph4):f3\n 4u\n p16:gp2*EA*-1\n d16\n DELTA\n \n (center (p1 ph1) (p21 ph4):f3 )\n d24\n (center (p2 ph1) (p22 ph1):f3 )\n d24\n (center (p1 ph2) (p21 ph5):f3 )\n d26\n (center (p2 ph1) (p22 ph1):f3 )\n d26\n (p1 ph1)\n DELTA1\n (p2 ph1)\n d13\n p16:gp3\n d16 pl16:f3\n 4u BLKGRAD\n go=2 ph31 cpd3:f3\n d11 do:f3 mc #0 to 2 \n F1PH(rd10 & rp3 & rp6 & rp31 & ip8 & ip9 & ip29, id0) \n F2EA(igrad EA & ip5*2, id10 & ip3*2 & ip6*2 & ip31*2)\nexit\n \n\nph1=0 \nph2=1\nph3=0 2\nph4=0 0 2 2\nph5=1 1 3 3\nph6=0\nph7=0 0 2 2\nph8=0 0 0 0 2 2 2 2\nph10=2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2\n 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\nph11=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph23=1\nph25=3\nph29=0\nph31=0 2 2 0 2 0 0 2 2 0 0 2 0 2 2 0\n 2 0 0 2 0 2 2 0 0 2 2 0 2 0 0 2\n \n\n;pl0 : 120dB\n;pl1 : f1 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl10: f1 channel - power level for TOCSY-spinlock\n;pl16: f3 channel - power level for CPD\/BB decoupling\n;sp3 : f2 channel - shaped pulse 180 degree (adiabatic)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p6 : f1 channel - 90 degree low power pulse\n;p14: f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p22: f3 channel - 180 degree high power pulse\n;p28: f1 channel - trim pulse [1 msec]\n;d0 : incremented delay (F1 in 3D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d9 : TOCSY mixing time\n;d10: incremented delay (F2 in 3D) [3 usec]\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;d20: first z-filter delay [10 usec]\n;d21: second z-filter delay [10 usec]\n;d24: 1\/(4J)YH for YH\n; 1\/(8J)YH for all multiplicities\n;d26: 1\/(4J(YH))\n;cnst4: = J(YH)\n;l1: loop for DIPSI cycle: ((p6*115.112) * l1) = mixing time\n;l31: completed complex pairs in F1 for resuming after interruption\n;inf1: 1\/SW(H) = 2 * DW(H)\n;inf2: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(H)) = DW(H)\n;nd0: 2\n;in10: 1\/(2 * SW(X)) = DW(X)\n;nd10: 2\n;NS: 8 * n\n;DS: >= 16\n;td1: number of experiments\n;td2: number of experiments in F2\n;FnMODE: States-TPPI (or TPPI) in F1\n;FnMODE: echo-antiecho in F2\n;cpd3: decoupling according to sequence defined by cpdprg3\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n\n;use gradient ratio: gp 1 : gp 2 : gp 3\n; 50 : 80 : 16.21\n\n;for z-only gradients:\n;gpz1: 50%\n;gpz2: 80%\n;gpz3: 16.21%\n\n;use gradient files: \n;gpnam1: SINE.100\n;gpnam2: SINE.100\n;gpnam3: SINE.100\n\n\n;set pl9 to 120dB when presaturation is not required\n; use 70 - 80dB to reduce radiation damping\n\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with \n; option -DLABEL_CN (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n\n;$Id: dipsihsqcf3gpsi3d,v 1.4 2007\/04\/11 13:34:29 ber Exp $\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'dipsihsqcf3gpsi3d.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"7fd9329188d016cf8479a5a18e0617fda9354378","subject":"adding 4D HCconh_tocsy.cw (untested)","message":"adding 4D HCconh_tocsy.cw (untested)\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"HCconh_tocsy.cw","new_file":"HCconh_tocsy.cw","new_contents":";4D HC(CC)CONH TOCSY\n; for sidechain assignment\n; adapted from IBS library, Chris Waudby Feb 2020\n; using wavemaker (wvm)\n;\n; 1H(ali) [t1] --> 13C(ali) [t2] --> 15N [t3] --> 1H [t4]\n;\n;BB_HCCONH_TOCSY\n;BB 06\/12\/2016\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\"d11=30m\"\n\"d12=20u\"\n\"p17=260u\"\n\"p19=600u\"\n\n\n\/*******************************************************************\/\n\/* calculation of TOCSY loop number *\/\n\/*******************************************************************\/\n; TOCSY mixing time = l1 x 2.9 ms (p9*115.112)\n\n\/*******************************************************************\/\n\/* calculation of shaped 1H pulse parameters *\/\n\/*******************************************************************\/\n\"p42=4.875\/(cnst2*bf1\/1000000)\" \/* REBURP pulse length *\/\n\"spw26=plw1*(pow((p1*1.97\/p42)\/0.0798,2))\" \/* REBURP power level *\/\n\"spoff26=bf1*(cnst1\/1000000)-o1\" \/* REBURP offset *\/\n;\"spoal26=0.5\"\n\n\"p43=4.6\/(cnst2*bf1\/1000000)\" \/* EBURP pulse length *\/\n\"spw28=plw1*(pow((p1*1.04\/p43)\/0.06103,2))\" \/* EBURP power level *\/\n\"spoff28=bf1*(cnst1\/1000000)-o1\" \/* EBURP offset *\/\n\"spw29=plw1*(pow((p1*1.04\/p43)\/0.06103,2))\" \/* EBURP_TR power level *\/\n\"spoff29=bf1*(cnst1\/1000000)-o1\" \/* EBURP_TR offset *\/\n\n\"p44 =p1*8.0\" \/* BIP pulse length *\/\n\"spoff30=0.0\" \/* BIP offset *\/\n\"spw30=plw1\" \/* BIP power level *\/\n\n\/*******************************************************************\/\n\/* calculation of shaped 13C pulse parameters *\/\n\/*******************************************************************\/\n\"cnst23 = (sfo2-bf2)*1000000\/bf2\" \/* Caliph frequency offset *\/\n\"cnst22 = cnst23-(39.0-54.0)\" \/* CA frequency offset *\/\n\"cnst21 = cnst23-(39.0-175.0)\" \/* CO frequency offset *\/\n\n\"p9=25u\"\n\"plw15=plw2*(pow((p3\/p9),2))\" \/* DIPSI-2 pulse power level *\/\n\n\/*******************************************************************\/\n\/* calculation of shaped 15N pulse parameters *\/\n\/*******************************************************************\/\n\"p50 =500u\" \/* BIP pulse length *\/\n\"p50 = p50 +cnst11 - cnst11\" ; TODO this looks odd!\n\"spoff50=0.0\" \/* BIP offset *\/\n\"spw50=plw3*(pow((p21*8\/p50),2))\" \/* BIP power level *\/\n\n\/*******************************************************************\/\n\/* DELAYS *\/\n\/*******************************************************************\/\n\"d3=1.1m\"\t\n\"d4=1.7m\"\t\t\t;tau a\n\"d21=13.4m\"\t\t\t;T N\n\"if (l0 == 1) { d22=3.6m; } else { d22=4.4m; }\" \/* CA-CO transfer delay 1\/4J *\/\n\"d24=4.4m\"\t\t\t;tau d\n\"d25=5.5m\"\t\t\t;tau f\n\"d26=2.7m\"\t\t\t;tau g\n\"d27=14m\"\t\t\t;tau e\n\"d0=3u\"\n\n\"DELTA1=d26-p17-d16-p43*0.5-p42*0.5\"\n\"DELTA2=d26-p16-d16-p42*0.5\"\n\"DELTA3=d27-d24+4u\"\n\"DELTA4=d4+p14+d0*2\"\n\"TAU=d3+p2+d0*2-4u\"\n\"DELTA5=p16+d16+8u\"\n\"DELTA6=d22-p20*0.5\"\n\"DELTA9=d22\"\n\"DELTA7=d21-d26-p16-d16-p14-p44+p21*4\/PI\"\n\"DELTA8=d26-p14\"\n\n\/*******************************************************************\/\n\/* time incremennts in 1H dimension *\/\n\/*******************************************************************\/\n\"d0=3u\"\n\"in0=inf1\/2\"\n\n\/*******************************************************************\/\n\/* time incremennts in 13C dimension *\/\n\/*******************************************************************\/\n\"d20=3u\"\n\"in20=inf2\/2\"\n\n\/*******************************************************************\/\n\/* time increments in 15N dimension *\/\n\/*******************************************************************\/\n\n\"d10=3u\"\n\"in10=inf3\/2\"\n\"d29=p43\" \n\"d30=d21+3u\"\n\n\"FACTOR2=d30*10000000*2\/td3\"\n\"in30=FACTOR2\/10000000\"\n\n\"if ( in30 > in10 ) { in29 = 0; } else { in29=in10-in30; }\"\n\"if ( in30 > in10 ) { in30 = in10; }\"\n\n\n\n\/*******************************************************************\/\n\/* Start of pulse sequence *\/\n\/*******************************************************************\/\n\n\"acqt0=0\"\nbaseopt_echo\n\n1 ze\n d11 pl16:f3\n2 d11 do:f3\n3 d11 fq=cnst23(bf ppm):f2\n d1\n 50u UNBLKGRAD\n d12 pl1:f1 pl2:f2 pl3:f3\n 50u fq=cnst23(bf ppm):f2 \/* 13C carrier at Caliph *\/\n\n\/*******************************************************************\/\n\/* 1H->13C transfer *\/\n\/*******************************************************************\/\n (p1 ph12):f1\n d0\n d4\n (p14:sp3 ph1):f2 \n d0\n (p2 ph1):f1\n DELTA4\n (p1 ph13):f1\n\n p16:gp6\n d16 \n\/*******************************************************************\/\n\/* 13C editing and back transfer *\/\n\/*******************************************************************\/\n (p13:sp2 ph14):f2\n d20\n (center (p14:sp5 ph1):f2 (p22 ph1):f3 )\n d3\n (p2 ph1):f1\n d20\n (p14:sp3 ph1):f2\n TAU\n (p14:sp5 ph1):f2\n 4u pl2:f2\n (p13:sp8 ph13):f2\n\n (p1 ph2):f1\n\n p16:gp6\n d16 \n\n 10u pl15:f2\n\n\/*******************************************************************\/\n\/* 13C TOCSY using DIPSI-2 *\/\n\/*******************************************************************\/\n\t\t\t\t\t\t;begin DIPSI2\n7 (p9*3.556 ph23):f2\n (p9*4.556 ph25):f2\n (p9*3.222 ph23):f2\n (p9*3.167 ph25):f2\n (p9*0.333 ph23):f2\n (p9*2.722 ph25):f2\n (p9*4.167 ph23):f2\n (p9*2.944 ph25):f2\n (p9*4.111 ph23):f2\n \n (p9*3.556 ph25):f2\n (p9*4.556 ph23):f2\n (p9*3.222 ph25):f2\n (p9*3.167 ph23):f2\n (p9*0.333 ph25):f2\n (p9*2.722 ph23):f2\n (p9*4.167 ph25):f2\n (p9*2.944 ph23):f2\n (p9*4.111 ph25):f2\n\n (p9*3.556 ph25):f2\n (p9*4.556 ph23):f2\n (p9*3.222 ph25):f2\n (p9*3.167 ph23):f2\n (p9*0.333 ph25):f2\n (p9*2.722 ph23):f2\n (p9*4.167 ph25):f2\n (p9*2.944 ph23):f2\n (p9*4.111 ph25):f2\n\n (p9*3.556 ph23):f2\n (p9*4.556 ph25):f2\n (p9*3.222 ph23):f2\n (p9*3.167 ph25):f2\n (p9*0.333 ph23):f2\n (p9*2.722 ph25):f2\n (p9*4.167 ph23):f2\n (p9*2.944 ph25):f2\n (p9*4.111 ph23):f2\n lo to 7 times l1\n\t\t\t\t\t\t;end DIPSI2\n d12 pl2:f2\n\n\/*******************************************************************\/\n\/* CA->CO transfer *\/\n\/*******************************************************************\/\n 50u fq=cnst22(bf ppm):f2 \/* 13C carrier at CA *\/\n d12 pl19:f1\n d12 cpds1:f1 ph1\n\nif \"l0 ==1\" \/* selective CA->CO transfer *\/\n{\n (p13:sp2 ph3):f2\n DELTA6\n (p20:sp10 ph1):f2\n DELTA6\n (p13:sp8 ph2):f2\n}\nelse \/* non-selective CA-CO transfer *\/\n{\n \n (p13:sp2 ph3):f2\n (p14:sp4 ph1):f2\n DELTA9\n (p14:sp3 ph1):f2\n (p14:sp4 ph1):f2\n DELTA9 \n (p13:sp8 ph2):f2\n}\n\n\/*******************************************************************\/\n\/* CO->N transfer *\/\n\/*******************************************************************\/\n \n p16:gp1\n d16 fq=cnst21(bf ppm):f2 \/* 13C carrier at CO *\/\n\n (p13:sp2 ph4):f2\n d24\n (p14:sp7 ph1):f2\n DELTA3\n (center (p14:sp3 ph1):f2 (p22 ph1):f3 )\n d27\n (p14:sp7 ph1):f2\n 4u\n (p13:sp8 ph1):f2\n\n 4u do:f1\n\n\/*******************************************************************\/\n\/* N->CO transfer & semi-CT 15N editing *\/\n\/*******************************************************************\/\n (p21 ph11):f3\n (p50:sp50 ph1):f3\n d10\n (p14:sp7 ph1):f2 \/* CA 180deg *\/\n DELTA8 \/* 1\/4JNH-p14 *\/\n (p44:sp30 ph1)\n p16:gp2*EA\n d16\n DELTA7 \n (p14:sp3 ph1):f2 \/* CO 180deg *\/\n d29 \/* t2b *\/\n (p50:sp50 ph1):f3\n d30 pl3:f3 \/* t2a *\/\n\n\/*******************************************************************\/\n\/* SE H-N back transfer *\/\n\/*******************************************************************\/\n (p43:sp28 ph1) \/* EBURP *\/\n\n (p21 ph5):f3\n p16:gp5\n d16\n DELTA2\n \n (center (p42:sp26 ph1) (p51:sp51 ph1):f3 )\n DELTA2\n p16:gp5\n d16 pl3:f3\n (p21 ph6):f3\n (p43:sp29 ph2) \/* EBURP_REV *\/\n\/**************************************\/\n p17:gp6\n d16\n DELTA1 \n (center (p42:sp26 ph2) (p51:sp51 ph2):f3 )\n DELTA1\n p17:gp6\n d16\n (p43:sp28 ph1) \/* EBURP *\/\n\/**************************************\/\n DELTA5\n (p42:sp26 ph1) \/* REBURP *\/\n p16:gp3\n d16 pl16:f3\n 4u BLKGRAD\n go=2 ph31 cpd3:f3\n d11 do:f3 mc #0 to 2 \n F1PH(calph(ph12, +90), caldel(d0, +in0)) \n F2PH(calph(ph14, +90), caldel(d20, +in20)) \n F3EA(calgrad(EA) & calph(ph5, +180), caldel(d10, +in10) & caldel(d29, +in29) & caldel(d30, -in30) & calph(ph11, +180) & calph(ph31, +180))\n\n\nexit\n\n\nph1=0\nph2=1\nph3=0 \nph4=0 \nph5=0 0 0 0 2 2 2 2\nph6=3 3 3 3 1 1 1 1\nph7=3\nph8=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph9=2\nph10=0 0 0 0 2 2 2 2\nph11=0\nph12=0 2\nph14=0 0 2 2\nph13=1\nph23=0\nph25=2\nph31=0 2 2 0 2 0 0 2\n\n\n;pl0 : 120dB\n;pl1 : f1 channel - power level for pulse (deFLAult)\n;pl2 : f2 channel - power level for pulse (deFLAult)\n;pl3 : f3 channel - power level for pulse (deFLAult)\n;pl16: f3 channel - power level for CPD\/BB decoupling\n;pl19: f1 channel - power level for CPD\/BB decoupling\n\n; for time reversed pulse\n;p0 : f1 channel -120\/60 degree high power pulse \n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p13: f2 channel - 90 degree shaped pulse\n;p14: f2 channel - 180 degree shaped pulse\n;p15: f2 channel - 180 degree shaped pulse (more selective for C=O) [400u @ 600MHz]\n;p24: f2 channel - 180 degree shaped pulse (S\/T selective) [900u @ 600MHz]\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p22: f3 channel - 180 degree high power pulse\n;p26: f1 channel - 90 degree pulse at pl19\n;d0 : incremented delay (F1 in 3D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d3 : tau b : 1.1m-p14\n;d4 : 1\/(4J(CH)) - tau a [1.7 msec]\n;d10: incremented delay (F2 in 3D) = d21\/2-p14\/2\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21: T(N) [12.4 msec]\n;d23: tau c [3.6 msec]\n;d24: tau d [4.4 msec]\n;d25: tau f [5.5 msec]\n;d26: 1\/(4J(NH)) - tau g [2.3 msec]\n;d27: tau e [12.4 msec]\n;d29: incremented delay (F2 in 3D) = d21\/2-p14\/2-p26-d25-4u\n;d30: decremented delay (F2 in 3D) = d21\/2-p14\/2\n;cnst1: H(N) excitation frequency (in ppm)\n;cnst2: H(N) excitation band width (in ppm)\n;cnst9: Ser\/Thr CB chemical shift (offset, in ppm) [72 ppm]\n;cnst11: 15N decoupling bandwidth in detection [40 ppm]\n;cnst21: CO chemical shift (offset, in ppm) [180]\n;cnst22: Calpha chemical shift (offset, in ppm) [54]\n;cnst23: Caliphatic chemical shift (offset, in ppm) [39]\n;cnst24: CO chemical shift for CBCG discrimination (offset, in ppm) [190]\n;o2p: Caliphatic chemical shift (cnst23)\n;inf3: 1\/SW(N) = 2 * DW(N)\n;in10: 1\/(4 * SW(N)) = (1\/2) DW(N)\n;nd10: 4\n;in29: = in10\n;in30: = in10\n;NS: 8 * n\n;DS: >= 16\n;td1: number of experiments in F1 (1H) \n;td2: number of experiments in F2 (13C)\n;td3: number of experiments in F3 (15N) td2 max = 2 * d30 \/ in30\n;FnMODE: States-TPPI (or TPPI) in F1\n;FnMODE: States-TPPI (or TPPI) in F2\n;FnMODE: echo-antiecho in F3\n;cpds1: decoupling according to sequence defined by cpdprg1\n;cpd3: decoupling according to sequence defined by cpdprg3\n;pcpd1: f1 channel - 90 degree pulse for decoupling sequence\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n\n;use gradient ratio: \tgp 1 : gp 2 : gp 3 : \n;\t\t\t\t 30 : 80 : 8.1\n\n;for z-only gradients\n;gpz1: 30%\n;gpz2: 80%\n;gpz3: 8.1%\n;gpz4: 5%\n;gpz5: -2%\n;gpz7: 50%\n\n;use gradient files:\n;gpnam1: SINE.100\n;gpnam2: SINE.100\n;gpnam3: SINE.100\n;gpnam4: SINE.100\n;gpnam5: SINE.100\n;gpnam7: SINE.20\n\n\n;; WAVEMAKER -> execute: wvm_p.py\n;;******************************************\n;; 1H shaped pulses\n;;******************************************\n\n;cpds1(pl19):wvm:dipsi2_12p_H:dipsi2(12 ppm)\n\n;;******************************************\n;; N15 shaped pulses\n;;******************************************\n\n;sp51:wvm:reburp(40 ppm) np=1000\n\n;cpd3(pl16):wvm:waltz16(cnst11 ppm) p90=p21 \n\n;;******************************************\n;; C13 shaped pulses\n;;******************************************\n\n;sp2:wvm:eburp2(cnst3 ppm) np=1000\n\n;sp3:wvm:Q3(cnst3 ppm) np=1000\n\n;sp4:wvm:Q3(cnst3 ppm, 175 ppm) np=1000 ofs=54 ppm\n\n;sp5:wvm:Q3(cnst3 ppm, 175 ppm) np=1000 ofs=39 ppm\n\n;sp7:wvm:Q3(cnst3 ppm, 54 ppm) np=1000 ofs=175 ppm\n\n;sp8:wvm:eburp2_fb(cnst3 ppm) np=1000\n\n;sp10:wvm:Q3(24 ppm, 54 ppm) Q3(24 ppm, 175 ppm) np=1000 ofs=54 ppm BS=1\n\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'HCconh_tocsy.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"53aa884e8f3a6a76156718a1bfcdb2dfece495fa","subject":"add trhnco_15N_T1.cw","message":"add trhnco_15N_T1.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"trhnco_15N_T1.cw","new_file":"trhnco_15N_T1.cw","new_contents":"; 15N-T1 relaxation experiment with TROSY-HNCO read-out (pseudo-4D)\n; based on Lakomek 2012\n;\n; relaxation times set as vclist * 40 ms\n; use even numbers only for vclist\n;\n; F1(H) -> F3(N, vc [3rd dim]) -> F2(C=O,t1) -> F3(N,t2) -> F1(H,t4)\n;\n;on\/off resonance Ca and C=O pulses using shaped pulse\n;phase sensitive (t1 \/ 13C)\n;phase sensitive using constant-time Echo\/Antiecho (t2 \/ 15N)\n\n\n\n#include \n#include \n#include \n\n#define TEMP_COMPENSATION\n\n\"d11=30m\"\n\"d23=12.5m\" ; 1\/4J(NC')\n\"d26=2.6m\" ; 1\/4J(HN)\n\n; 13C evolution (initial zero dwell)\n\"in0=inf1\/2\"\n\"d0=3u\"\n\"TAU=d0*2+larger(p14,p21*2)-p14\"\n\n; 15N evolution (initial half-dwell)\n\"in10=inf2\/2\"\n\"in30=inf2\/2\"\n\"d10=3u\"\n\"d29=d23-p14\/2-larger(p14,p21*2)\/2-p25-d16\"\n\"d30=d23-larger(p14,p21*2)\/2-4u-p25-d16+3u+p14\/2-in10-p21*4\/PI\"\n\n; delays for T1 block\n\"d24=10m-p14-2u\"\n\"d25=d24-0.5*p15\"\n\n; temperature compensation\n\"d17=d1-p18\"\n\n; delays for coherence transfer\n\"DELTA=d26\"\n\"DELTA1=d26\"\n\"DELTA2=d26-p22-p11-300u\"\n\"DELTA3=d26-p23-p10-300u\"\n\"DELTA4=260u-p24-p1*0.66\"\n\"d27=p24+35u\"\n\n; loop counters for relaxation delay\n\"l1=0\" ; current position\n\"l2=0\" ; actual value of ncyc\n\n\"cnst18=-800\" ; temperature compensation\n\"cnst23=8.6\" ; Iburp2\n\n\"spoff2=0\"\n\"spoff3=0\"\n\"spoff5=bf2*(cnst22\/1000000)-o2\"\n\"spoff8=0\"\n\"spoff15=bf1*(cnst23\/1000000)-o1\"\n\ndefine list ncyc=<$VCLIST>\n1 ze\n 1m\n2 d11 do:f2\n \"l2 = (trunc(ncyc[l1] + 0.1))\"\n 2m\n 4u pl1:f1 pl2:f2 pl3:f3\n\n ; purge 15N after last fid\n (p21 ph0):f3\n 10u\n\n;---------temperature compensation and d1 recovery delay---------\n#ifdef TEMP_COMPENSATION\n 10u fq=cnst18(bf ppm):f3 ; -800 ppm\n 10u pl8:f3\n (p18 ph0):f3 ; 15N pulse is applied far off-resonance\n 10u\n 10u fq=0:f3\n d17\n#else\n d1\n#endif\n\n;------- kill steady state 15N ------------\n 1m UNBLKGRAD\n 10u pl3:f3\n\n (p21 ph0):f3\n 10u\n p16:gp0\n d16\n\n;------- first INEPT Hz-> 2HxNz -----------\n (p1 ph0):f1\n 5u\n DELTA gron1 ; soft gradient to prevent radiation damping\n 5u groff\n (center(p1*2 ph0):f1 (p21*2 ph0):f3)\n 5u\n DELTA gron1\n 5u groff\n\n;------- rephase 2HxNz to Nz------ --------\n (p1 ph1):f1 (p21 ph0):f3\n 5u\n DELTA1 gron2 ; soft gradient to prevent radiation damping\n 5u groff\n (center (p1*2 ph0):f1 (p21*2 ph0):f3)\n 5u\n DELTA1 gron2\n 5u groff\n (p21 ph11):f3 ; phase-cycle Nz, -Nz for Freeman-Hill decay\n 5u\n;--------------------------------------------\n (p1 ph2):f1 ; purge pulse to kill any residual HzNz\n 5u\n p16:gp3 ; cleaning gradient\n d16\n;------15N T1 relaxation period--------------\n\n;if \"l2==1\" goto 6 ; jump to 77 for first relaxation data point, needs to be 0 in vclist\n5 d24\n (p14:sp3 ph0 4u p14:sp5 ph0):f2 ; 180 C' on-res \/ 180 CA off-res\n d25\n (p15:sp15 ph0):f1\n d25\n (p14:sp3 ph0 4u p14:sp5 ph0):f2 ; 180 C' on-res \/ 180 CA off-res\n d25\n lo to 5 times c ; delay=c*2*d25 (20ms)\n\n;------transfer Nz to NzCz -------------------\n6 3u\n (p21 ph0):f3\n d23\n (center (p14:sp3 ph0):f2 (p21*2 ph0):f3 ) ; 180 C' on-res\n d23\n (p21 ph5):f3\n\n p16:gp4 ; cleaning gradient\n d16\n\n;------C' evolution (t1) ---------------------\n; (p13:sp2 ph12):f2 ; 90 C' on-res\n; d0\n; (center (p14:sp5 ph0):f2 (p21*2 ph0):f3) ; 180 CA off-res\n; d0\n; (p13:sp8 ph0):f2 ; 90 TR C' on-res\n (p13:sp2 ph12):f2 ; 90 C' on-res\n d0\n (center (p14:sp5 ph0):f2 (p21*2 ph0):f3) ; 180 CA off-res\n d0\n 4u\n (p14:sp3 ph0):f2\n TAU\n (p14:sp5 ph0):f2\n 4u\n (p13:sp8 ph0):f2\n\n;------transfer NzCz back to Nz with constant-time 15N evolution (t2) ----------\n (p21 ph14):f3\n d10\n (p14:sp5 ph0):f2\n d29\n p25:gp5*EA\n d16\n (center (p14:sp3 ph0):f2 (2*p21 ph0):f3 )\n 4u\n p25:gp5*EA*-1\n d16\n d30\n\n;------ start TROSY read-out------------------------------------\n (p1 ph1):f1 ; Echo\n 3u\n 3u pl0:f1\n (p11:sp11 ph11:r):f1\n 6u\n 5u pl1:f1\n;goto 9 ; optimization of water supression\n DELTA2\n p22:gp2\n 300u\n (center (p1*2 ph0):f1 (p21*2 ph0):f3)\n 7u\n p22:gp2\n DELTA2\n 300u pl0:f1\n;-------------------------------------------------\n (p11:sp12 ph2):f1\n 5u\n 3u pl1:f1\n (p1 ph0):f1 (p21 ph8):f3 ; Echo\n;goto 9 ; for optimization of water supression\n DELTA3\n p23:gp8\n 200u\n 100u pl10:f1\n (center(p10 ph10:r 5u pl1 p1*2 ph0 5u pl10 p10 ph10:r):f1 (p21*2 ph0 d27):f3)\n 5u\n;goto 9 ; for optimization of water supression\n p23:gp8\n DELTA3\n DELTA4\n (p21 ph0):f3\n 5u\n p24:gp6 ; Echo\/Anti-echo decoding gradient\n9 5u\n 5u pl31:f2\n 20u BLKGRAD\n go=2 ph31 cpd2:f2\n d11 do:f2 mc #0 to 2\n F1PH(calph(ph12, +90), caldel(d0, +in0))\n F2EA(calgrad(EA) & calph(ph6, +180) & calph(ph7, +180) & calph(ph8, +180), caldel(d10, +in10) & caldel(d29, +in29) & caldel(d30, -in30))\n F3QF(calclc(l1, 1))\n\n1m\n1m BLKGRAD\nexit\n\nph0=0\nph1=1\nph2=2\nph3=3\nph5=1 ; 3?\nph6=1\nph7=3\nph8=1\nph10=2\nph11=1 1 3 3\nph12=0 2\nph13=1\nph31=1 3 3 1\n\n\n;-------------NOTES----------------------\n\n;o1p = 4.7 ppm\n;o2p=176 ppm (CO)\n;o3p=119 ppm\n\n;NS=8*n\n;in0=inf\/2\n;SW=1\/(2*in0)\n;echo-antiecho in N15 (process as Complex in NmrDraw before splitting the spectra)\n\n; loop counters\n;l3: number of complex points (td1 \/ 2)\n;l6: number of relaxation points\n\n;d1 : relaxation delay; 1-5 * T1\n;d11: delay for disk I\/O [30 msec]\n;d16: delay for homospoil\/gradient recovery\n;d17: relaxation delay (subtracting temperature compensation pulse)\n\n; 1H pulses\n\n;p1: 90 deg hard 1H pulse @pl1\n;pl1: 1H 90 deg\n;pl0: 120 dB\n;p10: 1000u (@ 700 MHz) 90 deg soft rectangular water flip-back pulse (pl10)\n;p11: 1600u (@ 700 MHz) 90 deg Sinc1.1000 water flip-back pulse (sp11,sp12)\n;p15: 1700u (@ 700 MHz) 180 deg IBurp2 pulse on 1H (sp15)\n;sp15: 180 deg IBurp2 pulse on 1H (p15)\n;sp11: 90 deg Sinc1.1000 water flip-back pulse\n;sp12: 90 deg Sinc1.1000 water flip-back pulse\n;spnam15: IBurp2\n;spnam11: Sinc1.1000\n;spnam12: Sinc1.1000\n;spoffs15: 2730Hz @ 700 MHz (8.6 ppm) , should be centered in amide region but not touch the water\n;cnst23: 8.6 ppm offset for Iburp2\n; 13C pulses\n\n;p13: f2 channel - 90 degree shaped pulse\n;p14: f2 channel - 180 degree shaped pulse\n;sp2: f2 channel - shaped pulse 90 degree (C=O on resonance)\n;sp3: f2 channel - shaped pulse 180 degree (C=O on resonance)\n;sp5: f2 channel - shaped pulse 180 degree (Ca off resonance)\n;sp8: f2 channel - shaped pulse 90 degree (C=O on resonance)\n; for time reversed pulse\n\n;cnst22: Calpha chemical shift (offset, in ppm)[56 ppm]\n\n;CPDPRG2: garp (aq C' decoupling)\n;pcpd5: C' decoupling (140u or 280u @pl31)\n;pl31: C' decoupling power\n\n;15N pulses\n;p21: 90 deg hard 15N pulse @pl7\n;p18 : maximum duration of spin-lock; temperature compensation\n;pl3 :15N 90 deg\n;pl8: 15N spin-lock power\n\n; gradients\n;p16: homospoil\/gradient pulse [1 msec]\n;p22: 300u\n;p23: 1000u\n;p24: 60.8u Echo\/Anti-echo decoding gradient\n;p25: 300u Echo\/Anti-echo half-encoding gradient\n\n;for z-only gradients\n;gpz0: 53%\n;gpz1: 3%\n;gpz2: 2%\n;gpz3: 43%\n;gpz4: 31%\n;gpz5: -33%\n;gpz6: 33%\n;gpz7: -10%\n;gpz8: 17%\n\n;gpnam0 SMSQ10.100\n;gpnam3 SMSQ10.100\n;gpnam4 SMSQ10.100\n;gpnam5 SINE.10\n;gpnam6 SINE.10\n;gpnam7 SMSQ10.32\n;gpnam8 SMSQ10.100\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'trhnco_15N_T1.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"fe6be08019ad1f133b2bea7310f40901fda8bbc1","subject":"Create page.cw","message":"Create page.cw\n\nthis is a sample description file of html form","repos":"sadican\/cabukWeb","old_file":"page.cw","new_file":"page.cw","new_contents":"# this is a comment\n# keywords:\n# textbox\n# button\n# radio\n# dropdown\n#\n# parameters:\n# id\n# name\n# css\n# isRequired\n# inputSize\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'page.cw' did not match any file(s) known to git\n","license":"apache-2.0","lang":"Redcode"} {"commit":"9359662bcbd20ce9b7e5eca07a5f9e8008ec173f","subject":"stehmqcgpphpr2.2d.2.cw","message":"stehmqcgpphpr2.2d.2.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"stehmqcgpphpr2.2d.2.cw","new_file":"stehmqcgpphpr2.2d.2.cw","new_contents":"; pseudo-2D (indirect diffusion dimension, no carbon frequency dimension)\n; With water saturation during diffusion delay\n;\n; Proton stimulated gradient-echo prior to HMQC\n; H-C coupling evolution during encode\/decode delays\n; little delta limited to ~1.6 ms\n;\n; Removal of 13C equilibrium magnetisation (for methyl TROSY)\n; Addition of clean-up gradient-pair\n; Delays adjusted for zero first-order phase correction\n; With options for 15N decoupling and 90,-180 or 180,-360 phase corr.\n;\n;hmqcphpr\n;avance-version (07\/04\/04)\n;HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;A. Bax, R.H. Griffey & B.L. Hawkins, J. Magn. Reson. 55, 301 (1983)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\nprosol relations=\n\n#include \n#include \n#include \n\ndefine list diff=\n\n\"p2=p1*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"d0=3u\"\n\n\"DELTA1=d2\/2-p30-d16\"\n\"DELTA2=d2-d12-4u-de+1.90986*p1\"\n\"DELTA3=d20-d2\/2-p19-d16-2*p1-d12-d13\"\n\n\"acqt0=0\"\n\n1 ze \n2 d11 do:f2\n 4u BLKGRAD\n3 d12 pl9:f1\n d1 cw:f1 ph29\n d13 do:f1\n d12 pl1:f1 pl2:f2\n 4u UNBLKGRAD\n (p3 ph1):f2\n d13\n p16:gp1\n d16 \n\n p1 ph6\n p30:gp6*diff\n d16\n DELTA1\n p1 ph1\n p19:gp2\n d16 pl9:f1\n DELTA3 cw:f1 ph29\n d13 do:f1\n d12 pl1:f1\n p1 ph2\n p30:gp6*-1*diff\n d16\n DELTA1\n\n p3:f2 ph3\n d0\n\n (p2 ph5)\n\n d0\n p3:f2 ph4\n d12 pl12:f2\n 4u BLKGRAD\n DELTA2\n go=2 ph31 cpd2:f2 \n d11 do:f2 mc #0 to 2 \n\tF1QF(igrad diff)\n 4u BLKGRAD\nexit \n \n \nph1= 0 \nph2= 2 \nph3= 0 2\nph4= 0 0 0 0 2 2 2 2\nph5= 0 0 2 2 \nph6= 0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\n 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3\nph29=0\nph31=0 2 0 2 2 0 2 0 2 0 2 0 0 2 0 2\n 3 1 3 1 1 3 1 3 1 3 1 3 3 1 3 1\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p19: gradient pulse 2 (spoil gradient)\n;p30: gradient pulse (little DELTA)\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;d20: diffusion time (big DELTA)\n;cnst2: = J(CH)\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;NS: 8 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n;use gradient ratio: gp 1 : gp 2 : gp6\n; -17.13: -13.17: var\n\n\n;for z-only gradients:\n;gpz1: -17.13%\n;gpz2: -13.17%\n;gpz6: 100%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam6: SMSQ10.100\n\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with\n; option -DLABEL_CN (eda: ZGOPTNS)\n;HALFDWELL: for initial sampling delay of half a dwell-time with \n;\t option -DHALFDWELL (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n;$Id: hmqcphpr,v 1.4 2007\/04\/11 13:34:30 ber Exp $\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'stehmqcgpphpr2.2d.2.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"e2b355d67abda9e14d8f2484651a024a003cb340","subject":"adding 1D CPMG bd_cpmges.cw","message":"adding 1D CPMG bd_cpmges.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"bd_cpmges.cw","new_file":"bd_cpmges.cw","new_contents":";bd_cpmges\n;avance-version (00\/10\/05)\n;excitation sculpted 1D with CPMG filter\n; Modified by Pedro M. Aguiar\n; 2015 10 08\n;Modified chris waudby, Mar 2020 - correcting CPMG period, using baseopt\n\n\n; set d21 so that d20 > 0\n; d21 should be << 1\/J and > 40*p2 [0.5 to 2.0 ms]\n; use loop counter l1 to set duration of cpmg filter period \n\n\nprosol relations=\n\n#include \n#include \n\n\n\"p2=p1*2\"\n\"d12=20u\"\n\"p5=200u\"\n\n\"d20=((d21\/2) - d16 - p5\/1e6 - p1\/1e6)\"\n\ndefine delay cpmg_time\n\n\"cpmg_time = l1*d21\"\n\n\"acqt0=-0.6366*p1\"\n\ncpmg_time\n\n\n\n1 ze\n2 d12 BLKGRAD\n d1 pl1:f1 UNBLKGRAD\n p1 ph1\n\n3 p5:gp3\n d16\n d20\n (p2 ph6):f1\n p5:gp3\n d16\n d20\n lo to 3 times l1\n \n 50u \n p16:gp1\n d16 pl0:f1\n (p12:sp1 ph2:r):f1\n 4u\n d12 pl1:f1\n\n p2 ph3\n\n 4u\n p16:gp1\n d16 \n 50u\n p16:gp2\n d16 pl0:f1\n (p12:sp1 ph4:r):f1\n 4u\n d12 pl1:f1\n\n p2 ph5\n\n 4u\n p16:gp2\n d16\n\n go=2 ph31\n wr #0\n 4u BLKGRAD\nexit\n\n\nph1=0\nph2=0 1\nph3=2 3\nph4=0 0 1 1\nph5=2 2 3 3\nph6=1\nph31=0 2 2 0 \n\n\n;pl0 : 120dB\n;pl1 : f1 channel - power level for pulse (default)\n;sp1 : f1 channel - shaped pulse 180 degree\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p12: f1 channel - 180 degree shaped pulse (Squa100.1000) [2 msec]\n;p5 : gradient pulses in CPMG loop (fixed to 200us)\n;p16: homospoil\/gradient pulse\n;d1 : relaxation delay; 1-5 * T1\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d20: set automatically using d21 \n;d21: half duration of each CPMG loop [0.5-2.0 ms]\n;NS: 8 * n\n;DS: 4\n \n\n\n;use gradient ratio: gp 1 : gp 2\n; 31 : 11\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 11%\n;gpz3: 8%\n\n;use gradient files:\n;gpnam1: SINE.100\n;gpnam2: SINE.100\n\n\n\n;$Id: zgesgp,v 1.3 2000\/10\/06 09:09:37 ber Exp $\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'bd_cpmges.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"6c88f6a514d632f491d86fa0c5791983a4034730","subject":"adding 19F_onresR1p.cw","message":"adding 19F_onresR1p.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"19F_onresR1p.cw","new_file":"19F_onresR1p.cw","new_contents":";19F on-resonance R1rho relaxation\n;based on Overbeck (2020)\n\n\/*\n|\n| On-resonance 19F R1rho as pseudo-3D\n| with different SL lenghts read in via VPLIST\n| and different SL powers read in via VALIST\n|\n| using hard pulses for flipdown\/flipback\n|\n| Pseudo-3D\n| Jan Overbeck\n| 2020\n|\n*\/\n\n\/*--------------------------------\n; Parameters to set\n; -------------------------------*\/\n;cnst28 : offset of SL in ppm\n;p30 : maximum SL length\n;p31 : heating compensation SL length\n;p32 : spin lock lenght T_ex\n;pl25 : spin lock power, = sp4\n;VPLIST : list of spin lock lengths\n;VALIST : list of spin lock powers !in dB!\n\n#include \n#include \n#include \n\ndefine list plength = <$VPLIST>\ndefine list list1 = <$VALIST>\n\n\"p2=p1*2\"\n\"d11=30m\"\n\"l2=0\"\n\"l3=0\"\naqseq 312\n\n1 ze\n \"p30 = plength.max\"\n2 30m\n\/*--------------------------------\n; calculate SL delays\n; -------------------------------*\/\n \"p32=plength[l2]\"\n \"p31=p30-p32\"\n; ----------------------------------\n\n\/* ---------------------------------\n; heating compensation\n; --------------------------------*\/\nif \"p31 > 0.0\"\n {\n 1u fq=100(bf ppm):f1\n 1u list1:f1\n (p31 ph1):f1\n }\n; ----------------------------------\n\n d1\n;50u UNBLKGRAD\n\n\/* ---------------------------------\n; transfer to theta and SL\n; --------------------------------*\/\n 30m\n 1u fq=cnst28(bf ppm):f1\nif \"p32 == 0.0\"\n {\n 1u pl1:f1\n p1 ph4\n }\nelse\n {\n 1u pl1:f1\n p1 ph4\n 1u list1:f1\n (p32 ph1):f1 ; <-- this is the Spin Lock\n}\n;-----------------------------------\n\n\/* ---------------------------------\n; transfer back to z\n; --------------------------------*\/\n 1u pl1:f1\n p1 ph5\n;------------------------------------\n\n\/* ---------------------------------\n; anti-ringing\n; --------------------------------*\/\n 1u pl1:f1\n p1 ph1\n 4u\n p1 ph2\n 4u\n p1 ph3\n;------------------------------------\n\n; 4u BLKGRAD\n go=2 ph31\n 30m mc #0 to 2\n F1QF(calclc(l2,1))\n F2QF(calclist(list1,1))\n;exit\nHaltAcqu, 1m\nexit\n\n\nph1=0\nph2=2 0\nph3=0 0 2 2 1 1 3 3\nph4=1\nph5=3\nph31=0 2 2 0 1 3 3 1\n;pl1 : f1 channel - power level for pulse (default)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;d1 : relaxation delay; 1-5 * T1\n;d11: delay for disk I\/O [30 msec]\n;ns: 8 * n\n;ds: 128\n\n\n\n\n\n\n\n\n","old_contents":"","returncode":1,"stderr":"error: pathspec '19F_onresR1p.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"5e5d86160c8e907e80dfa67a00bb8c5025524a3d","subject":"b_trosyetf3gpsi.3.3d.cw created - pseudo3d for kinetics","message":"b_trosyetf3gpsi.3.3d.cw created - pseudo3d for kinetics\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"b_trosyetf3gpsi.3.3d.cw","new_file":"b_trosyetf3gpsi.3.3d.cw","new_contents":";b_trosyetf3gpsi.3\n;pseudo-3D for kinetics\n;\n;avance-version (15\/03\/12)\n;best-TROSY\n;2D H-1\/X correlation via TROSY\n; using sensitivity improvement\n;phase sensitive using Echo\/Antiecho \n;using f3 - channel\n;using shaped pulses for inversion and refocussing on f3\n;uncompensated version d25=d26\n;with additional 180degree pulse on N-15\n;(use parameterset B_TROSYETF3GPSI)\n;\n;Z. Solyom, M. Schwarten, L. Geist, R. Konrat D. Willbold &\n; Bernhard Brutscher, J. Biomol. NMR 55, 311-321 (2013)\n;A. Favier & B. Brutscher, J. Biomol. NMR 49, 9-15 (2011)\n;(E. Lescop, P. Schanda & B. Brutscher,\n; J. Magn. Reson. 187 163-169 (2007))\n;(T. Schulte-Herbrueggen & O.W. Sorensen, J. Magn. Reson. 144, \n; 123 - 128 (2000))\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\ndefine list EA3 = { 1.0000 0.8750 }\ndefine list EA5 = { 0.6667 1.0000 }\ndefine list EA7 = { 1.0000 0.6595 }\n\n\n\"d11=30m\"\n\n\"d25=2.7m\"\n\"d26=2.7m\"\n\n\"p19=500u\"\n\"p29=250u\"\n\n\n# ifdef CALC_SP\n\"p41=(bwfac25\/(cnst55*cnst51*bf1))*1000000\"\n\"spw25=plw1\/((p41*90.0)\/(p1*totrot25))*((p41*90.0)\/(p1*totrot25))*(integfac25*integfac25)\"\n\"spw27=plw1\/((p41*90.0)\/(p1*totrot27))*((p41*90.0)\/(p1*totrot27))*(integfac27*integfac27)\"\n\"spoal25=1\"\n\"spoal27=0\"\n\n\"p42=(bwfac26\/(cnst55*cnst52*bf1))*1000000\"\n\"spw26=plw1\/((p42*90.0)\/(p1*totrot26))*((p42*90.0)\/(p1*totrot26))*(integfac26*integfac26)\"\n\"spoal26=0.5\"\n\n\"p43=(bwfac28\/(cnst55*cnst53*bf1))*1000000\"\n\"spw28=plw1\/((p43*90.0)\/(p1*totrot28))*((p43*90.0)\/(p1*totrot28))*(integfac28*integfac28)\"\n\"spw29=plw1\/((p43*90.0)\/(p1*totrot29))*((p43*90.0)\/(p1*totrot29))*(integfac29*integfac29)\"\n\"spoal28=1\"\n\"spoal29=0\"\n# endif \/*CALC_SP*\/\n\n\n\"d0=3u\"\n\n\"in0=inf1\/2\"\n\n\n\"DELTA1=d26-p29-d16-larger(p56,p42)\/2-p41*cnst41\"\n\"DELTA6=d25-p29-d16-larger(p56,p42)\/2-p43*cnst43\"\n\"DELTA7=d26-p16-d16-larger(p57,p42)\/2\"\n\"DELTA8=de+4u\"\n\n# ifdef LABEL_CN\n\"DELTA=d0*2+p8+p21*4\/PI+de+4u\"\n# else\n\"DELTA=d0*2+p21*4\/PI+de+4u\"\n# endif \/*LABEL_CN*\/\n\n\n\"spoff13=bf2*(cnst26\/1000000)-o2\"\n\n\"spoff25=bf1*(cnst54\/1000000)-o1\"\n\"spoff26=bf1*(cnst54\/1000000)-o1\"\n\"spoff28=bf1*(cnst54\/1000000)-o1\"\n\"spoff27=bf1*(cnst54\/1000000)-o1\"\n\"spoff29=bf1*(cnst54\/1000000)-o1\"\n\n\"spoff39=0\"\n\"spoff40=0\"\n\n\n\"acqt0=0\"\nbaseopt_echo\n\naqseq 321\n\n1 d11 ze\n2 3m\n \n (p56:sp39 ph1):f3\n d1\n 50u UNBLKGRAD\n\n (p41:sp25 ph1)\n p29:gp1\n d16\n DELTA1\n (center (p42:sp26 ph1) (p56:sp39 ph1):f3 )\n DELTA1\n p29:gp1\n d16\n (p41:sp27 ph2):f1\n\n p29:gp2\n d16 pl3:f3\n\n (p21 ph5):f3\n d0\n\n# ifdef LABEL_CN\n (p8:sp13 ph1):f2\n# else\n# endif \/*LABEL_CN*\/\n\n d0\n (p56:sp39 ph1):f3\n DELTA\n\n p19:gp3*EA3\n d16\n\n (p43:sp29 ph6)\n p29:gp4\n d16\n DELTA6\n (center (p42:sp26 ph1) (p56:sp39 ph1):f3 )\n DELTA6\n p29:gp4\n d16\n (p43:sp28 ph1)\n\n p19:gp5*EA5\n d16 pl3:f3\n DELTA8\n\n (p21 ph2):f3\n p16:gp6\n d16\n DELTA7\n (center (p42:sp26 ph1) (p57:sp40 ph1):f3 )\n DELTA7\n p16:gp6\n d16 pl3:f3\n (p21 ph7:r):f3\n\n p19:gp7*EA7\n d16\n 4u BLKGRAD\n\n go=2 ph31\n 3m mc #0 to 2 \n F2EA(calgrad(EA3) & calgrad(EA5) & calgrad(EA7) & calph(ph6, +180) & calph(ph7, +180), caldel(d0, +in0) & calph(ph5, +180) & calph(ph31, +180))\n F1QF()\nexit\n\n\nph1=0\nph2=1 \nph3=2\nph4=3\nph5=0 2\nph6=3\nph7=2\nph31=0 2\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;sp13: f2 channel - shaped pulse 180 degree (Ca and C=O, adiabatic)\n;sp25: f1 channel - shaped pulse 90 degree (Pc9_4_90.1000)\n;sp26: f1 channel - shaped pulse 180 degree (Reburp.1000)\n;sp27: f1 channel - shaped pulse 90 degree (Pc9_4_90.1000)\n; for time reversed pulse\n;sp28: f1 channel - shaped pulse 90 degree (Eburp2.1000)\n;sp29: f1 channel - shaped pulse 90 degree (Eburp2tr.1000)\n; for time reversed pulse\n;sp39: f3 channel - shaped pulse 180 degree (Bip720,50,20.1)\n;sp40: f3 channel - shaped pulse 180 degree (Reburp.1000)\n;sp26: f1 channel - shaped pulse 180 degree (Reburp.1000)\n;sp28: f1 channel - shaped pulse 90 degree (Eburp2.1000)\n;sp29: f1 channel - shaped pulse 90 degree (Eburp2tr.1000)\n; for time reversed pulse\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p16: homospoil\/gradient pulse [1 msec]\n;p19: gradient pulse 2 [500 usec]\n;p21: f3 channel - 90 degree high power pulse\n;p29: gradient pulse 3 [250 usec]\n;p41: f1 channel - 90 degree shaped pulse for excitation\n; Pc9_4_90.1000 (2.2ms at 600.13 MHz)\n;p42: f1 channel - 180 degree shaped pulse for refocussing\n; Reburp.1000 (1.4ms at 600.13 MHz)\n;p43: f1 channel - 90 degree shaped pulse for excitation\n; Eburp2.1000\/Eburp2tr.1000 (1.7ms at 600.13 MHz)\n;p56: f3 channel - 180 degree shaped pulse for inversion\n; Bip720,50,20.1 (500us at 600.13 MHz)\n;p57: f3 channel - 180 degree shaped pulse for refocussing\n; Reburp.1000 (1.6ms at 600.13 MHz)\n;p42: f1 channel - 180 degree shaped pulse for refocussing\n; Reburp.1000 (2.0ms at 600.13 MHz)\n;p43: f1 channel - 90 degree shaped pulse for excitation\n; Eburp2.1000\/Eburp2tr.1000 (1.92ms at 600.13 MHz)\n;p56: f3 channel - 180 degree shaped pulse for inversion\n;p57: f3 channel - 180 degree shaped pulse for refocussing\n;d0 : incremented delay (F1) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d11: delay for disk I\/O [30 msec]\n;d16: delay for homospoil\/gradient recovery\n;d25: 1\/(4J'(NH) [2.7 msec]\n;d26: 1\/(4J(NH) [2.7 msec]\n;cnst26: Call chemical shift (offset, in ppm) [101 ppm]\n;cnst41: compensation of chemical shift evolution during p41\n; Pc9_4_90.1000: 0.529\n;cnst43: compensation of chemical shift evolution during p43\n; Eburp2.1000: 0.69\n;cnst51: scaling factor for p41 to compensate for transition region\n; Pc9_4_90.1000: 1.172\n;cnst52: scaling factor for p42 to compensate for transition region\n; Reburp.1000: 1.426\n;cnst53: scaling factor for p43 to compensate for transition region\n; Eburp2.1000: 1.000\n;cnst54: H(N) chemical shift (offset, in ppm)\n;cnst55: H(N) bandwidth (in ppm)\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/(2 * SW(N)) = DW(N)\n;nd0: 2\n;ns: 2 * n\n;ds: >= 16\n;td1: number of experiments\n;FnMODE: echo-antiecho\n\n\n;for z-only gradients:\n;gpz1: 2%\n;gpz2: 21%\n;gpz3: -80%\n;gpz4: 5%\n;gpz5: 30%\n;gpz6: 45%\n;gpz7: 30.13%\n\n;use gradient files: \n;gpnam1: SMSQ10.32\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.32\n;gpnam5: SMSQ10.100\n;gpnam6: SMSQ10.100\n;gpnam7: SMSQ10.100\n\n\n\n ;preprocessor-flags-start\n;CALC_SP: for calculation of all bandselective Proton pulses based on cnst54 and cnst55\n; option -DCALC_SP (eda: ZGOPTNS)\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with \n; option -DLABEL_CN (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\t\t\t\t\t\t\t\t\t\t \n\n\t\t\t\t\t\t\t\t\t\t \n;Processing\n\n;PHC0(F1): 45.0\n\n\n\t\t\t\t\t\t\t\t\t\t \n;$Id: b_trosyetf3gpsi.3,v 1.1.2.2 2015\/03\/12 17:07:08 ber Exp $\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'b_trosyetf3gpsi.3.3d.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"c3236abb36d95505d6e32319b019e7b7c6ec2a41","subject":"sfhmqcf2gpph_1HT2.2.cw added - not working properly","message":"sfhmqcf2gpph_1HT2.2.cw added - not working properly\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"sfhmqcf2gpph_1HT2.2.cw","new_file":"sfhmqcf2gpph_1HT2.2.cw","new_contents":";SOFAST-HMQC for methyl 1H T2 measurement\n;with L2 filter\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf2\"\n\"d0=in0\/2-1.2732*p3\"\n\ndefine delay XI1\ndefine delay XI2\n\"TAU=d1-d11-20u-d12-50u-p3-d13-p16-d16\"\n\"DELTA1=d2-cnst39*p39\"\n\"DELTA2=d2-d12-4u-de\"\n\"XI1=d2*0.25-p40*0.5-p19-d19\"\n\"XI2=d2*0.25-p3-p40*0.5-p19-d19\"\n\ndefine delay vdmin\n\"vdmin=4*(p1+p3+4u+p17+d17)+2*p40\"\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\n\"acqt0=de\"\nbaseopt_echo\n\naqseq 312\n\n1 ze \n vdmin\n d11 pl12:f2\n2 d11 do:f2\n\n 20u\n \"d3=d2*0.25-p40-p19-d19+d0*0.5\"\n \"d20=vd\/4-p3-p17-d17\"\n \"d21=vd\/4-p3-0.5*p40\"\n \"d22=vd\/4-p3-p17-d17-0.5*p40\"\n \"d23=vd\/4-p3\"\n\n ; relaxation period\n ;\"TAU=d1-d11-20u-d12-50u-p3-d13-p16-d16\"\n TAU \n d12 pl1:f1 pl2:f2\n 50u UNBLKGRAD\n\n (p3 ph1):f2 ; crush eq'm 13C magnetisation\n d13\n p16:gp1\n d16\n\n ; start main sequence\n (p39:sp23 ph1):f1 ; INEPT\n ;\"DELTA1=d2-p39*cnst39\"\n DELTA1\n\n (p3 ph11):f2\n p19:gp3\n d19\n ;\"XI1=d2*0.25-p40*0.5-p19-d19\"\n XI1\n (center (p40:sp24 ph1):f1 (p4 ph1):f2 )\n p19:gp3\n d19\n ;\"XI2=d2*0.25-p3-p40*0.5-p19-d19\"\n ;\"d3=d2*0.25-p40-p19-d19+d0*0.5\"\n ;\"d20=vd\/4-p3-p17-d17\"\n (lalign (d3 p40:sp24 ph14):f1 (XI2 p3 ph12 d0 p3 ph13 d20):f2 )\n p17:gp4\n d17\n (p4 ph1):f2\n ;\"d21=vd\/4-p3-0.5*p40\"\n d21\n (p40:sp24 ph1):f1\n p17:gp4\n d17\n ;\"d22=vd\/4-p3-p17-d17-0.5*p40\"\n d22\n (p4 ph1):f2\n ;\"d23=vd\/4-p3\"\n d23\n\n ; back-transfer\n d12 pl12:f2\n 4u BLKGRAD\n DELTA2\n\n ; acquisition\n go=2 ph31 cpd2:f2 \n\n d11 do:f2 mc #0 to 2\n F1QF(ivd)\n F2PH(ip13, id0)\n\n ; repeat whole experiment\n lo to 2 times l0\n 4u do:f2\n 4u BLKGRAD\nexit \n \n\nph1= 0 \nph2= 1 \nph11=0 2\nph12=1 1 3 3\nph13=0\nph14=0 0 0 0 2 2 2 2\nph29=0\nph31=0 2\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;sp23: f1 channel - shaped pulse 120 degree\n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p17: gradient pulse [100 usec]\n;p19: gradient pulse [50 usec]\n;p22 : f3 channel - 180 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n; (or Q5.1000 (90o) (2.0ms at 600.13 MHz) )\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d3 : 1\/(8J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;d17: shorter delay for gradient recovery [100 usec]\n;d19: short delay for gradient recovery [100 usec]\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;cnst19: H(Me) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;l0: number of repeats for entire experiment\n;NS: 8 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz3: -40%\n;gpz4: 11%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SINE.10\n;gpnam4: SINE.10\n ;preprocessor-flags-start\n;SINGLEDWELL: for initial sampling delay of one dwell-time with \n;\t option -DSINGLEDWELL (eda: ZGOPTNS)\n;OFFRES_PRESAT: for off-resonance presaturation, set cnst21=o1(water)\n;\t option -DOFFRES_PRESAT (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n;$Id: hmqcphpr,v 1.4 2007\/04\/11 13:34:30 ber Exp $\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'sfhmqcf2gpph_1HT2.2.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"4ba1ca91266d85a62bafe82985d9edb229ba65e7","subject":"adding hqqcetpr.cw","message":"adding hqqcetpr.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hqqcetpr.cw","new_file":"hqqcetpr.cw","new_contents":"; HQQC (gradient-selected)\n; Chris Waudby Jul 2019\n;\n\n#include \n#include \n#include \n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf1\/2\"\n\"d0=in0\"\n\ndefine list gl1 = { 0.13 }\ndefine list gl2 = { 0.1 }\ndefine list gl3 = { -0.87 0.73 }\n\n\"DELTA1=d2-p16-d16\"\n;\"DELTA2=d2-p16-d16-d12-4u-de+0.6366*p1\"\n\"acqt0=0.6366*p1\"\nbaseopt_echo\n\n1 ze \n d11 pl12:f2\n2 d11 do:f2\n 4u BLKGRAD\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n# endif \/*OFFRES_PRESAT*\/\n\n d12 pl9:f1\n d1 cw:f1 ph29\n d13 do:f1\n 30u fq=0:f1\n\n d12 pl1:f1 pl2:f2\n 50u UNBLKGRAD\n (p3 ph1):f2\n 4u\n p16:gp1\n d16*2 \n\n (p1 ph1):f1\n\n ; note this is NOT an inept transfer - delays are 1\/2J - transfer to CxHyHzHz\n DELTA1 ; 1\/2J\n p16:gp2*gl1\n d16\n (center (p2 ph1):f1 (p3 ph1):f2 )\n p16:gp2*gl1\n d16\n DELTA1\n\n ; CxHyHzHz -> CxHyHxHx [4QC]\n p1 ph1\n d0\n p16:gp2*gl2\n d16\n (center (p2 ph1):f1 (p4 ph1):f2 )\n p16:gp2*gl2*-1\n d16\n p1 ph3\n\n p16:gp2*gl3\n d16\n DELTA1\n (center (p2 ph1):f1 (p3 ph1):f2 )\n p16:gp2*gl1\n d16 pl12:f2\n DELTA1 BLKGRAD\n\n go=2 ph31 cpd2:f2 \n d11 do:f2 mc #0 to 2 F1EA(gl3.inc, id0)\n 4u BLKGRAD\nexit \n \n \nph1=0 \nph3=2\nph29=0\nph31=0\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p22 : f3 channel - 180 degree high power pulse\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 80%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'hqqcetpr.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"f7de678e98b04e43f1d2cf1a205c0c4055da7b02","subject":"add sfhmqcnoesysfhmqcgpph_nnh.3d.cw","message":"add sfhmqcnoesysfhmqcgpph_nnh.3d.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"sfhmqcnoesysfhmqcgpph_nnh.3d.cw","new_file":"sfhmqcnoesysfhmqcgpph_nnh.3d.cw","new_contents":";3D NNH SFHMQC-NOESY-SFHMQC\n;for amide-amide NOES\n;Option for NUS using Topspin 3\n;Chris W, Nov 2020\n\n;F1(H) -> F2(N[mq],t1) ---NOE--> F1(H) -> F2(N[mq],t2) -> F1(H,t3)\n;\n;Indirect evolution order is t2, t1 (15Ndir, 15Nnoe)\n;Uses half-dwell first-point delay by default in all indirect dims\n;Option for off-res presat\n;Removal of 15N equilibrium magnetisation\n;Delays adjusted for zero first-order phase correction in acqusition dim\n\n\n;$CLASS=HighRes\n;$DIM=3D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"p22=p21*2\"\n\n\"cnst4=92\"\n\"d2=1s\/(cnst4*2)\"\n\n\"d11=30m\" ; for disk access\n\n\n\n;------------options for first (in transfer pathway) 15N dim (F1)\n\"in0=inf1\"\t\t; first 15N dim \n\"d0=in0\/2-p3*4\/3.1415\"\n\n;------------options for second (in transfer pathway) 15N dim (F2)\n\"in10=inf2\"\t\t; second 15N dim\n\"d10=in10\/2-p3*4\/3.1415\"\n\n\n; place pulses on-resonance\n\"spoff23=0\"\n\"spoff24=0\"\n\"spoff25=0\"\n;\"spoff23=bf1*(cnst19\/1000000)-o1\"\n;\"spoff24=bf1*(cnst19\/1000000)-o1\"\n;\"spoff25=bf1*(cnst19\/1000000)-o1\"\n\n\"TAU=d8-p16*2-d16*2-p21-8u\" ; noe mixing time\n\n\n; delays for first SFHMQC\n\"DELTA1=d2-p41*cnst39-4u-p16-d16\"\n\n; delays for second SFHMQC\n\"DELTA2=d2-p16-d16-p39*cnst39\"\n\"DELTA3=p39*cnst39-4u\"\n\"acqt0=0\"\n\naqseq 321\n\n1 ze\n d11 pl26:f3\n 4u BLKGRAD\n2 d11 do:f3\n d1 pl3:f3\n 50u UNBLKGRAD\n\n;-------------------------kill equm 15N magnetisation\n\n (p21 ph1):f3\n 4u\n p16:gp1\n d16*2\n\n;-------------------------start first 15N HMQC element\n\n (p41:sp25 ph11):f1\n 4u\n p16:gp2\n d16\n\n ; 15N F1 evolution (MQ)\n (center (p40:sp24 ph2):f1 (p8:sp13 ph1):f2 (DELTA1 p21 ph12 d0 p21 ph1 DELTA1):f3 )\n\n 4u\n p16:gp2\n d16\n (p41:sp25 ph1):f1\n\n;------------------------start NOE period\n 4u\n p16:gp3*0.71\n d16\n (p21 ph1):f3\n 4u\n p16:gp3\n d16\n\n\n TAU\n\n\n;------------------------start second 13C HMQC element (120o excitation)\n (p39:sp23 ph1):f1\n p16:gp4\n d16\n\n (center (p40:sp24 ph2):f1 (p8:sp13 ph1):f2 (DELTA2 p21 ph13 d10 p21 ph1 DELTA2):f3 )\n\n DELTA3\n p16:gp4\n d16 pl26:f3\n 4u BLKGRAD\n go=2 ph31 cpd3:f3\n\n d11 do:f3 mc #0 to 2\n F2PH(ip13, id10)\n F1PH(rp13 & rd10 & ip12, id0)\n 4u BLKGRAD\n\nexit\n\n\nph1= 0\nph2= 1\nph11=0 0 0 0 2 2 2 2\nph12=0 2\nph13=0 0 2 2\nph31=0 2 2 0 2 0 0 2\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse [1 msec]\n;p19: second gradient pulse [250 usec]\n;p22: f3 channel - 180 degree high power pulse\n;p28: f1 channel - trim pulse [1 msec]\n;d0 : incremented delay (4D)\n;d10: incremented delay (4D)\n;d20: decremented delay (4D)\n;d28: incremented delay (4D)\n;d30: incremented delay (4D)\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d8 : mixing time\n;d11: delay for disk I\/O [45 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(H)\n;inf2: 1\/SW(C) = 2 * DW(C)\n;inf3: 1\/SW(C) = 2 * DW(C)\n;in0: 1\/(2 * SW(C)) = DW(C)\n;in10: 1\/(2 * SW(C)) = DW(C)\n;in30: 1\/(2 * SW(H)) = DW(H)\n;nd0: 2\n;nd10: 2\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments in F1\n;td2: number of experiments in F2\n;FnMODE: States-TPPI (or States) in F1\n;FnMODE: States-TPPI (or States) in F2\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o)\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 \/ Reburp\n;p41: f1 channel - 90 degree shaped pulse for excitation\n; Pc9_4_90.1000 \n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 29%\n;gpz3: 23%\n;gpz4: 13%\n;gpz5: 43%\n;gpz6: 19%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SINE.50\n;gpnam3: SINE.100\n;gpnam4: SINE.100\n;gpnam5: SINE.50\n;gpnam6: SINE.100\n\n ;preprocessor-flags-start\n;NUS: for non-uniform sampling (Topspin 3)\n ;preprocessor-flags-end\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'sfhmqcnoesysfhmqcgpph_nnh.3d.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"01895dae117ea14b872fb2019ce0c9ea0ebbc465","subject":"adding cpmghmqcet.cw","message":"adding cpmghmqcet.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"cpmghmqcet.cw","new_file":"cpmghmqcet.cw","new_contents":";CPMG-HMQC with gradient selection\n;hmqcet.cw\n;1H,13C HMQC\n;phase sensitive using Echo\/Anti-Echo (Hurd & John 1991)\n; Modern Instrumental Analysis, edited by Satinder Ahuja, Neil Jespersen, p286\n;with decoupling during acquisition\n;\n;modified Chris Waudby 25\/11\/18\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\"d11=30m\"\n\"d12=20u\"\n\"d21=1s\/(cnst2*2)\"\n\"p2=p1*2\"\n\n\"in0=inf1\/2\"\n\n\"d0=3u\"\n\"DELTA1=d21\/32-larger(p1,p3)\"\n\"DELTA=DELTA*2\"\n\n\"DELTA2=p17+d17-p1*0.6366\"\n\"TAU=p3*0.6366+p17+d17-p1-d0\"\n\"acqt0=0\"\nbaseopt_echo\n\n1 ze\n d11 pl12:f2\n2 d1 do:f2\n d12 pl1:f1 pl2:f2\n 50u UNBLKGRAD\n\n ; purge equilibrium 13C\n (p3 ph1):f2\n 4u\n p16:gp3\n d16\n\n ; begin main sequence\n (p1 ph1):f1\n\n#ifdef CPMG1\n; phases: x y x y y x y x -x -y -x -y -y -x -y -x\n; 1 2 1 2 2 1 2 1 3 4 3 4 4 3 4 3\nDELTA1\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA1\n#else\n d21\n#endif \/* CPMG1 *\/\n\n ; begin t1 period\n (p3 ph13):f2\n\n ; first spin-echo for gradient selection\n p17:gp1\n d17\n (p4 ph1):f2\n TAU\n\n ; t1 and central refocusing pulse\n d0\n (p2 ph12):f1\n d0\n\n ; second spin-echo for gradient selection\n TAU\n (p4 ph1):f2\n p17:gp1\n d17\n (p3 ph14):f2\n ; end t1 period\n\n#ifdef CPMG2\n; phases: x y x y y x y x -x -y -x -y -y -x -y -x\n; 1 2 1 2 2 1 2 1 3 4 3 4 4 3 4 3\nDELTA1\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA1\n#else\n d21\n#endif \/* CPMG2 *\/\n\n ; extra spin-echo for gradient selection\n p17:gp2*EA\n d17 pl12:f2\n (p2 ph1):f1\n DELTA2 BLKGRAD\n\n ; acqusition\n go=2 ph31 cpd2:f2\n d1 do:f2 mc #0 to 2\n F1EA(igrad EA, id0 & ip13*2 & ip31*2)\nexit\n\n\nph1=0\nph2=1\nph3=2\nph4=3\nph12=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph13=0 2\nph14=0 0 2 2\nph31=0 2 2 0 2 0 0 2\n\n\n;pl2 : f2 channel - power level for pulse (default)\n;pl12: f2 channel - power level for CPD\/BB decoupling (low power)\n;p16: homospoil\/gradient pulse [1 msec]\n;p1: f1 channel - 90 degree high power pulse\n;p3: f2 channel - 90 degree high power pulse\n;d0 : incremented delay (2D) = in0\/2-p3*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(2J)NH\n;cnst2: = J(CH) [125 Hz for methyls]\n;inf1: 1\/SW(C) = 2 * DW(C)\n;in0: 1\/ SW(C) = 2 * DW(C)\n;nd0: 1\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: Echo-AntoEcho\n;cpd2: decoupling according to sequence defined by cpdprg2: garp4\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;use gradient ratio:\tgp 1 : gp 2\n;\t\t\t 40 : 20.1\n\n\n;for z-only gradients:\n;gpz1: 40%\n;gpz2: 20.1%\n;gpz3: 31%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'cpmghmqcet.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"2252240564409b349946c401f2f889025f95ec1c","subject":"start writing hisqcetgpsp.cw sequence","message":"start writing hisqcetgpsp.cw sequence\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hisqcetgpsp.cw","new_file":"hisqcetgpsp.cw","new_contents":";hisqcctetgpsp\n; 13C in-phase HSQC\n; starting with equilibrium 13Cz magnetisation\n;\n;avance-version (15\/02\/27)\n;HSQC\n;2D H-1\/X correlation via double inept transfer\n;phase sensitive using Echo\/Antiecho-TPPI gradient selection\n;with decoupling during acquisition\n;constant time version\n;using trim pulses in inept transfer\n;using shaped pulses for inversion on f2 - channel\n;\n;(G.W. Vuister & A. Bax, J. Magn. Reson. 98, 428-435 (1992))\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\"d3=1s\/(cnst2*6)\"\n\"d4=1s\/(cnst2*4)\"\n\"d11=30m\"\n\"d12=20u\"\n\n\n\"d0=3u\"\n\n\"in20=inf1\/4\"\n\"in21=inf1\/4\"\n\"in22=inf1\/4\"\n\"in23=inf1\/4\"\n\n\n\"d20=d2\/4-p14\/2-p3*0.6366\"\n\"d21=d2\/4-p14\"\n\"d22=d2\/4-p14\"\n\"d23=d2\/4-p14\/2-p3*0.6366-d3*2\"\n\"TAU=d3*2-p16-d16-4u\"\n\n\n;\"td1=tdmax(td1,d20*2,in20)\"\n\n\n\"DELTA1=d4-larger(p2,p8)\/2-p16-de-8u\"\n\"DELTA2=d4-larger(p2,p8)\/2-4u-p16-d16\"\n;\"DELTA3=d3-larger(p2,p8)\/2-4u-p19-d16\"\n\"DELTA3=d3-larger(p2,p14)\/2-4u-p19-d16\"\n\"DELTA4=d4-larger(p2,p8)\/2-p1*2\/PI-4u-p16-d16\"\n\n\n\"spoff3=0\"\n\"spoff5=bf2*(cnst21\/1000000)-o2\"\n\"spoff13=0\"\n\n\n\"acqt0=0\"\nbaseopt_echo\n\n\n1 ze \n d11 pl12:f2 pl3:f3\n2 d1 do:f2\n\n 4u UNBLKGRAD\n 4u pl1:f1 pl2:f2\n\n#ifdef C13START\n ; purge equilibrium 1H magnetisation\n (p1 ph1)\n 4u\n p16:gp0\n d16\n#else\n ; purge equilibrium 13C magnetisation\n (p3 ph1):f2\n 4u\n p16:gp0\n d16\n\n ; first INEPT\n (p1 ph1)\n 4u\n p16:gp4\n d16\n DELTA2 pl0:f2\n (center (p2 ph1) (p8:sp13 ph6):f2 )\n DELTA2 pl2:f2\n p16:gp4\n d16\n (p1 ph2)\n ; zz filter\n 4u\n p16:gp3*-0.8\n d16\n ; second INEPT\n (p3 ph1):f2\n 4u\n p19:gp4\n d16\n DELTA3 pl0:f2\n ;(center (p2 ph1) (p8:sp13 ph6):f2 )\n (center (p2 ph1) (p14:sp3 ph6):f2 )\n DELTA3 pl2:f2\n p19:gp4\n d16\n 4u\n (p3 ph2):f2\n#endif \/*C13START*\/\n\n#ifdef ZFILTER\n 4u\n p16:gp0*1.1\n d16\n#endif\n\n ; CT t1 evolution (with 1H and 15N CPD)\n 4u pl8:f1 pl16:f3\n (p11 ph2):f1\n 0.1u cpds1:f1 cpds3:f3\n\n (p3 ph3):f2\n d20\n (p14:sp5 ph1):f2\t; CO 180\n d21\n (p14:sp3 ph5):f2\t; Cali 180\n d22\n (p14:sp5 ph1):f2\t; CO 180\n d23\n TAU do:f1\n 4u do:f3\n p16:gp1*EA\n d16 pl1:f1 pl2:f2\n#ifdef ZZFILTER\n (p3 ph4):f2\n ; zz filter\n 4u\n p16:gp3\n d16\n (p1 ph1)\n#else\n (ralign (p1 ph1) (p3 ph4):f2 )\n#endif \/*ZZFILTER*\/\n ; back-transfer\n 4u\n p16:gp5\n d16\n DELTA4 pl0:f2\n (center (p2 ph1) (p8:sp13 ph1):f2 )\n 4u\n p16:gp2\n DELTA1 pl12:f2\n 4u BLKGRAD\n go=2 ph31 cpd2:f2 \n d1 do:f2 mc #0 to 2 \n F1EA(calgrad(EA), caldel(d20, -in20) & caldel(d21, -in21) & caldel(d22, +in22) & caldel(d23, +in23) & calph(ph3, +180) & calph(ph31, +180))\nexit \n \n\nph1=0\nph2=1\nph3=0 2\nph4=0 0 0 0 2 2 2 2\nph5=0 0 2 2\nph6=0\nph31=0 2 0 2 2 0 2 0\n\n\n;pl0 : 0W\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;sp3 : f2 channel - shaped pulse 180 degree (on resonance)\n;sp5 : f2 channel - shaped pulse 180 degree (off resonance)\n;sp13: f2 channel - shaped pulse 180 degree (adiabatic)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p14: f2 channel - 180 degree shaped pulse\n;p16: homospoil\/gradient pulse\n;p22: f3 channel - 180 degree high power pulse\n;p28: f1 channel - trim pulse [1 msec]\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d4 : 1\/(4J)XH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d20 : = d23\n;d2: d2 = T : 26.6 or 53.2 msec\n; T (constant time period) = n\/J(CC)\n;cnst2: = J(XH)\n;cnst21: CO chemical shift (offset, in ppm)\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;in20: = in0\n;nd0: 2\n;ns: 4 * n\n;ds: 32\n;td1: number of experiments\n;FnMODE: echo-antiecho\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;use gradient ratio: gp 1 : gp 2\n; 80 : 20.1 for C-13\n; 80 : 8.1 for N-15\n\n;for z-only gradients:\n;gpz1: 80%\n;gpz2: 30.1% for C-13\n;gpz3: 35% (zz filters)\n;gpz4: 13% (180 refocusing)\n;gpz5: 10% (180 refocusing)\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n\n\n\n\n;$Id: hsqcctetgpsp,v 1.8.2.1 2015\/03\/03 11:21:23 ber Exp $\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'hisqcetgpsp.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"09fc11948e3bfd8ac50b018ec35a736af544ef52","subject":"adding noesynoesypr3d.cw","message":"adding noesynoesypr3d.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"noesynoesypr3d.cw","new_file":"noesynoesypr3d.cw","new_contents":";noesynoesypr3d.cw\n; with option for 13C\/15N decoupling\n;avance-version (12\/01\/11)\n;3D sequence with\n; homonuclear correlation via dipolar coupling \n; dipolar coupling may be due to noe or chemical exchange.\n;phase sensitive (t1 and t2)\n;with presaturation during relaxation delay and mixing time\n;\n;$CLASS=HighRes\n;$DIM=3D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n\n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\n\"in0=inf1\"\n\"in10=inf2\"\n\n\"d0=in0\/2-p1*4\/3.1416-1u\"\n\"d10=in10\/2-p1*4\/3.1416-1u\"\n\n\"acqt0=-p1*2\/3.1416\"\n\naqseq 312\n\n\n1 d11 ze\n#ifdef LABEL_CN\n d11 pl12:f2 pl26:f3\n2 d11 do:f2 do:f3\n#else\n d11\n2 d11\n#endif\n d12 pl9:f1\n d1 cw:f1 ph29\n d13 do:f1\n d12 pl1:f1\n p1 ph1\n#ifdef LABEL_CN\n d0 cpd2:f2 cpd3:f3\n 1u do:f2 do:f3\n#else\n d0\n 1u\n#endif\n p1 ph2\n d12 pl9:f1\n d8 cw:f1\n d13 do:f1\n d12 pl1:f1\n p1 ph3\n#ifdef LABEL_CN\n d10 cpd2:f2 cpd3:f3\n 1u do:f2 do:f3\n#else\n d10\n 1u\n#endif\n p1 ph4\n d12 pl9:f1\n d20 cw:f1\n d13 do:f1\n d12 pl1:f1\n p1 ph5\n#ifdef LABEL_CN\n go=2 ph31 cpd2:f2 cpd3:f3\n d11 do:f2 do:f3 mc #0 to 2 \n#else\n go=2 ph31\n f11 mc #0 to 2\n#endif\n F1PH(calph(ph1, +90) & calph(ph29, +90), caldel(d0, +in0)) \n F2PH(calph(ph3, +90), caldel(d10, +in10))\n#ifdef LABEL_CN\n d11 do:f2 do:f3\n#endif\nexit \n \n\nph1=0 2\nph2=0\nph3=0\nph4=0 0 2 2\nph5=0\nph29=0\nph31=0 2 2 0\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;p1 : f1 channel - 90 degree high power pulse\n;d0 : incremented delay (F1 in 3D)\n;d1 : relaxation delay; 1-5 * T1\n;d8: first mixing time\n;d10: incremented delay (F2 in 3D)\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d20: second mixing time\n;inf1: 1\/SW(H) = 2 * DW(H)\n;inf2: 1\/SW(H) = 2 * DW(H)\n;in0: 1\/(1 * SW(H)) = 2 * DW(H)\n;nd0: 1\n;in10: 1\/(1 * SW(H)) = 2 * DW(H)\n;nd10: 1\n;ns: 4 * n\n;ds: 32\n;td1: number of experiments in F1\n;td2: number of experiments in F2\n;FnMODE: States-TPPI (or TPPI) in F1\n;FnMODE: States-TPPI (or TPPI) in F2\n\n;for older datasets use AQORDER : 3 - 1 - 2\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n;PHC0(F2): 90\n;PHC1(F2): -180\n;FCOR(F2): 1\n\n\n\n;$Id: noesynoesypr3d,v 1.5 2012\/01\/31 17:49:28 ber Exp $\n\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'noesynoesypr3d.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"0a498c7b3fc2c53b5e00b214fa5351ca4fd4c839","subject":"adding waterlogsy","message":"adding waterlogsy\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"wlogsy.cw","new_file":"wlogsy.cw","new_contents":";Water-LOGSY sequence for ligand-screening\n;Water inversion using e-PHOGSY element with water-selective ReBURP pulse\n;Suppression of auto-relaxed signals via phase-cycling of ReBURP pulse\n; and 180deg pulse during mixing time\n;Gradients during mixing time to prevent radiation damping\n;Water returned to z at end of sequence\n;Water suppression using excitation sculpting with gradients\n;Full EXORCYCLE on soft 180--hard 180 pulse pairs in water-DPFGSE element\n;With spin-lock period for suppression of receptor signals\n;John K, Jan 2012\n\n;C. Dalvit & U. Hommel, J. Magn. Reson. Ser. B 109, 334-338 (1995)\n;C. Dalvit et al, J. Biomol. NMR 18, 65-68 (2000)\n;C. Dalvit et al, J. Biomol. NMR 21, 349-359 (2001)\n\n;T.-L. Hwang & A.J. Shaka, J. Magn. Reson. Ser. A 112 275-279 (1995)\n;\n;$CLASS=HighRes\n;$DIM=1D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"d18=0\"\t\t; comment out to allow manual setting of d18\n\n\"TAU=0.5*(d8-p2-p16-d16-100u)\"\n\n\"TAU1=de+0.63662*p1+50u\"\n\n\"l0=1\"\n\n\"p29=d29\"\n\n1 ze\n2 d11\n d12 pl1:f1 BLKGRAD\n d1\n 50u UNBLKGRAD\n\n; e-PHOGSY\n\n (p1 ph1):f1\n p19:gp1\n d16 pl0:f1\n d18\n (p32:sp22 ph2:r):f1\n d18\n p19:gp1\n d16 pl1:f1\n (p1 ph3):f1\n\n; Mixing time\n\n p16:gp2\n d16\n TAU gron0\n 50u groff\n (p2 ph1):f1\n 10u\n TAU gron0*-1\n 40u groff\n\n; Spin-lock\n\n (p1 ph10):f1\n 4u pl10:f1\n (p29 ph11):f1\n 4u pl1:f1\n (p1 ph12):f1\n p16:gp5\n d16\n\n; Water flipback\/down\n\n d12 pl0:f1\n if \"l0%2 == 1\"\n {\n (p11:sp1 ph4:r):f1\t\t; flipback (phase +x), -z -> y\n }\n else\n {\n (p11:sp21 ph14:r):f1\t; flipdown (phase -x), +z -> y\n }\n 4u iu0\n d12 pl1:f1\n\n; water-DPFGSE\n\n (p1 ph5):f1\n \n 50u\n p16:gp3\n d16 pl0:f1\n (p12:sp11 ph6:r):f1\t\t; 180deg flipdown\n d12 pl1:f1\n (p2 ph7):f1\n p16:gp3\n d16 \n\n TAU1\n\n p16:gp4\n d16 pl0:f1\n (p12:sp11 ph8:r):f1\t\t; 180deg flipdown\n d12 pl1:f1\n (p2 ph9):f1\n p16:gp4\n d16\n\n go=2 ph31\n d11 mc #0 to 2 F0(zd)\n d13 BLKGRAD\n\nexit\n\n\nph1= 0\nph2= 0 1 2 3\nph3= 0\nph4= 0 2 0 2\t; 90 deg flipback (0 _ 0 _)\nph14=0 2 0 2\t; 90 deg flipdown (_ 2 _ 2)\nph5= 0\n\nph6= 0 0 0 0 2 2 2 2 0 0 0 0 2 2 2 2\n 1 1 1 1 3 3 3 3 1 1 1 1 3 3 3 3\nph7= 2 2 2 2 0 0 0 0 2 2 2 2 0 0 0 0\n 3 3 3 3 1 1 1 1 3 3 3 3 1 1 1 1\n\nph8= 0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2 \n 0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\n 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3\n 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3\nph9= 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 \n 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0\n 3 3 3 3 3 3 3 3 1 1 1 1 1 1 1 1\n 3 3 3 3 3 3 3 3 1 1 1 1 1 1 1 1\n\nph10=1\nph11=0\nph12=3\n\nph31=0 2 0 2 0 2 0 2 0 2 0 2 0 2 0 2\n 2 0 2 0 2 0 2 0 2 0 2 0 2 0 2 0\n 2 0 2 0 2 0 2 0 2 0 2 0 2 0 2 0\n 0 2 0 2 0 2 0 2 0 2 0 2 0 2 0 2\n \n \n\n\n;pl0 : 120dB\n;pl1 : f1 channel - power level for pulse (default)\n;pl10 : f1 channel - power level for spin-lock\n;sp1 : f1 channel - shaped pulse 90 degree [flipback]\n;sp11 : f1 channel - shaped pulse 180 degree [flipdown]\n;sp21 : f1 channel - shaped pulse 90 degree [flipdown]\n;sp22 : f1 channel - shaped pulse 180 degree [e-PHOGSY]\n;spnam1 : Sinc.1000\n;spnam11 : Squa100.1000\n;spnam21 : Sinc.1000\n;spnam22 : Reburp.1000\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p11: f1 channel - 90 degree shaped pulse (ESnob.1000) [4 msec]\n;p12: f1 channel - 180 degree shaped pulse (Squa100.1000) [2 msec]\n;p32: f1 channel - 180 degree shaped pulse (Reburp.1000) [5-25 msec]\n;p16: homospoil\/gradient pulse\t\t\t [1 msec]\n;p19: gradient pulse in e-PHOGSY\t\t [1 msec]\n;d1 : relaxation delay; 1-5 * T1\t\t [2-5 sec]\n;d8 : mixing time\t\t\t\t [1-2 sec]\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery [200 usec]\n;d18: delay for attenuation of receptor resonances at water shift\n;d29: spin-lock time\t\t\t\t [20-200 msec]\n;NS: 16 * n, total number of scans: NS * TD0\n;DS: 8\n\n\n;for z-only gradients:\n;gpz0: 2%\n;gpz1: 17%\n;gpz2: 43%\n;gpz3: 31%\n;gpz4: 13%\n;gpz5: 37%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'wlogsy.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"80c4c24cebbe16d33d45eb0f5d99ad0d02d2297b","subject":"adding cpmghmqc.cw (untested)","message":"adding cpmghmqc.cw (untested)\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"cpmghmqc.cw","new_file":"cpmghmqc.cw","new_contents":";cpmghmqcph\n;CPMG-HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum coherence\n;xy16 CPMG blocks during coherence transfers\n; turn on using -DCPMG1 and -DCPMG2\n;phase sensitive\n;with decoupling during acquisition\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"d2=1s\/(cnst2*2)\"\n\"DELTA1=d2\/32-larger(p1,p3)\"\n\"DELTA=DELTA*2\"\n\n\"in0=inf1\/2\"\n\"d0=in0\/2-p1-p3*0.6366\"\n\n\"acqt0=0.6366*p1\"\nbaseopt_echo\n\n\n\n1 ze \n 4u pl1:f1 pl2:f2\n2 d1 do:f2\n\n 4u pl2:f2\n 50u UNBLKGRAD\n (p3 ph1):f2 ; crush eq'm magnetisation\n 20u\n p16:gp1\n d16\n 4u BLKGRAD\n \n p1 ph1\n\n#ifdef CPMG1\n; phases: x y x y y x y x -x -y -x -y -y -x -y -x\n; 1 2 1 2 2 1 2 1 3 4 3 4 4 3 4 3\nDELTA1\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA1\n#else\n d2\n#endif \/* CPMG1 *\/\n\n p3:f2 ph13\n d0\n p2 ph12\n d0\n p3:f2 ph14\n\n#ifdef CPMG2\n; phases: x y x y y x y x -x -y -x -y -y -x -y -x\n; 1 2 1 2 2 1 2 1 3 4 3 4 4 3 4 3\nDELTA1\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph2):f1 (p4 ph2):f2 ) ; y\nDELTA\n(center (p2 ph1):f1 (p4 ph1):f2 ) ; x\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA\n(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y\nDELTA\n(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x\nDELTA1 pl12:f2\n#else\n d2 pl12:f2\n#endif \/* CPMG2 *\/\n\n go=2 ph31 cpd2:f2 \n d1 do:f2 mc #0 to 2 F1PH(calph(ph13, +90), caldel(d0, +in0))\nexit \n \n\nph1=0 \nph2=1\nph3=2\nph4=3\nph12=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph13=0 2\nph14=0 0 2 2 \nph31=0 2 2 0 2 0 0 2\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)XH\n;d11: delay for disk I\/O [30 msec]\n;d13: short delay [4 usec]\n;cnst2: = J(XH)\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;ns: 16 * n\n;ds: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n\n;$Id: hmqcph,v 1.6 2012\/01\/31 17:49:23 ber Exp $\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'cpmghmqc.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"1560ce75f9c312b6727630ab1cf355b52ac9e0c3","subject":"add hsqcfpf3gpphwgia.cw","message":"add hsqcfpf3gpphwgia.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hsqcfpf3gpphwgia.cw","new_file":"hsqcfpf3gpphwgia.cw","new_contents":";Modified to use half-dwell initial sampling delay by default (May 2013)\n;\n;With in-phase\/anti-phase element, JK, July 2012\n;Crushing equm 15N magnetisation\n;\n;Without refocusing for 0,0 phase correction\n;Option for either (90,-180) or (180,-360) phase correction\n;Option for carbon decoupling\n;Assumes p8 > p2\n\n;With gradients during t1 to keep water along z\n;With separate shape\/power level for second water pulse in WATERGATE (flip-back)\n;Renamed: hsqcfpf3gpphwg.3 --> hsqcfpf3gpphwg.3.jk (19\/1\/12)\n;\n;hsqcfpf3gpphwg\n;avance-version (07\/06\/20)\n;HSQC\n;2D H-1\/X correlation via double inept transfer\n;phase sensitive\n;with decoupling during acquisition\n;using f3 - channel\n;using flip-back pulse\n;water suppression using watergate sequence\n;similar to fhsqc \n;(use parameterset )\n;\n;G. Bodenhausen & D.J. Ruben, Chem. Phys. Lett. 69, 185 (1980)\n;M. Piotto, V. Saudek & V. Sklenar, J. Biomol. NMR 2, 661 - 666 (1992)\n;V. Sklenar, M. Piotto, R. Leppik & V. Saudek, J. Magn. Reson.,\n; Series A 102, 241 -245 (1993)\n;S. Mori, C. Abeygunawardana, M. O'Neil-Johnson & P.C.M. van Zijl,\n; J. Magn. Reson. B 108, 94-98 (1995)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n \n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\"d11=30m\"\n\"d12=20u\"\n\"d26=1s\/(cnst4*4)\"\n\n\n\"in0=inf1\/4\"\n\n\"DELTA1=d26-p16-d16\"\n\"DELTA2=d26-p19-d16-p11-12u\"\n\"DELTA5=d26-p19-d16-p11-12u-de+0.63662*p1\"\n\n\"DELTA3=d26\/2-p19-d16-10u\"\n\"DELTA4=d26-p19-d16-10u\"\n\n# ifdef SINGLEDWELL\n \"d0=in0-0.5*(10u+0.63622*p21)\"\n# else\n \"d0=in0\/2-0.5*(10u+0.63622*p21)\"\n# endif \/*SINGLEDWELL*\/\n\n\"l0=1\"\n\n\n1 ze \n d11 pl16:f3\n2 d11 do:f3\n\n# ifdef LABEL_CN\n if \"4*d0-24u > p8\"\n {\n d12 \n \"d60=d0-0.25*p8\"\n }\n d12 pl0:f2\n# endif \/*LABEL_CN*\/\n\n d1\n\n3 d12 pl1:f1 pl3:f3\n 50u UNBLKGRAD\n (p21 ph1):f3\n p16:gp1\n d16\n (p21 ph2):f3\n p16:gp1*0.7\n d16*2\n\n (p1 ph1)\n p16:gp2\n d16\n DELTA1\n (center (p2 ph2) (p22 ph6):f3 )\n DELTA1\n p16:gp2\n d16\n (p1 ph2) \n\n 4u pl0:f1\n (p11:sp11 ph8:r):f1\t; flipback(-x), -y -> +z\n 4u\n p16:gp3\n d16 pl1:f1\n\n; in-phase\/anti-phase element\n\n if \"l0 %2 == 1\" ; in-phase (refocusing)\n {\n (p21 ph10):f3\n d26*0.5\n (p2 ph5):f1\n 10u\n DELTA3\n p19:gp4\n d16\n (p22 ph1):f3\n 10u\n p19:gp4\n d16\n DELTA3\n (p2 ph5):f1\n d26*0.5\n (p21 ph10):f3\n }\n else ; anti-phase (evolving)\n {\n (p21 ph10):f3\n DELTA4\n 10u\n p19:gp4\n d16\n (p2 ph5):f1\n 2u\n (p22 ph1):f3\n 10u\n p19:gp4\n d16\n DELTA4\n (p2 ph5):f1\n 2u\n (p21 ph11):f3\n }\n\n; end of IPAP element\n\n 10u\n p16:gp5\n d16\n\n# ifdef LABEL_CN\n\n if \"4*d0-24u < p8\"\n { \n (p21 ph3):f3\n 2u\n d0 gron0\n d0 gron0*-1\n 8u groff\n 2u\n d0 gron0\n d0 gron0*-1\n 8u groff\n (p21 ph4):f3\n }\n else\n {\n (p21 ph3):f3\n 2u\n d60 gron0\n d60 gron0*-1\n 8u groff\n (p8:sp13 ph1):f2\n 2u\n d60 gron0\n d60 gron0*-1\n 8u groff\n (p21 ph4):f3\n }\n\n# else\n\n (p21 ph3):f3\n 2u\n d0 gron0\n d0 gron0*-1\n 8u groff\n 2u\n d0 gron0\n d0 gron0*-1\n 8u groff\n (p21 ph4):f3\n\n# endif \/*LABEL_CN*\/\n\n 4u\n p16:gp6\n d16 pl0:f1\n (p11:sp1 ph7:r):f1\t; flipdown(-x), z -> y\n 4u\n 4u pl1:f1\n\n (p1 ph1) \n 4u\n p19:gp7\n d16\n DELTA2 pl0:f1\n (p11:sp1 ph7:r):f1\t; flipdown(-x), z -> y\n 4u\n 4u pl1:f1\n (center (p2 ph1) (p22 ph1):f3 )\n 4u pl0:f1\n (p11:sp11 ph9:r):f1\t; flipback(-x), -y -> z\n 4u\n p19:gp7\n d16\n DELTA5 pl16:f3\n 4u BLKGRAD\n\n go=2 ph31 cpd3:f3\n d11 do:f3 mc #0 to 2 \n\tF1I(iu0, 2)\n\tF1PH(ip3 & ip6, id0)\nexit \n \n\nph1=0\nph2=1\nph3=0 2\nph4=0 0 2 2\nph5=0 0 0 0 2 2 2 2\nph6=0\nph7=2\nph8=2\nph9=2\nph10=0\nph11=1\nph31=0 2 2 0\n\n\n;pl0 : 120dB\n;pl1 : f1 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl16: f3 channel - power level for CPD\/BB decoupling\n;sp1: f1 channel - shaped pulse 90 degree (flip-down)\n;sp11: f1 channel - shaped pulse 90 degree (flip-back)\n;sp13: f2 channel - shaped pulse 180 degree (adiabatic)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p11: f1 channel - 90 degree shaped pulse\n;p16: homospoil\/gradient pulse\n;p19: second homospoil\/gradient pulse\n;p21: f3 channel - 90 degree high power pulse\n;p22: f3 channel - 180 degree high power pulse\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d26 : 1\/(4J)YH\n;cnst4: = J(YH)\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd3: decoupling according to sequence defined by cpdprg3\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz0: 1-2%\n;gpz1: 47%\n;gpz2: 13%\n;gpz3: 31%\n;gpz4: 17%\n;gpz5: 41%\n;gpz6: 47%\n;gpz7: 53%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n;gpnam6: SMSQ10.100\n;gpnam7: SMSQ10.100\n\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with\n; option -DLABEL_CN (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n\n;$Id: hsqcfpf3gpphwg,v 1.6.2.1 2007\/07\/04 13:41:19 ber Exp $\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'hsqcfpf3gpphwgia.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"8adb3b726ed7d286bdc81ee65df1b46019036c16","subject":"adding selope sequence","message":"adding selope sequence\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"selope2d.cw","new_file":"selope2d.cw","new_contents":";SELOPE_2D.js\n;2D 1H-1H correlation experiment using selective excitation and J-tranfer \n;J. Schlagnitweit, E. Steiner, H. Karlsson, K. Petzold\n;2017\n\n\nprosol relations=\n\n#include \n#include \n#include \n\n\"p2=p1*2\"\n\"d12=20u\"\n\n;\"spoff4=bf1*(cnst21\/1000000)-o1\" \n\"spoff4=0\"\n\"cnst28=0\"\n\n\"TAU=de+p1*2\/3.1416+50u\"\n\"acqt0=0\"\nbaseopt_echo\n\n\"d0=3u\"\n\"in0=inf1\"\n\n\n\n1 ze \n2 30m\n\n d1 fq=cnst28:f1 ; on-resonance on signals of interest\n 50u ;UNBLKGRAD\n\n; 1u\n; p16:gp5\n; d16\n; 1u pl0:f1\n; (p13:sp4 ph23):f1 ; 1u pl1:f1\n; p1 ph10\n; 1u\n; p16:gp3\n; d16 pl0:f1\n\n(p13:sp4 ph9):f1\n\nd0\n\nd5 pl1:f1 ; INEPT\np2 ph0\nd5\np1 ph12 ; y\nd5\np2 ph0 \nd5\n\n; excitation sculpting\n1u fq=cnst29(bf ppm):f1 ; switch to H2O\n50u UNBLKGRAD\np16:gp1\nd16 pl0:f1\n(p12:sp1 ph2:r):f1\n4u\nd12 pl1:f1\n\np2 ph3\n\n4u\np16:gp1\nd16\nTAU\np16:gp2\nd16 pl0:f1\n(p12:sp1 ph4:r):f1\n4u\nd12 pl1:f1\n\np2 ph5\n\n4u fq=cnst28:f1 ; back to o1\np16:gp2\nd16 BLKGRAD\n\ngo=2 ph31\n;30m mc #0 to 2 F1PH(calph(ph23, +90) & calph(ph10, +90) &calph(ph11, +90) &calph(ph21, +90) &calph(ph22, +90) &calph(ph9, +90), caldel(d0, +in0))\n 30m mc #0 to 2 F1PH(calph(ph9, +90), caldel(d0, +in0))\n 4u BLKGRAD\n\nexit\n\n\nph0=0\nph1=0 0 0 0 2 2 2 2\n;ph23=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph2=0 1\nph3=2 3\nph4=0 0 1 1\nph5=2 2 3 3\nph9=0 0 0 0 2 2 2 2 \nph12=3\nph31=0 2 2 0 2 0 0 2 ;2 0 0 2 0 2 2 0\n\n;pl0 : 0W\n;pl1 : f1 channel - power level for pulse (default)\n;sp1 : f1 channel - shaped pulse 180 degree (ex. sculpting)\n;sp4 : f1 channel - 90 sel pulse power level\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p12: f1 channel - 180 degree shaped pulse for ex. sculpting (Squa100.1000)\n;p13: f1 channel - 90 selective pulse (e.g. H8\/H6 region) (Eburp2.1000)\n;p16: homospoil\/gradient pulse\n;d1 : relaxation delay; 1-5 * T1\n;d12: delay for power switching\n;d16: delay for homospoil\/gradient recovery \n;d5: INEPT delay ~25ms, use 1\/4J\n;ns: 8 * n, total number of scans: NS * TD0 \n;ds: 4\n;o1p: on-resonance for selective excitation\n;cnst29: chem. shift [ppm] of water signal\n\n;for z-only gradients: \n;gpz1: 31%\n;gpz2: 11%\n;gpz3: 49%\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'selope2d.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"79fd196d3ffa53b038e8726627a19ced2250d1b6","subject":"prep for nuws 3d","message":"prep for nuws 3d\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"b_hncocacbgp3d.2.nuws.cw","new_file":"b_hncocacbgp3d.2.nuws.cw","new_contents":";b_hncocacbgp3d.2\n;avance-version (15\/03\/12)\n;best-HN(CO)CACB\n;3D sequence with\n; inverse correlation for triple resonance using multiple\n; inept transfer steps\n;\n; F1(H) -> F3(N) -> F2(C=O) -> F2(Ca -> Cb,t1)\n; -> F2(C=O) -> F3(N,t2) -> F1(H,t3)\n;\n;on\/off resonance Ca and C=O pulses using shaped pulse\n;using shaped pulses for inversion and refocussing on f3\n;phase sensitive (t1)\n;phase sensitive using Echo\/Antiecho (t2)\n;using semi constant time in t2\n;(use parameterset B_HNCOCACBGP3D)\n;\n;P. Schanda, H. v. Melckebeke & B. Brutscher, \n; J. Am. Chem. Soc. 128, 9042-9043 (2006)\n;E. Lescop, P. Schanda & B. Brutscher, \n; J. Magn. Reson. 187 163-169 (2007)\n;(S. Grzesiek & A. Bax, J. Magn. Reson. 96, 432 - 440 (1992))\n;(J. Schleucher, M. Sattler & C. Griesinger, \n; Angew. Chem. Int. Ed. 32, 1489-1491 (1993))\n;(L.E. Kay, G.Y. Xu & T. Yamazaki, J. Magn. Reson. A109, \n; 129-133 (1994))\n;\n;$CLASS=HighRes\n;$DIM=3D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"d11=30m\"\n\n\"d22=4.5m\"\n\"d23=12m\"\n\"d26=2.7m\"\n\n# ifdef LABEL_CB\n\"d28=7.2m\"\n# else\n\"d28=3.6m\"\n# endif \/*LABEL_CB*\/\n\n\"p29=250u\"\n\n\n# ifdef CALC_SP\n\"p41=(bwfac25\/(cnst55*cnst51*bf1))*1000000\"\n\"spw25=plw1\/((p41*90.0)\/(p1*totrot25))*((p41*90.0)\/(p1*totrot25))*(integfac25*integfac25)\"\n\"spw27=plw1\/((p41*90.0)\/(p1*totrot27))*((p41*90.0)\/(p1*totrot27))*(integfac27*integfac27)\"\n\"spoal25=1\"\n\"spoal27=0\"\n\n\"p42=(bwfac26\/(cnst55*cnst52*bf1))*1000000\"\n\"spw26=plw1\/((p42*90.0)\/(p1*totrot26))*((p42*90.0)\/(p1*totrot26))*(integfac26*integfac26)\"\n\"spoal26=0.5\"\n\n\"p43=(bwfac28\/(cnst55*cnst53*bf1))*1000000\"\n\"spw28=plw1\/((p43*90.0)\/(p1*totrot28))*((p43*90.0)\/(p1*totrot28))*(integfac28*integfac28)\"\n\"spw29=plw1\/((p43*90.0)\/(p1*totrot29))*((p43*90.0)\/(p1*totrot29))*(integfac29*integfac29)\"\n\"spoal28=1\"\n\"spoal29=0\"\n# endif \/*CALC_SP*\/\n\n\n\"d0=3u\"\n\"d10=3u\"\n\"d29=3u\"\n\"d30=d23-p43-4u-p21*4\/PI\"\n\n\"in0=inf1\/2\"\n\"in10=inf2\/2\"\n\n\"FACTOR2=d30*10000000*2\/td2\"\n\"INCR2=FACTOR2\/10000000\"\n\n\"if ( INCR2 > in10 ) { in30 = in10; } else { in30 = INCR2; }\"\n\"if ( INCR2 > in10 ) { in29 = 0; } else { in29=in10-INCR2; }\"\n\n\n\"TAU=larger(p14,p44)\"\n\n\"DELTA=d0*2+larger(TAU,p56)-TAU\"\n\"DELTA1=d26-p29-d16-p41*cnst41-larger(p42,p56)\/2\"\n\"DELTA2=d23-d26-p44-p16-d16-p14-d29\"\n\"DELTA3=d26-p19-d16-p42\/2\"\n\"DELTA4=d26-p29-d16-p43*cnst43-larger(p42,p56)\/2\"\n\"DELTA5=p16+d16+de+8u\" \n\"DELTA6=d23-larger(p42,p57)\/2\"\n\"DELTA7=d23-larger(p42,p57)\/2-p44-d26\"\n\"DELTA8=d26-p14-d10\"\n\"DELTA9=d22-p14-4u\"\n\n\n\"spoff2=0\"\n\"spoff3=0\"\n\"spoff5=bf2*((cnst22-cnst21)\/1000000)\"\n\"spoff7=bf2*((cnst21-cnst23)\/1000000)\"\n\"spoff8=0\"\n\n\"spoff25=bf1*(cnst54\/1000000)-o1\"\n\"spoff26=bf1*(cnst54\/1000000)-o1\"\n\"spoff27=bf1*(cnst54\/1000000)-o1\"\n\"spoff28=bf1*(cnst54\/1000000)-o1\"\n\"spoff29=bf1*(cnst54\/1000000)-o1\"\n\"spoff30=0\"\n\n\naqseq 321\n\n\n\"acqt0=0\"\nbaseopt_echo\n\n\n1 d11 ze\n d11 pl26:f3 \n2 d11 do:f3\n3 d1 fq=cnst21(bf ppm):f2\n 50u UNBLKGRAD\n\n (p41:sp25 ph1)\n p29:gp3\n d16\n DELTA1\n (center (p42:sp26 ph1) (p56:sp39 ph1):f3 )\n DELTA1\n p29:gp3\n d16\n (p41:sp27 ph2):f1 \n\n p16:gp4\n d16 pl3:f3\n\n (p21 ph1):f3\n DELTA6\n (center (p14:sp3 ph1):f2 (p57:sp40 ph1):f3 )\n DELTA7\n (p44:sp30 ph1)\n d26 pl3:f3\n (p21 ph1):f3\n (p44:sp30 ph1)\n\n p16:gp5\n d16\n\n (p13:sp2 ph3):f2\n 4u\n (p14:sp5 ph1):f2\n DELTA9\n (p14:sp3 ph1):f2\n 4u\n (p14:sp5 ph1):f2\n DELTA9\n (p13:sp8 ph2):f2\n\n 4u\n 30u fq=cnst23(bf ppm):f2\n\n (p13:sp2 ph4):f2\n d28\n (p14:sp3 ph1):f2\n d28\n (p13:sp8 ph2):f2\n d0\n (center (p44:sp30 ph1) (p14:sp7 ph1):f2 (p56:sp39 ph7):f3 )\n d0\n 4u\n (p14:sp3 ph1):f2\n DELTA\n (center (p44:sp30 ph1) (p14:sp7 ph1):f2 )\n 4u\n (p13:sp2 ph9):f2\n d28\n (p14:sp3 ph1):f2\n d28\n (p13:sp8 ph10):f2\n\n 4u\n 30u fq=cnst21(bf ppm):f2\n\n (p13:sp2 ph2):f2\n DELTA9\n (p14:sp5 ph1):f2\n 4u\n (p14:sp3 ph1):f2\n DELTA9\n (p14:sp5 ph1):f2\n 4u\n (p13:sp8 ph1):f2\n\n p16:gp6\n d16 pl3:f3\n\n (p44:sp30 ph1)\n (p21 ph8):f3\n 2u\n (p56:sp39 ph1):f3\n d10\n (p14:sp5 ph1):f2\n DELTA8\n (p44:sp30 ph1)\n DELTA2\n p16:gp1*EA\n d16 \n (p14:sp3 ph1):f2 \n d29\n (p56:sp39 ph7):f3\n d30\n 2u pl3:f3\n (p43:sp28 ph1) \n (p21 ph5):f3\n p19:gp7\n d16\n DELTA3\n (center (p42:sp26 ph1) (p57:sp40 ph1):f3 )\n DELTA3\n p19:gp7\n d16 pl3:f3\n (p21 ph6):f3\n\n (p43:sp29 ph2)\n p29:gp8\n d16\n DELTA4\n (center (p42:sp26 ph1) (p56:sp39 ph1):f3 )\n DELTA4\n p29:gp8\n d16\n (p43:sp28 ph1)\n DELTA5\n (p42:sp26 ph1)\n 4u\n p16:gp2\n d16 pl26:f3\n 4u BLKGRAD\n go=2 ph31 cpd3:f3 \n d11 do:f3 mc #0 to 2 \n F1PH(calph(ph9, -90) & calph(ph10, -90), caldel(d0, +in0) & calph(ph9, +180)) \n F2EA(calgrad(EA) & calph(ph6, +180), caldel(d10, +in10) & caldel(d29, +in29) & caldel(d30, -in30) & calph(ph8, +180) & calph(ph31, +180))\n TAU\nexit\n\n\nph1=0\nph2=1 \nph3=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph4=0\nph5=0 0 2 2\nph6=1 1 3 3\nph7=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph8=0\nph9=3 1\nph10=0 2 0 2 2 0 2 0\nph31=0 2 2 0 2 0 0 2 2 0 0 2 0 2 2 0\n\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB low power decoupling\n;sp2: f2 channel - shaped pulse 90 degree (on resonance)\n;sp3: f2 channel - shaped pulse 180 degree (on resonance)\n;sp5: f2 channel - shaped pulse 180 degree (Ca off resonance)\n;sp7: f2 channel - shaped pulse 180 degree (C=O off resonance)\n;sp8: f2 channel - shaped pulse 90 degree (on resonance)\n; for time reversed pulse\n;sp25: f1 channel - shaped pulse 90 degree (Pc9_4_90.1000)\n;sp26: f1 channel - shaped pulse 180 degree (Reburp.1000)\n;sp27: f1 channel - shaped pulse 90 degree (Pc9_4_90.1000)\n; for time reversed pulse\n;sp28: f1 channel - shaped pulse 90 degree (Eburp2.1000)\n;sp29: f1 channel - shaped pulse 90 degree (Eburp2tr.1000)\n; for time reversed pulse\n;sp30: f1 channel - shaped pulse 180 degree (Bip720,50,20.1)\n;sp39: f3 channel - shaped pulse 180 degree (Bip720,50,20.1)\n;sp40: f3 channel - shaped pulse 180 degree (Reburp.1000)\n;p13: f2 channel - 90 degree shaped pulse\n;p14: f2 channel - 180 degree shaped pulse\n;p16: homospoil\/gradient pulse [1 msec]\n;p19: gradient pulse 2 [500 usec]\n;p21: f3 channel - 90 degree high power pulse\n;p29: gradient pulse 3 [250 usec]\n;p41: f1 channel - 90 degree shaped pulse for excitation\n; Pc9_4_90.1000 (2.2ms at 600.13 MHz)\n;p42: f1 channel - 180 degree shaped pulse for refocussing\n; Reburp.1000 (1.4ms at 600.13 MHz)\n;p43: f1 channel - 90 degree shaped pulse for excitation\n; Eburp2.1000\/Eburp2tr.1000 (1.7ms at 600.13 MHz)\n;p44: f1 channel - 180 degree shaped pulse for refocussing\n; Bip720,50,20.1 (200us at 600.13 MHz)\n;p56: f3 channel - 180 degree shaped pulse for inversion\n; Bip720,50,20.1 (500us at 600.13 MHz)\n;p57: f3 channel - 180 degree shaped pulse for refocussing\n; Reburp.1000 (1.6ms at 600.13 MHz)\n;d0 : incremented delay (F1 in 3D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d10: incremented delay (F2 in 3D) [3 usec]\n;d11: delay for disk I\/O [30 msec]\n;d16: delay for homospoil\/gradient recovery\n;d22: 1\/(4J(COCa) [4.5 msec]\n;d23: 1\/(4J(NCO) [12 msec]\n;d26: 1\/(4J(NH) [2.7 msec]\n;d28: 1\/(4J(CaCb) [3.6 msec or 7.2 msec]\n;d29: incremented delay (F2 in 3D) [3 usec]\n;d30: decremented delay (F2 in 3D) = d23-p43-4u-p21*4\/PI\n;cnst21: CO chemical shift (offset, in ppm)\n;cnst22: Calpha chemical shift (offset, in ppm)\n;cnst23: Caliphatic chemical shift (offset, in ppm)\n;cnst41: compensation of chemical shift evolution during p41\n; Pc9_4_90.1000: 0.529\n;cnst43: compensation of chemical shift evolution during p43\n; Eburp2.1000: 0.5\n;cnst51: scaling factor for p41 to compensate for transition region\n; Pc9_4_90.1000: 1.172\n;cnst52: scaling factor for p42 to compensate for transition region\n; Reburp.1000: 1.426\n;cnst53: scaling factor for p43 to compensate for transition region\n; Eburp2.1000: 1.000\n;cnst54: H(N) chemical shift (offset, in ppm)\n;cnst55: H(N) bandwidth (in ppm)\n;o2p: Caliphatic chemical shift (cnst23)\n;inf1: 1\/SW(Cali) = 2 * DW(Cali)\n;inf2: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/(2 * SW(Cali)) = DW(Cali)\n;nd0: 2\n;in10: 1\/(2 * SW(N)) = DW(N)\n;nd10: 2\n;in29: = (1 - k2) * in10\n;in30: = k2 * in10\n;ns: 8 * n\n;ds: >= 16\n;aq: <= 50 msec\n;td1: number of experiments in F1\n;td2: number of experiments in F2\n;FnMODE: States-TPPI (or TPPI) in F1\n;FnMODE: echo-antiecho in F2\n;cpd3: decoupling according to sequence defined by cpdprg3: garp4.p62\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 80%\n;gpz2: 8.1%\n;gpz3: 11%\n;gpz4: 70%\n;gpz5: 40%\n;gpz6: 75%\n;gpz7: 29%\n;gpz8: 17%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.32\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n;gpnam6: SMSQ10.100\n;gpnam7: SMSQ10.50\n;gpnam8: SMSQ10.32\n\n\n\n ;preprocessor-flags-start\n;LABEL_CB: for Cb only start experiment with\n; option -DLABEL_CB (eda: ZGOPTNS)\n;CALC_SP: for calculation of all bandselective Proton pulses based on cnst54 and cnst55\n; option -DCALC_SP (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n\n;$Id: b_hncocacbgp3d.2,v 1.1.2.2 2015\/03\/12 17:07:07 ber Exp $\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'b_hncocacbgp3d.2.nuws.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"a5559ea0302d815601b322c8b237d8a57e01f081","subject":"sfhmqcnoesysfhmqcgpph_cch.3d.cw tested OK","message":"sfhmqcnoesysfhmqcgpph_cch.3d.cw tested OK\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"sfhmqcnoesysfhmqcgpph_cch.3d.cw","new_file":"sfhmqcnoesysfhmqcgpph_cch.3d.cw","new_contents":";4D HCCH SFHMQC-NOESY-SFHMQC\n;for methyl-methyl NOES\n;Option for NUS using Topspin 3\n;derived from SOFAST 4D experiment\n;Chris W, Aug 2018\n\n;F1(H) -> F2(C[mq],t1) ---NOE--> F1(H) -> F2(C[mq],t2) -> F1(H,t3)\n;\n;Indirect evolution order is t2, t1 (13Cdir, 13Cnoe)\n;Uses half-dwell first-point delay by default in all indirect dims\n;Option for off-res presat\n;Options for 2D planes in each 13C dim\n; (set both to get 1D or 2D HH plane with no 13C phase evolution)\n;Removal of 13C equilibrium magnetisation\n;Delays adjusted for zero first-order phase correction in acqusition dim\n\n\n;$CLASS=HighRes\n;$DIM=4D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=45m\" ; for disk access\n\n\n\n;------------options for first (in transfer pathway) 13C dim (F1)\n\"in0=inf1\"\t\t; first 13C dim \n\"d0=in0\/2-p3*4\/3.1415\"\n\n;------------options for second (in transfer pathway) 13C dim (F2)\n\"in10=inf2\"\t\t; second 13C dim\n\"d10=in10\/2-p3*4\/3.1415\"\n\n\n; place pulses on-resonance\n;\"spoff23=bf1*(cnst19\/1000000)-o1\"\n;\"spoff24=bf1*(cnst19\/1000000)-o1\"\n;\"spoff25=bf1*(cnst19\/1000000)-o1\"\n\n\"TAU=d8-p16*2-d16*2-p3-8u\" ; noe mixing time\n\n\n; delays for first SFHMQC\n\"DELTA1=d2-p41*cnst39-4u-p16-d16\"\n\n; delays for second SFHMQC\n\"DELTA2=d2-p16-d16-p39*cnst39\"\n\"DELTA3=p39*cnst39-de-4u\"\n\"acqt0=de\"\n\n;aqseq 4321\t; for info only\n\n\n1 ze\n d11 pl12:f2\n 4u BLKGRAD\n2 d11 do:f2\n d1 pl2:f2\n 50u UNBLKGRAD\n\n;-------------------------kill equm 13C magnetisation\n\n (p3 ph1):f2\n 4u\n p16:gp1\n d16*2\n\n;-------------------------start first 13C HMQC element\n\n (p41:sp25 ph11):f1\n 4u\n p16:gp2\n d16\n\n ; 13C F1 evolution (MQ)\n (center (p40:sp24 ph2):f1 (DELTA1 p3 ph12 d0 p3 ph1 DELTA1):f2 )\n\n 4u\n p16:gp2\n d16\n (p41:sp25 ph1):f1\n\n;------------------------start NOE period\n 4u\n p16:gp3*0.71\n d16\n (p3 ph1):f2\n 4u\n p16:gp3\n d16\n\n\n TAU\n\n\n;------------------------start second 13C HMQC element (120o excitation)\n (p39:sp23 ph1):f1\n p16:gp4\n d16\n\n (center (p40:sp24 ph2):f1 (DELTA2 p3 ph13 d10 p3 ph1 DELTA2):f2 )\n\n DELTA3\n p16:gp4\n d16 pl12:f2\n 4u BLKGRAD\n go=2 ph31 cpd2:f2\n\n d11 do:f2 mc #0 to 2\n F2PH(ip13, id10)\n\tF1PH(rp13 & rd10 & ip12, id0)\n 4u BLKGRAD\n\nexit\n\n\nph1= 0\nph2= 1\nph11=0 0 0 0 2 2 2 2\nph12=0 2\nph13=0 0 2 2\nph31=0 2 2 0 2 0 0 2\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse [1 msec]\n;p19: second gradient pulse [250 usec]\n;p22: f3 channel - 180 degree high power pulse\n;p28: f1 channel - trim pulse [1 msec]\n;d0 : incremented delay (4D)\n;d10: incremented delay (4D)\n;d20: decremented delay (4D)\n;d28: incremented delay (4D)\n;d30: incremented delay (4D)\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d8 : mixing time\n;d11: delay for disk I\/O [45 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(H)\n;inf2: 1\/SW(C) = 2 * DW(C)\n;inf3: 1\/SW(C) = 2 * DW(C)\n;in0: 1\/(2 * SW(C)) = DW(C)\n;in10: 1\/(2 * SW(C)) = DW(C)\n;in30: 1\/(2 * SW(H)) = DW(H)\n;nd0: 2\n;nd10: 2\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments in F1\n;td2: number of experiments in F2\n;FnMODE: States-TPPI (or States) in F1\n;FnMODE: States-TPPI (or States) in F2\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o)\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 \/ Reburp\n;p41: f1 channel - 90 degree shaped pulse for excitation\n; Pc9_4_90.1000 \n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 29%\n;gpz3: 23%\n;gpz4: 13%\n;gpz5: 43%\n;gpz6: 19%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SINE.50\n;gpnam3: SINE.100\n;gpnam4: SINE.100\n;gpnam5: SINE.50\n;gpnam6: SINE.100\n\n ;preprocessor-flags-start\n;NUS: for non-uniform sampling (Topspin 3)\n ;preprocessor-flags-end\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'sfhmqcnoesysfhmqcgpph_cch.3d.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"7be4789dcf2916f37889faa6ccf90e9a58bd673c","subject":"custom widget description for qt designer","message":"custom widget description for qt designer\n","repos":"copasi\/COPASI,copasi\/COPASI,copasi\/COPASI,copasi\/COPASI,copasi\/COPASI,jonasfoe\/COPASI,copasi\/COPASI,jonasfoe\/COPASI,jonasfoe\/COPASI,copasi\/COPASI,jonasfoe\/COPASI,jonasfoe\/COPASI,jonasfoe\/COPASI,jonasfoe\/COPASI,copasi\/COPASI,jonasfoe\/COPASI,jonasfoe\/COPASI,copasi\/COPASI","old_file":"copasi\/UI\/Custom-Widgets.cw","new_file":"copasi\/UI\/Custom-Widgets.cw","new_contents":"\n\n \n CopasiWidget<\/class>\n
copasiWidget.h<\/header>\n \n -1<\/width>\n -1<\/height>\n <\/sizehint>\n 0<\/container>\n \n 5<\/hordata>\n 5<\/verdata>\n <\/sizepolicy>\n \n 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<\/data>\n <\/pixmap>\n <\/customwidget>\n \n CQExpressionWidget<\/class>\n
CQExpressionWidget.h<\/header>\n \n -1<\/width>\n -1<\/height>\n <\/sizehint>\n 0<\/container>\n \n 5<\/hordata>\n 5<\/verdata>\n <\/sizepolicy>\n \n 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<\/data>\n <\/pixmap>\n valid(bool)<\/signal>\n slotSelectObject()<\/slot>\n <\/customwidget>\n<\/customwidgets>\n<\/CW>\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'copasi\/UI\/Custom-Widgets.cw' did not match any file(s) known to git\n","license":"artistic-2.0","lang":"Redcode"} {"commit":"fef10080cc69430e7941940ed584441f8a4d379d","subject":"adding and tested hmqcgpphpr.kinetics.cw","message":"adding and tested hmqcgpphpr.kinetics.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hmqcgpphpr.kinetics.cw","new_file":"hmqcgpphpr.kinetics.cw","new_contents":";pseudo-3D\n;\n; Dec 2016: use baseopt\n;\n; Jun 2013: added option for Ernst angle excitation\n;\n; Apr 2013: modified to use half-dwell first-point delay by default\n;\t Added option for off-res presat\n;\n; Option for first row\n;\n; Removal of 13C equilibrium magnetisation (for methyl TROSY)\n; Addition of clean-up gradient-pair\n; Delays adjusted for zero first-order phase correction\n; With options for 15N decoupling and 90,-180 or 180,-360 phase corr.\n;\n;hmqcphpr\n;avance-version (07\/04\/04)\n;HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;A. Bax, R.H. Griffey & B.L. Hawkins, J. Magn. Reson. 55, 301 (1983)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\"p2=p1*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf2\/2\"\n\n# ifndef ONE_D\n\n# ifdef LABEL_CN\n \"p22=p21*2\"\n# ifdef SINGLEDWELL\n \"d0=in0-0.63662*p3-larger(p1,p21)\"\n# else\n \"d0=in0\/2-0.63662*p3-larger(p1,p21)\"\n# endif \/*SINGLEDWELL*\/\n# else\n# ifdef SINGLEDWELL\n \"d0=in0-0.63662*p3-p1\"\n# else\n \"d0=in0\/2-0.63662*p3-p1\"\n# endif \/*SINGLEDWELL*\/\n# endif \/*LABEL_CN*\/\n\n# endif \/*ONE_D*\/\n\n# ifdef ERNST\n \"p0=p1*cnst31\"\n# endif \/*ERNST*\/\n\n\"DELTA1=d2-p16-d16\"\n\"DELTA2=d2-p16-d16-d12-4u-de+0.6366*p1\"\n\"acqt0=de\"\n\naqseq 321\n\n1 ze \n d11 pl12:f2\n2 d11 do:f2\n 4u BLKGRAD\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n# endif \/*OFFRES_PRESAT*\/\n\n d12 pl9:f1\n d1 cw:f1 ph29\n d13 do:f1\n d12 pl1:f1 pl2:f2\n 30u fq=0:f1\n 50u UNBLKGRAD\n (p3 ph1):f2\n d13\n p16:gp1\n d16*2 \n\n# ifdef ERNST\n (p0 ph1):f1\n# else\n (p1 ph1):f1\n# endif \/*ERNST*\/\n\n DELTA1\n p16:gp2\n d16\n\n# ifdef ONE_D\n\n ( center (p3 ph3 0.1u p3 ph4):f2 (p2 ph5):f1 )\n\n# else\n\n (p3 ph3):f2\n d0\n\n# ifdef LABEL_CN\n (center (p2 ph5):f1 (p22 ph2):f3 )\n# else\n (p2 ph5):f1\n# endif \/*LABEL_CN*\/\n\n d0\n (p3 ph4):f2\n\n# endif \/*ONE_D*\/\n\n d12 pl12:f2\n p16:gp2\n d16\n 4u BLKGRAD\n DELTA2\n go=2 ph31 cpd2:f2 \n d11 do:f2 mc #0 to 2\n F2PH(ip3 & ip29, id0)\n F1QF(rp3 & rp29, rd0)\n\n 4u BLKGRAD\nexit \n \n \nph1=0 \nph2=0 \nph3=0 2\nph4=0 0 2 2\nph5=0 0 0 0 1 1 1 1\nph29=0\n\n# ifdef FILTERED\nph31=0 0 0 0 2 2 2 2\n# else\nph31=0 2 2 0 2 0 0 2\n# endif \/*FILTERED*\/\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p22 : f3 channel - 180 degree high power pulse\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n;use gradient ratio: gp 1 : gp 2\n; 31 : 7\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 7%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with\n; option -DLABEL_CN (eda: ZGOPTNS)\n;SINGLEDWELL: for initial sampling delay of one dwell-time with \n;\t option -DSINGLEDWELL (eda: ZGOPTNS)\n;OFFRES_PRESAT: for off-resonance presaturation, set cnst21=o1(water)\n;\t option -DOFFRES_PRESAT (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n;$Id: hmqcphpr,v 1.4 2007\/04\/11 13:34:30 ber Exp $\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'hmqcgpphpr.kinetics.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"e0f2fce4a121f2462e789ea2d19f40bdb4557c25","subject":"adding sfhmqcf2gpph.2.cw","message":"adding sfhmqcf2gpph.2.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"sfhmqcf2gpph.2.cw","new_file":"sfhmqcf2gpph.2.cw","new_contents":";methyl-SOFAST-HMQC with L2 filter\n;Chris Waudby April 2020\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf1\"\n\"in20=inf1*0.5\"\n\"d0=in0\/2\"\n\ndefine delay XI1\ndefine delay XI2\n\"TAU=d1-d11-20u-d12-50u-p3-d13-p16-d16\"\n\"DELTA1=d2-cnst39*p39-0.5*p40-p16-d16\"\n\"DELTA2=d2-p16-d16-d12-4u-de\"\n\"XI1=d2*0.25-p19-d19-p40\"\n\"XI2=d2*0.25-p19-d19-0.5*p40-p3\"\n\"d20=d2*0.25-p19-d19-p40+0.5*d0\"\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\n\"acqt0=de\"\nbaseopt_echo\n\n1 ze \n vdmin\n d11 pl12:f2\n2 d11 do:f2\n ; relaxation period\n ;\"TAU=d1-d11-d12-50u-p3-d13-p16-d16\"\n TAU \n d12 pl1:f1 pl2:f2\n 50u UNBLKGRAD\n\n (p3 ph1):f2 ; crush eq'm 13C magnetisation\n d13\n p16:gp1\n d16\n\n ; start main sequence\n (p39:sp23 ph10):f1\n p16:gp2\n d16\n DELTA1\n\n (center (p40:sp24 ph1):f1 (p3 ph11):f2 )\n p19:gp3\n d19\n XI1\n (center (p40:sp24 ph1):f1 (p4 ph1):f2 )\n p19:gp3\n d19\n (lalign (d20 p40:sp24 ph1):f1 (XI2 p3 ph12 d0 p3 ph13 DELTA2):f2 )\n p16:gp2\n d16\n d12 pl12:f2\n 4u BLKGRAD\n\n ; acquisition\n go=2 ph31 cpd2:f2 \n d11 do:f2 mc #0 to 2\n F1PH(ip13, id0 & id20)\n\n 4u do:f2\n 4u BLKGRAD\nexit \n \nph1= 0\nph2= 1 \nph10=0\nph11=0 2\nph12=1 1 3 3\nph13=0 0 0 0 2 2 2 2\nph29=0\nph31=0 2 0 2 2 0 2 0\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;sp23: f1 channel - shaped pulse 120 degree\n; (Pc9_4_120.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p19: gradient pulse [100 usec]\n;p22 : f3 channel - 180 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (1328 usec at 800 MHz)\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (669 usec at 800 MHz)\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery [200 usec]\n;d19: short delay for gradient recovery [200 usec]\n;cnst2: = J(CH)\n;cnst19: H(Me) chemical shift (offset, in ppm) [0.5 ppm]\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;l0: number of repeats for entire experiment\n;NS: 8 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 11%\n;gpz3: 40%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.32\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'sfhmqcf2gpph.2.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"e956da58f7c489c1f5b11b699b572ac6beeff1f9","subject":"add trrexfpf3gpphsi3d.cw","message":"add trrexfpf3gpphsi3d.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"trrexfpf3gpphsi3d.cw","new_file":"trrexfpf3gpphsi3d.cw","new_contents":";15N constant-time TROSY CPMG relaxation dispersion with temperature compensation, pseudo-3D (recommended version)\n;Only for use with Topspin3\n;Based on trrexfpf3gpphsi3d.jk\n;\n;P. Vallurupalli, D.F. Hansen, E. Stollar, E. Meirovitch & L.E. Kay,\n;PNAS 104, 18473-18477 (2007)\n;\n;John Kirkpatrick, UCL, Feb 2014\n;\n;Temperature compensation element after recycle delay\n;See end of sequence for available options\n;Added element to check that d21 and field strengths in vdlist file are all compatible, 12\/5\/14\n;Removed assignment of vd entries to loop counters (to allow non-integer field strengths), 14\/5\/14\n;\n;-----------------------------------------------------------------------------------\n;\n;\n;$CLASS=HighRes\n;$DIM=3D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\n# ifdef CAL_N\n define pulse pNcal\n \"pNcal=p25\/2\"\n# endif \/*CAL_N*\/\n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"d26=1s\/(cnst4*4)\"\n\n# ifndef ONE_D\n\"in10=inf2\/4\"\n\"d10=in10\/2-5u\"\n# endif \/*ONE_D*\/\n\ndefine delay VDCOMP\ndefine loopcounter COUNTER1\n\n;----parameters needed to check that CPMG counter is always naturally integer for given d21\/vdlist\n\ndefine loopcounter VDMIN\ndefine loopcounter D21_USEC\n\n\"D21_USEC=d21*1000000 + 0.5\"\t; length of d21 in microseconds (integer)\n\"VDMIN=500000000\/D21_USEC\"\t; minimum allowed CPMG field-strength x 1000 (integer)\n\n;----\n\n\"DELTA1=d25-p16-d16-larger(p1,p21)-4u\"\n\"DELTA2=d26-p16-d16+2u\"\n\"DELTA3=d25-p19-d16-larger(p1,p21)-d12-p11-p1\"\n\"DELTA4=d25-p19-d16-larger(p1,p21)-d12-p11-4u\"\n\"DELTA5=d25-p19-d16-larger(p1,p21)-d12-p11-p21-4u\"\n\n\"plw23=plw3*(p22\/p25)*(p22\/p25)*cnst63\"\t\t; power for CPMG train\n\n# ifndef ANTI_TROSY\n \"TAU2=4*p1+4u\"\n# endif \/*ANTI_TROSY*\/\n\n\"l0=1\"\n\n\"spoff1=0\"\n\"spoff11=0\"\n\n# ifdef LABEL_CN\n \"spoff13=0\"\n# endif \/*LABEL_CN*\/\n\n\naqseq 312\n\n\n1 ze\n d11\n\n if \"d1 < 2.0s\"\n {\n d11\n print \"error: recycle delay too short, d1 must be >= 2.0 s, aborting...\"\n goto stop\n }\n\n if \"d21 > 25.1m\"\n {\n d11\n print \"error: CPMG train too long, d21 must be =< 25 ms, aborting...\"\n goto stop\n }\n\n if \"p25 < 80u\"\n {\n d11\n print \"error: CPMG 180deg pulse too short, p25 must be >= 80 us, aborting...\"\n goto stop\n }\n\n# ifdef INTERLEAVE\n d11 st0\n# else\n define loopcounter PHASE\n define loopcounter VD_CNT\n define loopcounter T1_CNT\n d12 \n \"VD_CNT=td1\"\n if \"td2 == 1\"\n {\n d12\n \"PHASE=1; T1_CNT=1\"\n }\n else\n {\n d12 \n \"PHASE=2; T1_CNT=td2\/2\"\n }\n# endif \/*INTERLEAVE*\/\n\n2 20m\n3 d11\n4 12m\n5 d13\n\n# if defined(LABEL_CN) && !defined (ONE_D)\n if \"4*d10-24u > p8\"\n {\n d12\n \"d60=d10-0.25*p8\"\n }\n d12 pl0:f2\n# endif \/*LABEL_CN, ONE_D*\/\n\n\n if \"vd > 1500\"\n {\n d11\n print \"error: CPMG frequency too high, must be < 1500, aborting...\"\n goto stop\n }\n\n if \"(1000*vd)%VDMIN != 0\"\n {\n d11\n print \"error: One or more field strengths in vdlist file does not give integer loop counter \\\n for CPMG train - check vdlist and\/or d21. Aborting...\"\n goto stop\n }\n\n if \"vd == 0\"\n {\n 20u\n \"TAU=1s\"\n 20u\n \"COUNTER=0\"\n }\n else\n {\n 20u\n \"TAU=(1 \/ (vd*4) ) - p25\/2000000\"\n 20u\n \"COUNTER=d21*vd*2 + 0.1\"\n }\n\n d1\n\n# ifndef NOCOMP\n\n 20u\n \"VDCOMP=cnst62-vd\"\n\n if \"cnst62 > 1500\"\n {\n d11\n print \"error: maximum CPMG frequency as specified by cnst62 is too high, must be < 1500, aborting...\"\n goto stop\n }\n\n if \"VDCOMP < 0\"\n {\n d11\n print \"error: cnst62 is less than maximum CPMG frequency in vdlist, aborting...\"\n goto stop\n }\n\n if \"VDCOMP == 0\"\n {\n 20u\n \"TAU1=1s\"\n 20u\n \"COUNTER1=0\"\n }\n else\n {\n 20u\n \"TAU1=(1 \/ (VDCOMP*4) ) - p25\/2000000\"\n 20u\n \"COUNTER1=d21*VDCOMP*2 + 0.1\"\n }\n\n if \"VDCOMP == 0\"\n {\n d12\n d21*2\n }\n else\n {\n if \"vd == 0\"\n {\n d21*2\n }\n d12 pl23:f3\n6 TAU1\n (p25 ph21):f3\n TAU1\n TAU1\n (p25 ph21):f3\n TAU1\n lo to 6 times COUNTER1\n }\n\n# endif \/*NOCOMP*\/\n\n 50u UNBLKGRAD\n d12 pl3:f3\n p16:gp0*0.7\n d16\n (p21 ph20):f3\n 4u\n p16:gp0\n d16*2\n\n d12 pl0:f1\n (p11:sp1 ph13:r):f1\t\t; flipdown(+y): +z -> +x\n d12 pl1:f1\n\n# ifdef ANTI_TROSY\n (p1 ph10)\n# else\n (p1 ph12)\n# endif \/*ANTI_TROSY*\/\n\n 4u\n p16:gp1\n d16\n DELTA1\n (center (p2 ph10) (p22 ph20):f3 )\n DELTA1\n 4u\n p16:gp1\n d16\n (p1 ph11)\n \n 4u\n p16:gp2\n d16*2\n d12 pl23:f3\n\n d8\t\t\t; tau_eq\n\n (p25*0.5 ph1):f3\n\n if \"vd > 0\"\n {\n7 TAU\n (p25 ph21):f3\n TAU\n lo to 7 times COUNTER\n }\n\n (p25*0.5 ph2):f3\n\n DELTA2\n p16:gp3\n d16 pl3:f3 \n\n (p1 ph11 2u p2 ph10 2u p1 ph11):f1\n 2u \n\n# ifdef ANTI_TROSY\n (p21 ph20 2u p22 ph21 2u p21 ph20):f3\t; 180(y)\n# else\n (p21 ph21 2u p22 ph20 2u p21 ph21):f3\t; 180(x)\n# endif \/*ANTI_TROSY*\/\n\n DELTA2 \n p16:gp3\n d16 pl23:f3\n\n (p1 ph11 2u p2 ph10 2u p1 ph11):f1 \n 2u\n (p25*0.5 ph3):f3\n\n if \"vd > 0\"\n {\n8 TAU\n (p25 ph20):f3\n TAU\n lo to 8 times COUNTER\n }\n\n (p25*0.5 ph21):f3\n\n# ifdef CAL_N\n 4u\n p16:gp8*0.7\n d16\n (pNcal ph20):f3\n 4u\n p16:gp8\n d16\n# endif \/*CAL_N*\/\n\n d8\t\t\t; tau_eq\n\n# ifdef ANTI_TROSY\n (p1 ph11 2u p2 ph10 2u p1 ph11):f1\n# else\n TAU2\n# endif \/*ANTI_TROSY*\/\n\n 4u\n p16:gp4\n d16*2\n d12 pl3:f3\n\n if \"l0 %2 == 1\"\n {\n (p21 ph4):f3\n }\n else\n {\n (p21 ph14):f3\n }\n\n# ifndef ONE_D\n\n# ifdef LABEL_CN\n\n if \"4*d10-24u < p8\"\n {\n 2u\n d10 gron5\n d10 gron5*-1\n 10u groff\n d10 gron5\n d10 gron5*-1\n 8u groff\n }\n else\n {\n 2u\n d60 gron5\n d60 gron5*-1\n 8u groff\n (p8:sp13 ph10):f2\n 2u\n d60 gron5\n d60 gron5*-1\n 8u groff\n }\n\n# else \/*LABEL_CN*\/\n \n 2u\n d10 gron5\n d10 gron5*-1\n 10u groff\n d10 gron5\n d10 gron5*-1\n 8u groff\n\n# endif \/*LABEL_CN*\/\n\n# endif \/*ONE_D*\/\n\n (p1 ph5)\n\n d12 pl0:f1\n\n# ifdef ANTI_TROSY\n (p11:sp11 ph5:r):f1\t\t; flipback(+y): -x -> +z\n# else\n (p11:sp11 ph6:r):f1 ; flipback(-y): +x -> +z\n# endif \/*ANTI_TROSY*\/\n\n DELTA3\n p19:gp6\n d16 pl1:f1\n\n (center (p2 ph10) (p22 ph20):f3 )\n\n 4u\n p19:gp6\n d16 pl0:f1 \n DELTA4\n\n (p11:sp11 ph10:r):f1\t\t; flipback(+x): -z -> +y\n d12 pl1:f1\n\n (center (p1 ph10) (p21 ph7):f3 )\n\n 4u\n p19:gp7\n d16 pl0:f1\n DELTA4\n\n (p11:sp1 ph12:r):f1\t\t; flipdown(-x): +z -> +y\n d12 pl1:f1\n\n (center (p2 ph10) (p22 ph20):f3 )\n\n d12 pl0:f1\n (p11:sp11 ph22:r):f1\t\t; flipback(-x): -y -> +z\n\n DELTA5\n p19:gp7\n d16 pl1:f1 \n\n 4u BLKGRAD\n (p21 ph20):f3\n\n# ifdef INTERLEAVE\n\n goscnp ph31\n 3m st ivd\n lo to 2 times nbl\n\n 20m ipp1 ipp2 ipp3 ipp4 ipp14 ipp31\n lo to 3 times ns\n\n d11 mc #0 to 3\n F1QF()\n F2EA(calph(ph5, +180) & calph(ph6, +180) & calph(ph7, +180) & calph(ph31, +180) & calclc(l0, 1) & exec(rppall), caldel(d10, +in10) & calph(ph4, +180) & calph(ph14, +180) & calph(ph31, +180))\n\n# else \/*INTERLEAVE*\/\n\n gosc ph31\n 3m\n lo to 2 times ns\n 10m wr #0 if #0 zd 10m ivd\n lo to 3 times VD_CNT\n 6m ip5*2 6m ip6*2 6m ip7*2 6m ip31*2 6m iu0\n lo to 4 times PHASE\n 3m id10 3m ip4*2 3m ip14*2 3m ip31*2\n lo to 5 times T1_CNT\n\n;;--------------------------- this construct is not working in Topspin 3.2.5 ---------------------------\n; d11 mc #0 to 3\n; F1QF(ivd)\n; F2EA(calph(ph5, +180) & calph(ph6, +180) & calph(ph7, +180) & calph(ph31, +180) & calclc(l0, 1), caldel(d10, +in10) & calph(ph4, +180) & calph(ph14, +180) & calph(ph31, +180))\n;;-------------------------------------------------------------------------------------------------------\n\n# endif \/*INTERLEAVE*\/\n\nstop, exit\n \n\n; Proton\/carbon phases\n\nph5= 1\nph6= 3\nph10=0\nph11=3\nph12=2\nph22=2\nph13=1\n\n; Nitrogen phases\n\nph1= 0 2\nph2= 3 3 1 1 \nph3= 0 0 2 2\nph4= 3 3 1 1 2 2 0 0\nph14=3 3 1 1 0 0 2 2\nph7= 1\nph20=0\nph21=3\n\n; Receiver phase\n\nph31=3 1 1 3 0 2 2 0\n\n\n;;-------------Varian phases----------------\n;\n;; Proton phases\n;\n;ph5= 3\n;ph6= 1\n;ph10=0\n;ph11=1\n;ph12=2\n;ph13=3\n;\n;; Nitrogen phases\n;\n;ph1= 0 2\n;ph2= 1 1 3 3 \n;ph3= 0 0 2 2\n;ph4= 1 1 3 3 2 2 0 0\n;ph14=1 1 3 3 0 0 2 2\n;ph7= 3\n;ph20=0\n;ph21=1\n;\n;; Receiver phase\n;\n;ph31=1 3 3 1 0 2 2 0\n;\n;;------------------------------------------\n \n\n;pl0 : 120dB\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl23: f3 channel - power level for CPMG\n;sp1: f1 channel - shaped pulse 90 degree [flipdown]\n;sp11: f1 channel - shaped pulse 90 degree [flipback]\n;sp13: f2 channel - shaped pulse 180 degree (adiabatic)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p11: f1 channel - 90 degree shaped pulse\n;p16: homospoil\/gradient pulse [1 msec]\n;p19: gradient pulse 2 [500 usec]\n;p21: f3 channel - 90 degree high power pulse\n;pNcal: f3 channel - calibration 90 degree high power pulse\n;p22: f3 channel - 180 degree high power pulse\n;p25: f3 channel - 180 degree pulse at pl23 [90 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d8 : equilibration delay\n;d10: incremented delay [3 usec]\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21: length of single CPMG train\n; total constant-time relaxation period is 2*d21\n;d25: 1\/(4J)YH for YH\n;d26: 1\/(4J(YH))\n;d60: calculated internally\n;vd : variable field strength, taken from vd-list\n;cnst4: = J(YH)\n;cnst62: maximum CPMG frequency in vd-list\n;cnst63: multiplicative correction to power for 15N CPMG (calibrate)\n;vd: taken from vdlist (CPMG field strength)\n;VDCOMP: calculated internally (CPMG field strength for compensation element)\n;inf2: 1\/SW(X) = 4 * DW(X)\n;in10: 1\/(4 * SW(X)) = DW(X)\n;nd10: 4\n;NS: 8 * n\n;DS: >= 32\n;td1: number of delays in vd-list\n;td2: number of experiments in F2\n;NBL: = td1\n;FnMODE: QF in F1\n;FnMODE: echo-antiecho in F2\n\n\n;for z-only gradients:\n;gpz0: -37%\n;gpz1: 11%\n;gpz2: 29%\n;gpz3: 7%\n;gpz4: 19%\n;gpz5: 1-2%\n;gpz6: 23%\n;gpz7: 43%\n;gpz8: 71%\n\n;use gradient files: \n;gpnam0: SINE.100\n;gpnam1: SINE.100\n;gpnam2: SINE.100\n;gpnam3: SINE.100\n;gpnam4: SINE.100\n;gpnam6: SINE.100\n;gpnam7: SINE.100\n;gpnam8: SINE.100\n\n\n;note: the values in the vd-list are interpreted as field-strength in Hz\n\n ;preprocessor-flags-start\n;INTERLEAVE: for looping over vd-list before ns\n;LABEL_CN: for 13C decoupling during indirect 15N evolution period\n;CAL_N: for calibration of 180deg pulse for 15N CPMG\n;ONE_D: for running 1D or pseudo-2D version (no 15N chemical shift evolution)\n;NOCOMP: for running without compensation elements\n;ANTI_TROSY: for measuring anti-TROSY line during CPMG\n ;preprocessor-flags-end\n\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'trrexfpf3gpphsi3d.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"982097478a2a09eb52ccc835b2b457ebfd576ed6","subject":"adding (and tested) cosyph.cw","message":"adding (and tested) cosyph.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"cosyph.cw","new_file":"cosyph.cw","new_contents":";cosyph\n;avance-version (12\/01\/11)\n;2D homonuclear shift correlation\n;phase sensitive\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n\n\n\"in0=inf1\"\n\n\"d0=in0\/2-p1*4\/3.1416\"\n\"acqt0=-p1*2\/3.1416\"\n\n1 ze\n2 d1\n3 p1 ph1\n d0\n p1 ph2\n go=2 ph31\n d1 mc #0 to 2 F1PH(calph(ph1, +90), caldel(d0, +in0))\nexit\n\n\nph1=0 2 2 0 1 3 3 1\nph2=0 2 0 2 1 3 1 3\nph31=0 2 2 0 1 3 3 1\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;p0 : f1 channel - 20 to 90 degree high power pulse\n;p1 : f1 channel - 90 degree high power pulse\n;d0 : incremented delay (2D)\n;d1 : relaxation delay; 1-5 * T1\n;inf1: 1\/SW = 2 * DW\n;in0: 1\/(1 * SW) = 2 * DW\n;nd0: 1\n;ns: 4 * n\n;ds: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n;$Id: cosyph,v 1.9 2012\/01\/31 17:49:22 ber Exp $\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'cosyph.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"65686064b5d579bbf15119c6acbd0727dca493a5","subject":"add noesyhsqcgpsm3d.2.cw","message":"add noesyhsqcgpsm3d.2.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"noesyhsqcgpsm3d.2.cw","new_file":"noesyhsqcgpsm3d.2.cw","new_contents":";noesyhsqcgpsm3d.2\n;avance-version (12\/01\/11)\n;NOESY-HSQC\n;3D sequence with\n; homonuclear correlation via dipolar coupling \n; dipolar coupling may be due to noe or chemical exchange.\n; H-1\/X correlation via double inept transfer\n; simultaneous evolution of C-13 and N-15 chemical shift in t2\n;phase sensitive (t1)\n;phase sensitive (t2)\n;with decoupling during acquisition\n;using shaped pulses for inversion on f2 - channel\n;(use parameterset NOESYHSQCGPSM3D.2)\n;\n;S.M. Pascal, D.R. Muhandiram, T. Yamazaki, J.D. Forman-Kay & L.E. Kay, \n; J. Magn. Reson. B103, 197 - 201 (1994)\n;\n;$CLASS=HighRes\n;$DIM=3D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"p22=p21*2\"\n\"d4=1s\/(cnst2*4)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d26=1s\/(cnst4*4)\"\n\"d29=3u\"\n\n\"p16=1m\"\n\"p19=3m\"\n\"p29=4m\"\n\n\n\"d0=3u\"\n\"d10=3u\"\n\n\"in0=inf1\/2\"\n\"in10=inf2\/2\"\n\n\"in29=in30\/2-in10\"\n\n\n\"DELTA=d1-d11*4-6m\"\n\"DELTA1=d4-p16-d16-p8\/2\"\n\"DELTA2=d26-d4\"\n\"DELTA3=d4-p16-d16-p8\/2-p3*2-p21*2-d12-10u\"\n\"DELTA4=d0*2+larger(p8,p22)\"\n\"DELTA5=p2*2+p3*2+p4+d10*4+d29*2\"\n\"DELTA6=d10*2+p2\"\n\n\"TAU=d8-p19*2-d16*2-p3\"\n\"TAU2=(p8-p2)\/2\"\n\"TAU3=(p8-p22)\/2\"\n\n\n\"spoff13=0\"\n\n\naqseq 321\n\n\n1 ze\n d11 pl12:f2 pl16:f3\n2 d11 do:f2 do:f3\n3 d12 pl10:f1\n p17 ph1\n p17*2 ph2\n\n d1 pl1:f1 pl0:f2 pl3:f3\n 50u UNBLKGRAD\n p16:gp7\n d16\n\n (p1 ph3)\n DELTA4\n (p2 ph8)\n d0\n (center (p8:sp13 ph1):f2 (p22 ph1):f3 )\n d0\n (p1 ph1)\n\n TAU\n p19:gp1\n d16 pl2:f2\n (p3 ph1):f2\n 4u\n p16:gp2\n d16\n\n (p1 ph1)\n 4u\n p16:gp3\n d16 pl0:f2\n DELTA1\n (lalign\n (DELTA2 TAU2 p2 ph1 TAU2)\n (p8:sp13 ph1):f2\n (DELTA2 TAU3 p22 ph1 TAU3):f3\n )\n DELTA2\n DELTA1\n 4u\n p16:gp3\n d16\n (p1 ph2)\n\n 4u\n p29:gp4\n d16 pl2:f2\n\n (p21 ph5):f3\n d29\n (p3 ph4):f2 \n d10\n (p2 ph7)\n d10\n (p4 ph9):f2 \n DELTA6\n (p3 ph1):f2\n d29\n (p22 ph9):f3\n DELTA5\n (p21 ph1):f3 \n\n 4u\n p16:gp5\n d16 \n\n (p1 ph6)\n 4u\n p16:gp6\n d16 pl0:f2\n DELTA1\n (lalign\n (DELTA2 TAU2 p2 ph1 TAU2):f1\n (p8:sp13 ph1):f2\n (DELTA2 TAU3 p22 ph1 TAU3):f3\n )\n DELTA2\n DELTA3\n 4u\n p16:gp6\n d16 pl2:f2\n (p3 ph1 3u p3 ph7):f2\n (p21 ph1 3u p21 ph7):f3\n d12 pl12:f2 pl16:f3\n 4u BLKGRAD\n (p1 ph6)\n\n go=2 ph31 cpd2:f2 cpd3:f3\n d11 do:f2 do:f3 mc #0 to 2 \n F1PH(calph(ph3, +90) & calph(ph8, +90), caldel(d0, +in0)) \n F2PH(calph(ph4, +90) & calph(ph5, +90), caldel(d10, +in10) & caldel(d29, +in29))\nexit\n \n\nph1=0 \nph2=1\n;ph3=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph3=0 0 0 0 2 2 2 2\nph4=0 2\nph5=2 0\n;ph6=0 0 1 1 2 2 3 3\nph6=0 0 1 1 0 0 1 1 2 2 3 3 2 2 3 3\n;ph7=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph7=0 0 0 0 2 2 2 2\n;ph8=1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3\nph8=1 1 1 1 3 3 3 3\nph9=0 0 1 1\nph31=0 2 1 3 2 0 3 1 2 0 3 1 0 2 1 3\n\n\n;pl0 : 0W\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl10: f1 channel - power level for TOCSY-spinlock (trim pulse)\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;pl16: f3 channel - power level for CPD\/BB decoupling\n;sp13: f2 channel - shaped pulse 180 degree (adiabatic)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p16: homospoil\/gradient pulse [1 msec]\n;p17: f1 channel - trim pulse [4 msec]\n;p19: gradient pulse 2 [3 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p22: f3 channel - 180 degree high power pulse\n;p29: gradient pulse 3 [4 msec]\n;d0 : incremented delay (F1 in 3D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d4 : 1\/(4J(CH))\n;d8 : mixing time\n;d10: incremented delay (F2 in 3D) [3 usec]\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d26: 1\/(4J(NH))\n;d29: decremented delay (F2 in 3D) [3 usec]\n;cnst2: = J(CH)\n;cnst4: = J(NH)\n;inf1: 1\/SW(H) = 2 * DW(H)\n;inf2: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(H)) = DW(H)\n;nd0: 2\n;in10: 1\/(2 * SW(C)) = DW(C)\n;nd10: 2\n;in29: in30\/2 - in10\n;in30: 1\/SW(N) = 2 * DW(N)\n;ns: 8 * n\n;ds: >= 16\n;td1: number of experiments in F1\n;td2: number of experiments in F2\n;FnMODE: States-TPPI (or TPPI) in F1\n;FnMODE: States-TPPI (or TPPI) in F2\n;cpd2: decoupling according to sequence defined by cpdprg2\n;cpd3: decoupling according to sequence defined by cpdprg3\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n\n;use gradient ratio: gp 1 : gp 2 : gp 3 : gp 4 : gp 5 : gp 6 : gp 7\n; 30 : 40 : 16 : 60 : -36 : 16 : 50\n\n;for z-only gradients:\n;gpz1: 30%\n;gpz2: 40%\n;gpz3: 16%\n;gpz4: 60%\n;gpz5: -36%\n;gpz6: 16%\n;gpz7: 50%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n;gpnam6: SMSQ10.100\n;gpnam7: SMSQ10.100\n\n\n\n;$Id: noesyhsqcgpsm3d.2,v 1.9 2012\/01\/31 17:49:28 ber Exp $\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'noesyhsqcgpsm3d.2.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"2dbbc5dc4b514d186d6b96539b2a9c15fa9d26ac","subject":"adding project_ste.cw","message":"adding project_ste.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"project_ste.cw","new_file":"project_ste.cw","new_contents":"; project_ste.cw\n; PROJECT-STE T2-D correlation sequence\n;\n; based on J.A. Aguilar, M. Nilsson, G. Bodenhausen and G. Morris\n; Chem. Commun. (2012) 48 811-813\n;\n; run as pseudo-3D\n; with presaturation\n;\n; Chris Waudby\n; July 2018\n\n#include \n#include \n#include \n\nprosol relations=\n\n;define list diff=\ndefine list diff={0.089 0.096 0.121 0.164 0.214 0.271 0.332 0.396 0.463 0.532 0.604 0.675 0.750 0.827 0.904 0.982}\n;define list ncyc = {0 1 2 4 6 8 10 13 16 19 22 26 29 33 37 41}\ndefine list ncyc = {0 41 1 37 2 33 4 29 6 26 8 22 10 19 13 16}\n\n\"p2=p1*2\"\n\"d2=250u\"\n\"d3=4*d2\" ; T2 time per loop\n\"d12=20u\"\n\"DELTA1=d2-p1\"\n\"DELTA2=d2-1.5*p1\"\n\"TAU=d20-p30*2-p19-d16*3-p11-p1*4-8u\"\n\"acqt0=-0.6366*p1\"\n\n; acquisition order = D then T2\naqseq 321\n\n1 ze\n2 30m pl9:f1\n d1 cw:f1 ph29\n 4u do:f1\n d12 pl1:f1 UNBLKGRAD\n\n ; start PROJECT echos\n p1 ph11\n\n3 DELTA1\n p2 ph2\n DELTA2\n p1 ph12\n DELTA2\n p2 ph2\n DELTA1\n lo to 3 times ncyc\n\n ; STE encoding\n p30:gp6*diff\n d16\n p2 ph14\n p30:gp6*-1*diff\n d16\n p1 ph15\n\n ; diffusion delay\n 4u\n p19:gp7\n d16 pl9:f1\n TAU cw:f1 ph1\n 4u do:f1\n\n ; water flip-down and STE decoding\n (p11:sp1 ph23:r)\n 4u pl1:f1\n p1 ph13\n p30:gp6*diff\n d16\n p2 ph1\n p30:gp6*-1*diff\n d16\n 4u BLKGRAD\n\n ; acquisition\n go=2 ph31\n 30m mc #0 to 2\n F2QF(igrad diff)\n F1QF(ncyc.inc)\nexit\n\nph1 =0\nph2 =1\nph11=0 2\nph12=1 1 3 3\nph13=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph23=2 2 2 2 3 3 3 3 0 0 0 0 1 1 1 1\nph14={0}*16 {2}*16\nph15={0}*32 {2}*32\nph29=0\nph31={0 2 0 2 1 3 1 3 2 0 2 0 3 1 3 1}*2\n {2 0 2 0 3 1 3 1 0 2 0 2 1 3 1 3}*2\n\n;pl1: f1 channel - power level for pulse (default)\n;pl9: f1 channel - power level for presaturation\n;p1 : f1 channel - 90 degree excitation pulse\n;p2 : f1 channel - 180 degree refocusing pulse\n;p19: gradient pulse 2 (spoil gradient)\n;p30: gradient pulse (little DELTA * 0.5) [2.75ms]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : tau (T2 time = 4*d2*vc)\n;d3 : total T2 time per loop\n;d12: delay for power switching [20 usec]\n;d16: delay for gradient recovery\n;d20: diffusion time (big DELTA)\n;ds : 16 \n;ns : 32*n\n\n;for z-only gradients:\n;gpz6: 100%\n;gpz7: -17.13% (spoil)\n\n;use gradient files: \n;gpnam6: SMSQ10.100\n;gpnam7: SINE.100\n\n;use AU-program dosy to calculate gradient-file Difframp\n\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'project_ste.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"6221aedae3b115ec9ac337af538e52c24afe5057","subject":"add stebpgp_f2dec.cw, 1H STE with 13C decoupling","message":"add stebpgp_f2dec.cw, 1H STE with 13C decoupling\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"stebpgp_f2dec.cw","new_file":"stebpgp_f2dec.cw","new_contents":";with 13C CPD during acquisition\n;With added presaturation (during recycle delay only)\n;Zero first-order phase correction\n;\n;stebpgp1s\n;avance-version (07\/05\/08)\n;2D sequence for diffusion measurement using stimulated echo\n;using bipolar gradient pulses for diffusion\n;using 1 spoil gradient\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n#include \n#include \n#include \n\n\ndefine list diff=\n\n\n\"p2=p1*2\"\n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\n\"TAU=8u+de-0.6366*p1\"\n\"DELTA1=d20-p1*2-p2-p30*2-d16*3-p19-TAU\"\n\n\"acqt0=de\"\n\n1 ze\n 4u pl12:f2\n d12 pl1:f1\n2 d1 \n 50u UNBLKGRAD\n p1 ph1\n p30:gp6*diff\n d16\n p2 ph2\n p30:gp6*-1*diff\n d16\n p1 ph3\n p19:gp7\n d16 \n DELTA1\n p1 ph4\n TAU\n p30:gp6*diff\n d16\n p2 ph2\n p30:gp6*-1*diff\n d16 pl12:f2\n 8u BLKGRAD\n go=2 ph31 cpd2:f2 \n d11 do:f2 mc #0 to 2 F1QF(igrad diff)\nexit\n\n\nph1= 0\nph2= 0 0 0 0 2 2 2 2\nph3= 0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph4= 0 1 2 3\nph29=0\nph31=0 3 2 1 0 3 2 1 2 1 0 3 2 1 0 3\n\n\n;pl1: f1 channel - power level for pulse (default)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p19: gradient pulse 2 (spoil gradient)\n;p30: gradient pulse (little DELTA * 0.5)\n;d1 : relaxation delay; 1-5 * T1\n;d16: delay for gradient recovery\n;d20: diffusion time (big DELTA)\n;NS : 8 * n\n;DS : 4 * m\n;td1: number of experiments\n;FnMODE: QF\n; use xf2 and DOSY processing\n\n\n;use gradient ratio: gp 6 : gp 7\n; 100 : -17.13\n\n;for z-only gradients:\n;gpz6: 100%\n;gpz7: -17.13% (spoil)\n\n;use gradient files: \n;gpnam6: SINE.100\n;gpnam7: SINE.100\n\n;use AU-program dosy to calculate gradient-file Difframp\n\n\n\n;$Id: stebpgp1s,v 1.4.6.1 2007\/05\/09 09:36:59 ber Exp $\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'stebpgp_f2dec.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"0cbda827cc1cf33c3a241d84cee6958cd7f67557","subject":"adding sfhmqcf3et.nuws.cw","message":"adding sfhmqcf3et.nuws.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"sfhmqcf3et.nuws.cw","new_file":"sfhmqcf3et.nuws.cw","new_contents":";sfhmqcf3et.nuws.cw\n;1H,15N SOFAST HMQC\n;phase sensitive using Echo\/Anti-Echo (Hurd & John 1991)\n; Modern Instrumental Analysis, edited by Satinder Ahuja, Neil Jespersen, p286\n;with apodisation-weighted sampling\n;with decoupling during acquisition\n;\n;set sampling schedule via vclist:\n; total number of scans = ns * c\n; add one to first point of vclist to allow for dummy scans\n;\n;modified Chris Waudby 02\/05\/18\n;\n;P.Schanda and B. Brutscher, J. Am. Chem. Soc. 127, 8014 (2005)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n#ifdef NUWS\ndefine loopcounter myCounter\n\"myCounter=0\"\n#endif \/* NUWS *\/\n\n\"cnst4=92\"\n\n\"d11=30m\"\n\"d12=20u\"\n\"d21=1s\/(cnst4*2)\"\n\n\"p22=2*p21\"\n\n\"in0=inf1\/2\"\n\n\"d0=3u\"\n\n\"DELTA=p21*0.6366+p17+d17-p40*0.5-d0\"\n\"DELTA1=d21-p39*cnst39\"\n\"DELTA2=d21-p17-d16-4u\"\n\"acqt0=0\"\n\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\n\n1 ze\n d11 pl26:f3\n2 d1 do:f3\n3 d12 pl3:f3\n 50u UNBLKGRAD\n\n ; purge equilibrium 15N\n (p21 ph1):f3\n 4u\n p16:gp3\n d16\n\n (p39:sp23 ph1):f1\n DELTA1\n\n (p21 ph3):f3\n p17:gp1\n d17\n (p22 ph2):f3\n DELTA\n\n d0\n (p40:sp24 ph1):f1\n d0\n\n DELTA\n (p22 ph1):f3\n p17:gp1\n d17\n (p21 ph4):f3\n\n DELTA2\n p17:gp2*EA\n d16 pl26:f3\n 4u BLKGRAD\n go=2 ph31 cpd3:f3\n\n#ifdef NUWS\n if \"myCounter==1\" goto 10\n zd\n \"myCounter=1\"\n10 4u\n ; repeat acquisition block according to schedule in vclist\n lo to 2 times c\n 3m ivc\n#endif \/* NUWS *\/\n\n d1 do:f3 mc #0 to 2\n F1EA(igrad EA, id0 & ip3*2 & ip31*2)\nexit\n\n\nph1=0\nph2=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph3=0 2\nph4=0 0 2 2\nph31=0 2 2 0 2 0 0 2\n\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB decoupling (low power)\n;sp23: f1 channel - shaped pulse 120 degree\n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n; (or Q5.1000 (90o) (2.0ms at 600.13 MHz) )\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) = in0\/2-p3*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(2J)NH\n;cnst4: = J(NH) [92 Hz]\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/ SW(N) = 2 * DW(N)\n;nd0: 1\n;NS: 4 * n\n;DS: 16\n;aq: <= 50 msec\n;td1: number of experiments\n;FnMODE: Echo-AntiEcho\n;cpd3: decoupling according to sequence defined by cpdprg3: garp4.p62\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n; use pulse of >= 350 usec\n\n;for z-only gradients:\n;gpz1: 40%\n;gpz2: -8.1%\n;gpz3: 31%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n\n\n ;preprocessor-flags-start\n ;preprocessor-flags-end\n\n\n;Processing\n\n;PHC0(F1): 0\n;PHC1(F1): 0\n;FCOR(F1): 0.5\n\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'sfhmqcf3et.nuws.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"81129dc5feda129167f44bf426a4b32e53adf4bd","subject":"add hmqcnoesyhmqcccgpph.4d.2.cw","message":"add hmqcnoesyhmqcccgpph.4d.2.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hmqcnoesyhmqcccgpph.4d.2.cw","new_file":"hmqcnoesyhmqcccgpph.4d.2.cw","new_contents":";4D 13C HMQC-NOESY-13C HMQC\n;gradient selection in second HMQC\n;for methyl-methyl NOES\n;NUS with random quadrature detection\n; (thanks to Daniel Nietlispach)\n;Chris W, Dec 2017\n;\n; uses vclist and vplist to set evolution times and phases\n; vclist = t1\n; t2\n; t3\n; ...\n; vplist = 1 (r)\n; 2 (i)\n; 1 (E\/AE)\n; ...\n;\n;F1(H) -> F2(H[mq],t1,d30) -> F2(C[mq],t2,d0) ---NOE--> F1(H) -> F2(C[mq],t3,d10) -> F1(H,t4)\n;\n;MQ evolution for 1H (taking advantage of methyl trosy)\n;Uses half-dwell first-point delay by default in all indirect dims\n;Option for off-res presat\n;Removal of 13C equilibrium magnetisation\n;Delays adjusted for zero first-order phase correction in acqusition dim\n\n\n;$CLASS=HighRes\n;$DIM=4D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n;------------standard delays\/pulses\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=30m\"\n\n\n;------------summary\n; t1 t2 t3 t4\n;nucleus 1H 13C 13C 1H\n; noe noe dir dir\n;axis F1 F2 F3 F4\n;delay d0 d10 d20\n;increments id0 id10 id20\n;initial dwell 1\/2 1\/2 1\/2\n;mode states states E\/AE direct\n;tppi? tppi tppi tppi\n;aqseq 4321\n\n;------------increments\n\"in0=inf1\/2\" ; t1 (1Hnoe)\n\"in10=inf2\/2\" ; t2 (13Cnoe)\n\"in20=inf3\/2\" ; t3 (13Cdir)\n\n;------------initial evolution times\n\"d0=in0\/2-p3\" ; t1 (1Hnoe)\n\"d10=in10\/2-p2\" ; t2 (13Cnoe)\n\"d20=3u\" ; t3 (13Cdir)\n\n;------------other delays\n\"TAU=d8-p16*2-d16*2-p3\"\n\"DELTA=p3*0.6366+p17+d17-p2-d0\"\n\"DELTA1=d2-p16-d16\"\n\"DELTA2=d2-0.6366*p1\"\n\"DELTA3=d2-p17-d16-4u-de\"\n\n\"acqt0=de\"\n\n\n;------------NUS preamble\n; loop counters\n\"l5=1\" ; t1\n\"l6=1\" ; t2\n\"l7=1\" ; t3\n\"l0=1\" ; for gradient selection in t3\n\n;set l1 = numner of NUS points to record\n\n\n\n;------------loop for NUS points\nze\n1 d11 pl12:f2\n\n;------------calculate NUS stuff here\n; 1. reset loop counters and phases\n20u rp11\n20u rp12\n20u rp13\n20u rp31\n20u ru5\n20u ru6\n20u ru7\n\n; 2. set l5,l6,l7 = vc\n41 20u iu5\n lo to 41 times c\n 20u ivc\n\n51 20u iu6\n lo to 51 times c\n 20u ivc\n\n61 20u iu7\n lo to 61 times c\n 20u ivc\n\n\"d31=20m-20u*(l5-1)-20u*(l6-1)-20u*(l7-1)\"\nd31 ; compensate for calculation time\n\n; 3. states-tppi for phases p11,p12,p13\nif \"l5%2 == 1\"\n {\n ip11*2\n ip31*2\n }\nif \"l6%2 == 1\"\n {\n ip12*2\n ip31*2\n }\nif \"l7%2 == 1\"\n {\n ip13*2\n ip31*2\n }\n\n; 4. set phases for quadrature detection\nif \"vp > 1\" ; t1\n {\n ip11\n }\n 20u ivp\n\nif \"vp > 1\" ; t2\n {\n 20u ip12\n }\n 20u ivp\n\nif \"vp == 1\" ; t3 (echo\/anti-echo)\n {\n \"l0=1\"\n }\nelse\n {\n \"l0=2\"\n }\n 20u ivp\n\n; 5. calculate evolution times\n20u rd0\n20u rd10\n20u rd20\n\"d0=d0+in0*(l5-2)\"\n\"d10=d10+in10*(l6-2)\"\n\"d20=d20+in20*(l7-2)\"\n20u\n\n\n\n;------------ns loop\n2 d11 do:f2\n 4u BLKGRAD\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n# endif \/*OFFRES_PRESAT*\/\n 4u pl9:f1\n d1 cw:f1 ph29\n 4u do:f1\n 4u pl1:f1 pl2:f2\n 4u fq=0:f1\n 4u UNBLKGRAD\n\n;------------kill equm 13C magnetisation\n (p3 ph1):f2\n 4u\n p16:gp1\n d16*2\n\n;------------start first 13C HMQC element\n (p1 ph11):f1\n DELTA1\n p16:gp2\n d16\n\n (p3 ph12):f2\n ; t1 - 1H F1 indirect evolution (as MQ)\n d0\n (p4 ph2):f2\n d0\n ; t2 - 13C F2 evolution (MQ)\n d10\n (p1 ph1):f1\n (p2 ph2):f1\n (p1 ph1):f1\n d10\n (p3 ph1):f2\n\n p16:gp2\n d16\n DELTA1\n (p1 ph3):f1\n\n\n;------------NOE mixing period\n TAU\n\n p16:gp3*0.71\n d16\n (p3 ph1):f2\n p16:gp3\n d16\n\n\n;------------start second 13C HMQC element (gradient selected)\n (p1 ph1):f1\n DELTA2\n\n (p3 ph13):f2\n p17:gp4\n d17\n (p4 ph2):f2\n DELTA\n d20\n (p1 ph1):f1\n (p2 ph2):f1\n (p1 ph1):f1\n d20\n DELTA\n (p4 ph1):f2\n p17:gp4\n d17\n (p3 ph4):f2\n\n DELTA3 pl12:f2\n if \"l0 % 2 == 1\"\n {\n p17:gp5\n d16\n }\n else\n {\n p17:gp5*-1\n d16\n }\n 4u BLKGRAD\n\n;------------acquisition (ns)\n go=2 ph31 cpd2:f2\n\n;------------loop back and calculate next NUS\/RQC point\n d11 do:f2 wr #0 if #0 zd\n lo to 1 times l1\n\n 20u BLKGRAD\n\nexit\n\n\nph1= 0\nph2= 1\n;ph3=(8) 1\nph3= 0\nph11=0\nph12=0 2\nph13=0\nph29=0\nph31=0 2\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse [1 msec]\n;p17: second gradient pulse [250 usec]\n;d0 : incremented delay (4D)\n;d10: incremented delay (4D)\n;d20: incremented delay (4D)\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d8 : mixing time\n;d11: delay for disk I\/O [30 msec]\n;d16: delay for homospoil\/gradient recovery [200 usec]\n;d17: short delay for homospoil\/gradient recovery [100 usec]\n;l1: number of NUS points\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(H)\n;inf2: 1\/SW(C) = 2 * DW(C)\n;inf3: 1\/SW(C) = 2 * DW(C)\n;in0: 1\/(2 * SW(H)) = DW(H)\n;in10: 1\/(2 * SW(C)) = DW(C)\n;in20: 1\/(2 * SW(C)) = DW(C)\n;nd0: 2\n;nd10: 2\n;nd20: 2\n;NS: 2 * n\n;DS: 16\n;td1: number of experiments in F1\n;td2: number of experiments in F2\n;td3: number of experiments in F3\n;FnMODE: States-TPPI (or States) in F1\n;FnMODE: States-TPPI (or States) in F2\n;FnMODE: States-TPPI (or States) in F3\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 13%\n;gpz3: 50%\n;gpz4: 40%\n;gpz5: 20.1%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SINE.20\n;gpnam5: SINE.20\n\n ;preprocessor-flags-start\n;OFFRES_PRESAT: for off-resonance presaturation, set cnst21=o1(water)\n;F2_plane: for zero 13C phase evolution in F3\n;F3_plane: for zero 13C phase evolution in F2\n;NUS: for non-uniform sampling (Topspin 3)\n ;preprocessor-flags-end\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'hmqcnoesyhmqcccgpph.4d.2.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"364e8aba5407e3afd54badf1f7230f58bff1a488","subject":"add sfhzdqcnoesysfhmqcgpph.cw","message":"add sfhzdqcnoesysfhmqcgpph.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"sfhzdqcnoesysfhmqcgpph.cw","new_file":"sfhzdqcnoesysfhmqcgpph.cw","new_contents":";3D methyl C(Z\/D-quantum)CH SFH(Z\/D)QC-NOESY-SFHMQC\n;for methyl-methyl NOES\n;run with F1 as QF, td = 4 * actual td (for interleaving)\n\n;Option for NUS using Topspin 3\n;Chris W, Oct 2018\n\n;F1(H) -> F2(C[ZQ\/DQ],t1) ---NOE--> F1(H) -> F2(C[mq],t2) -> F1(H,t3)\n;\n;Indirect evolution order is t2, t1 (13Cdir, 13Cnoe)\n;Uses half-dwell first-point delay by default in all indirect dims\n;Option for off-res presat\n;Options for 2D planes in each 13C dim\n; (set both to get 1D or 2D HH plane with no 13C phase evolution)\n;Removal of 13C equilibrium magnetisation\n;Delays adjusted for zero first-order phase correction in acqusition dim\n\n\n;$CLASS=HighRes\n;$DIM=4D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=45m\" ; for disk access\n\n\n\n;------------options for first (in transfer pathway) 13C dim (F1)\n\"in0=inf1\"\t\t; first 13C dim \n\"d0=in0\/2-p3*4\/3.1415\"\n\n;------------options for second (in transfer pathway) 13C dim (F2)\n\"in10=inf2\"\t\t; second 13C dim\n\"d10=in10\/2-p3*4\/3.1415\"\n\n\n; place pulses on-resonance\n;\"spoff23=bf1*(cnst19\/1000000)-o1\"\n;\"spoff24=bf1*(cnst19\/1000000)-o1\"\n;\"spoff25=bf1*(cnst19\/1000000)-o1\"\n\n\"TAU=d8-p16*2-d16*2-p3-8u\" ; noe mixing time\n\n\n; delays for first SFHMQC\n\"DELTA1=d2-p41*cnst39-p16-d16\"\n\"DELTA4=d2-p41*cnst39-p16-d16-p40*0.5\"\n\n; delays for second SFHMQC\n\"DELTA2=d2-p16-d16-p39*cnst39\"\n\"DELTA3=p39*cnst39-de-4u\"\n\"acqt0=de\"\n\naqseq 312\n\n\n1 ze\n d11 pl12:f2\n 4u BLKGRAD\n2 d11 do:f2\n d1 pl2:f2\n 50u UNBLKGRAD\n\n;-------------------------kill equm 13C magnetisation\n\n (p3 ph1):f2\n 4u\n p16:gp1\n d16*2\n\n;-------------------------start first 13C HMQC element\n;uses DELTA1, DELTA4, DELTA5\n (p41:sp25 ph11):f1\n p16:gp2\n d16\n (lalign (DELTA4 p40:sp24 ph1) (DELTA1 p3 ph12 d0 p3 ph1 DELTA1):f2)\n p16:gp2\n d16 \n (p41:sp25 ph1):f1\n\n;------------------------start NOE period\n 4u\n p16:gp3*0.71\n d16\n (p3 ph1):f2\n 4u\n p16:gp3\n d16\n\n\n TAU\n\n\n;------------------------start second 13C HMQC element (120o excitation)\n;uses DELTA2, DELTA3\n (p39:sp23 ph1):f1\n p16:gp4\n d16\n\n (center (p40:sp24 ph2):f1 (DELTA2 p3 ph13 d10 p3 ph1 DELTA2):f2 )\n\n DELTA3\n p16:gp4\n d16 pl12:f2\n 4u BLKGRAD\n go=2 ph31 cpd2:f2\n\n d11 do:f2 mc #0 to 2\n F1I(ip11, 2, ip12, 2)\n F1QF(id0)\n F2PH(rd0 & ip13, id10)\n 4u BLKGRAD\n\nexit\n\n\nph1= 0\nph2= 1\nph11=0\nph12=0 \nph13=0 2\nph31=0 2\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse [1 msec]\n;p19: second gradient pulse [250 usec]\n;p22: f3 channel - 180 degree high power pulse\n;p28: f1 channel - trim pulse [1 msec]\n;d0 : incremented delay (4D)\n;d10: incremented delay (4D)\n;d20: decremented delay (4D)\n;d28: incremented delay (4D)\n;d30: incremented delay (4D)\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d8 : mixing time\n;d11: delay for disk I\/O [45 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(H)\n;inf2: 1\/SW(C) = 2 * DW(C)\n;inf3: 1\/SW(C) = 2 * DW(C)\n;in0: 1\/(2 * SW(C)) = DW(C)\n;in10: 1\/(2 * SW(C)) = DW(C)\n;in30: 1\/(2 * SW(H)) = DW(H)\n;nd0: 2\n;nd10: 2\n;NS: 2 * n\n;DS: 128\n;td1: number of experiments in F1\n;td2: number of experiments in F2\n;FnMODE: States-TPPI (or States) in F1\n;FnMODE: States-TPPI (or States) in F2\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o)\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 \/ Reburp\n;p41: f1 channel - 90 degree shaped pulse for excitation\n; Pc9_4_90.1000 \n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 29%\n;gpz3: 23%\n;gpz4: 13%\n;gpz5: 43%\n;gpz6: 19%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SINE.50\n;gpnam3: SINE.100\n;gpnam4: SINE.100\n;gpnam5: SINE.50\n;gpnam6: SINE.100\n\n ;preprocessor-flags-start\n;NUS: for non-uniform sampling (Topspin 3)\n ;preprocessor-flags-end\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'sfhzdqcnoesysfhmqcgpph.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"b93802eac65e12b893801dfeec0bccf6551610e4","subject":"created b_trosy_hmqc.cw","message":"created b_trosy_hmqc.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"b_trosy_hmqc.cw","new_file":"b_trosy_hmqc.cw","new_contents":";BEST-TROSY-HMQC\n;Chris Waudby, Aug 2019\n;\n;options:\n; -DONE_D = first-row\n; -DOFFRES_PRESAT = presat, pl9 on cnst21 (Hz bf)\n\nprosol relations=\n\n#include \n#include \n#include \n\n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d21=1s\/(cnst4*4)\"\n\n\"p22=p21*2\"\n\n\"in0=inf1\"\n# ifdef ONE_D\n\"d0=2u\"\n#else\n\"d0=in0\/2-p21*4\/3.1415\"\n# endif \/*ONE_D*\/\n\n\"d2=p39-p39*cnst39-0.3633*p21\"\n\"d3=0.5*p40-0.3633*p21\"\n\"DELTA1=d21-p39*cnst39-p40*0.5-p16-d16-4u\"\n\"DELTA2=d21-0.3633*p21-p16-d16-4u-0.5*p40\"\n\"DELTA3=d21-p40-p16-d16-4u\"\n\"DELTA4=d21-0.5*p40-p16-d16-4u-p21-de\"\n\"acqt0=de\"\n\n#ifdef LABEL_CN\n\"d10=DELTA3+d3+p21+d0*0.5-p8*0.5\"\n\"d9=DELTA3+d3+p21+d0*0.5-p8*0.5\"\n\"in10=in0*0.5\"\n\"in9=in0*0.5\"\n#endif\n\n# ifdef OFFRES_PRESAT\n \"TAU=d1-d11-60u-d12*2-d13-d12-50u-p21-2*p16-2*d16-12u\"\n# else\n \"TAU=d1-d11-d12-50u-p21-2*p16-2*d16-12u\"\n# endif \/*OFFRES_PRESAT*\/\n\n\n;\"spoff23=bf1*(cnst19\/1000000)-o1\"\n;\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\"spoff23=0\" ; for amides on-resonance (recommended)\n\"spoff24=0\"\n\n\n\"l0=1\" ; loop counter for shifting 1H 180 pulse between echo\/anti-echoes\n\n\n1 ze \n d11 \n2 d11 \n\n 4u UNBLKGRAD\n p16:gp3\n d16\n 4u BLKGRAD\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n TAU cw:f1 ph1\n d13 do:f1\n d12 pl1:f1\n 30u fq=0:f1\n# else\n TAU\n# endif \/*OFFRES_PRESAT*\/\n\n3 d12 pl3:f3\n 50u UNBLKGRAD\n\n ; purge Nz\n (p21 ph1):f3\n 4u\n p16:gp0\n d16\n\n ; begin main sequence\n if \"l0 %2 == 1\"\n {\n ; echo\n (p39:sp23 ph10) (d2 p21 ph11):f3\n DELTA1\n 4u\n p16:gp1\n d16\n (center (p40:sp24 ph1) (p22 ph11):f3 )\n 4u\n p16:gp1\n d16\n (center (p40:sp24 ph1):f1 (DELTA2 p21 ph12 d0 p21 ph13 DELTA2):f3 )\n 4u\n p16:gp2\n d16\n (center (p40:sp24 ph1) (p22 ph13):f3 )\n 4u\n p16:gp2\n d16\n DELTA4 BLKGRAD\n (p21 ph14):f3\n }\n else\n {\n ; anti-echo\n (p39:sp23 ph10) (d2 p21 ph21):f3\n DELTA1\n 4u\n p16:gp1\n d16\n (center (p40:sp24 ph1) (p22 ph21):f3 )\n 4u\n p16:gp1\n d16\n (center (p40:sp24 ph1):f1 (DELTA2 p21 ph22 d0 p21 ph23 DELTA2):f3 )\n 4u\n p16:gp2\n d16\n (center (p40:sp24 ph1) (p22 ph23):f3 )\n 4u\n p16:gp2\n d16\n DELTA4 BLKGRAD\n (p21 ph24):f3\n }\n go=2 ph31 \n d11 mc #0 to 2 \n F1EA(iu0, id0)\n\nexit \n \nph1=0 \nph10=0\n\n;spin dynamic phases:\n;ph11=0 1 2 3 3 0 1 2 2 3 0 1 1 2 3 0\n;ph12=1 2 3 0 0 1 2 3 3 0 1 2 2 3 0 1\n;ph13=0 1 2 3\n;ph14=1 2 3 0\n;ph21=0 1 2 3 1 2 3 0 2 3 0 1 3 0 1 2\n;ph22=3 0 1 2 0 1 2 3 1 2 3 0 2 3 0 1\n;ph23=0 1 2 3\n;ph24=3 0 1 2\n\n;bruker phases:\nph11=0 1 2 3\nph12=1 0 3 2\nph13=0\nph14=3\nph21=0 3 2 1\nph22=3 0 1 2\nph23=0\nph24=1\n\nph31=0 1 2 3\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB decoupling (low power)\n;sp23: f1 channel - shaped pulse 120 degree \n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n; (or Q5.1000 (90o) (2.0ms at 600.13 MHz) )\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) = in0\/2-p21*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(4J)NH\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_90.1000: 0.514\n; Pc9_4_120.1000: 0.529\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/ SW(N) = 2 * DW(N)\n;nd0: 1\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: Echo-AntiEcho\n\n\n;use gradient ratio:\tgp 0 : gp 1 : gp 2\n;\t\t\t-16 : 11 : 7\n\n\n;for z-only gradients:\n;gpz0: -16%\n;gpz1: 11%\n;gpz2: 7%\n;gpz3: -23%\n\n;use gradient files: \n;gpnam0: SMSQ10.100\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n\n\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'b_trosy_hmqc.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"cc8d3adc68db2c31a273fafe17b3d802f92b15aa","subject":"adding sfhmqcf3gpph_T2.cw (tested)","message":"adding sfhmqcf3gpph_T2.cw (tested)\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"sfhmqcf3gpph_T2.cw","new_file":"sfhmqcf3gpph_T2.cw","new_contents":";Added option for off-resonance presat (e.g. to suppress urea signal), 21\/6\/15\n;\n;With option for 1D (first row)\n;\n;sfhmqcf3gpph\n;avance-version (09\/11\/18)\n;SOFAST HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;P.Schanda and B. Brutscher, J. Am. Chem. Soc. 127, 8014 (2005)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\"cnst4=92\"\n\n\"p22=2*p21\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d21=1s\/(cnst4*2)\"\n\n\n\"in0=inf2\"\n\n# ifndef ONE_D\n\n\"d0=in0\/2-p21*4\/3.1415\"\n\n# endif \/*ONE_D*\/\n\n\n\"DELTA=d21-p16-d16\"\n\"DELTA4=d16-de-4u\"\n\"acqt0=de\"\n\n\n# ifdef OFFRES_PRESAT\n \"TAU=d1-10m-60u-d12*2-d13\"\n# else\n \"TAU=d1-10m\"\n# endif \/*OFFRES_PRESAT*\/\n\ndefine delay vdmin\n\"vdmin=4*larger(p21+0.5*p40,p21+cnst39*p39)\"\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\n\n1 ze \n d11 pl26:f3\n2 10m do:f3\n\n \"DELTA1=0.25*vd-p21-cnst39*p39\"\n \"DELTA2=0.25*vd-p21-0.5*p40\"\n \"DELTA3=0.25*vd-p21\"\n\n# ifdef OFFRES_PRESAT\n\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n TAU cw:f1 ph29\n d13 do:f1\n d12 pl1:f1\n 30u fq=0:f1\n\n# else\n\n TAU\n\n# endif \/*OFFRES_PRESAT*\/\n\n3 d12 pl3:f3\n 50u UNBLKGRAD\n\n p16:gp2\n d16\n\n (p39:sp23 ph1):f1\n DELTA1\n (p22 ph1):f3\n DELTA2\n (p40:sp24 ph13):f1\n DELTA2\n (p22 ph2):f3\n DELTA3\n\n p16:gp1\n d16\n\n# ifndef ONE_D\n\n# ifdef LABEL_CN\n (center (p40:sp24 ph2):f1 (p8:sp13 ph1):f2 (DELTA p21 ph3 d0 p21 ph4 DELTA):f3 )\n# else\n (center (p40:sp24 ph2):f1 (DELTA p21 ph3 d0 p21 ph4 DELTA):f3 )\n# endif \/*LABEL_CN*\/\n\n# else\n\n (center (p40:sp24 ph2):f1 (DELTA p21 ph3 6u p21 ph4 DELTA):f3 )\n\n# endif \/*ONE_D*\/\n\n p16:gp1\n DELTA4 pl26:f3\n 4u BLKGRAD\n go=2 ph31 cpd3:f3 \n 10m do:f3 mc #0 to 2 \n F1QF(ivd)\n F2PH(ip3, id0)\nexit \n \n\nph1=0 \nph2=0 \nph3=0 2\nph4=0 0 2 2 \nph13=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph29=0\nph31=0 2 2 0 2 0 0 2\n\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB decoupling (low power)\n;sp13: f2 channel - shaped pulse 180 degree (adiabatic)\n;sp23: f1 channel - shaped pulse 120 degree \n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n; (or Q5.1000 (90o) (2.0ms at 600.13 MHz) )\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) = in0\/2-p21*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(2J)NH\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n; Q5.1000: -0.07\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/ SW(N) = 2 * DW(N)\n;nd0: 1\n;NS: 2 * n\n;DS: 16\n;aq: <= 50 msec\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEC\n;cpd3: decoupling according to sequence defined by cpdprg3: garp4.p62\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n; use pulse of >= 350 usec\n\n\n;use gradient ratio:\tgp 1 : gp 2\n;\t\t\t 11 : 7\n\n\n;for z-only gradients:\n;gpz1: 11%\n;gpz2: 7%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with\n; option -DLABEL_CN (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n;$Id: sfhmqcf3gpph,v 1.1.2.8 2009\/11\/18 11:19:58 ber Exp $\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'sfhmqcf3gpph_T2.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"7cfa332316ab30696243f861b1ee3585201e5e77","subject":"add cosy1pulse.cw","message":"add cosy1pulse.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"cosy1pulse.cw","new_file":"cosy1pulse.cw","new_contents":";cosyph\n;avance-version (12\/01\/11)\n;2D homonuclear shift correlation\n;phase sensitive\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n\n\n\"in0=inf1\"\n\n\"d0=3u\"\n\"d2=p1*0.6366+3u\"\n\"acqt0=-d2\"\n\n1 ze\n2 d1\n p1 ph1\n d0\n go=2 ph31\n d1 mc #0 to 2 F1QF(id0) \nexit\n\n\nph1= 0 1 2 3\nph31=0 1 2 3\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;p0 : f1 channel - 20 to 90 degree high power pulse\n;p1 : f1 channel - 90 degree high power pulse\n;d0 : incremented delay (2D)\n;d1 : relaxation delay; 1-5 * T1\n;inf1: 1\/SW = 2 * DW\n;in0: 1\/(1 * SW) = 2 * DW\n;nd0: 1\n;ns: 4 * n\n;ds: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n;$Id: cosyph,v 1.9 2012\/01\/31 17:49:22 ber Exp $\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'cosy1pulse.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"177595e33a5c96d3c4bf3b2ff30fb687c8e56500","subject":"creating b_hsqcf3gpph.cw","message":"creating b_hsqcf3gpph.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"b_hsqcf3gpph.cw","new_file":"b_hsqcf3gpph.cw","new_contents":";BEST-15N HSQC, using PC-9 shapes for all 90deg pulses on Hn\n;Chris W, Aug 2018\n;\n;b_hsqcf3gpph.cw\n;avance-version (08\/01\/24)\n;(best)-HSQC\n;2D H-1\/X correlation via double inept transfer\n; using sensitivity improvement\n;phase sensitive using Echo\/Antiecho-TPPI gradient selection\n;with decoupling during acquisition\n;using f3 - channel\n;with gradients in back-inept\n;\n;(A.G. Palmer III, J. Cavanagh, P.E. Wright & M. Rance, J. Magn.\n; Reson. 93, 151-170 (1991) )\n;(L.E. Kay, P. Keifer & T. Saarinen, J. Am. Chem. Soc. 114,\n; 10663-5 (1992) )\n;(J. Schleucher, M. Schwendinger, M. Sattler, P. Schmidt,\n; O. Schedletzky, S.J. Glaser, O.W. Sorensen & C. Griesinger, \n; J. Biomol. NMR 4, 301-306 (1994) )\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"p22=p21*2\"\n\"d11=30m\"\n\"d12=20u\"\n\"d26=1s\/(cnst4*4)\"\n\n\"d0=inf1\/2-2*0.6366*p21\"\n\"in0=inf1\"\n\n\"DELTA1=d26-p19-d16-p41*cnst41-p42*cnst42\"\n\"DELTA2=DELTA1+p41*cnst41-4u-de\"\n\n\"spoff25=bf1*(cnst19\/1000000)-o1\"\n\"spoff26=bf1*(cnst19\/1000000)-o1\"\n\"spoff27=bf1*(cnst19\/1000000)-o1\"\n\"d42=p42\"\n\n\n1 ze\n d11 pl26:f3 pl0:f1\n2 d11 do:f3\n d1\n 50u UNBLKGRAD\n 4u pl3:f3\n\n ; first INEPT\n (p41:sp25 ph1)\n DELTA1\n p19:gp1\n d16\n (center (p42:sp26 ph1) (p22 ph1):f3 )\n DELTA1\n p19:gp1\n d16\n (p41:sp27 ph2):f1\n\n ; zz filter\n p16:gp2\n d16\n\n ; t1 evolution\n# ifdef LABEL_CN\n (center\n (p42:sp26 ph5):f1\n (p8:sp13 ph1):f2\n (d42*0.5 p21 ph3 d0 p21 ph4 d42*0.5):f3\n )\n# else\n (center\n (p42:sp26 ph5):f1\n (d42*0.5 p21 ph3 d0 p21 ph4 d42*0.5):f3\n )\n# endif \/*LABEL_CN*\/\n\n ; zz filter\n p16:gp3\n d16\n\n ; retro-INEPT\n (p41:sp25 ph1)\n DELTA1\n p19:gp1\n d16\n (center (p42:sp26 ph1) (p22 ph1):f3 )\n DELTA2 pl26:f3\n p19:gp1\n d16\n 4u BLKGRAD \n\n ; acquisition\n go=2 ph31 cpd3:f3\n d11 do:f3 mc #0 to 2 \n F1PH(ip3, id0)\nexit\n \n\nph1=0 \nph2=1\nph3=0 2\nph4=0 0 2 2\nph5=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph31=0 2 2 0\n \n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB low power decoupling\n;sp13: f2 channel - shaped pulse 180 degree (adiabatic)\n;sp25: f1 channel - shaped pulse 90 degree (Pc9_4_90.1000)\n;sp26: f1 channel - shaped pulse 180 degree (Reburp.1000)\n;sp27: f1 channel - shaped pulse 90 degree (Pc9_4_90.1000)\n; for time reversed pulse\n;sp30: f1 channel - shaped pulse 180 degree (Bip720,50,20.1)\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p16: homospoil\/gradient pulse [1 msec]\n;p19: gradient pulse 2 [500 usec]\n;p21: f3 channel - 90 degree high power pulse\n;p22: f3 channel - 180 degree high power pulse\n;p29: gradient pulse 3 [250 usec]\n;p41: f1 channel - 90 degree shaped pulse for excitation\n; Pc9_4_90.1000 (2230 usec at 600 MHz)\n;p42: f1 channel - 180 degree shaped pulse for refocusing\n; Reburp.1000 (1680 usec at 600 MHz)\n;p43: f1 channel - 90 degree shaped pulse for excitation\n; Bip720,50,20.1 (200us at 600 MHz)\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d11: delay for disk I\/O [30 msec]\n;d16: delay for homospoil\/gradient recovery\n;d26: 1\/(4J(NH))\n;d63: set to zero unless DELTA becomes negative\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst41: compensation of coupling evolution during p41\n; Pc9_4_90.1000: 0.514\n;cnst42: compensation of coupling evolution during p42\n; Reburp.1000: 0.475\n;NS: 2 * n\n;DS: >= 16\n;aq: <= 50 msec (or <100ms with d1>100ms)\n;td1: number of experiments\n;FnMODE: echo-antiecho\n;cpd3: decoupling according to sequence defined by cpdprg3: garp4.p62\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n;for z-only gradients:\n;gpz1: 8%\n;gpz2: 13% for N-15\n;gpz3: -7%\n\n;use gradient files: \n;gpnam1: SMSQ10.50\n;gpnam2: SMSQ10.50\n;gpnam3: SMSQ10.50\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with \n; option -DLABEL_CN (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'b_hsqcf3gpph.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"abae9cd6fb4f4575b1b13154f3a3224f037f2ba3","subject":"creating noesyhsqcfpf3gpphwg.2.cw","message":"creating noesyhsqcfpf3gpphwg.2.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"noesyhsqcfpf3gpphwg.2.cw","new_file":"noesyhsqcfpf3gpphwg.2.cw","new_contents":";NOESY-15N HSQC (derived from hsqcfpf3gpphwg.3.2.jk)\n;For 15N-labelled samples only (no 13C decoupling)\n;With water flipback\n; using separate pulses for initial 1H evolution and in HSQC\n\n;\n;$CLASS=HighRes\n;$DIM=3D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n \n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\"d11=30m\"\n\"d12=20u\"\n;\"d13=4u\"\n\"d26=1s\/(cnst4*4)\"\n\n\n\"in0=inf1\"\n\"in10=inf2\/4\"\n\n\"DELTA1=d26-p16-d16-4u\"\n\"DELTA2=d26-p19-d16-p11-d12-4u\"\n\"DELTA3=d26-p19-d16-p11-d12-8u-de+0.63662*p1\"\n\n\"TAU=d8-p16-d16-p11-20u\"\n\n\n# ifdef H_SINGLEDWELL\n \"d0=in0-1.27324*p1\"\n# else\n \"d0=in0\/2-1.27324*p1\"\n# endif \/*H_SINGLEDWELL*\/\n\n# ifdef N_SINGLEDWELL\n \"d10=in10-0.5*(10u+p1+0.63662*p21)\"\n# else\n \"d10=in10\/2-0.5*(10u+p1+0.63662*p21)\"\n# endif \/*N_SINGLEDWELL*\/\n\n\"acqt0=0\"\n\naqseq 321\n\n\n1 ze \n d11 pl16:f3\n2 d11 do:f3\n\n d1\n\n3 d12 pl1:f1 pl3:f3\n 50u UNBLKGRAD\n\n (p21 ph1):f3\n 4u\n p16:gp1\n d16\n (p21 ph2):f3\n 4u\n p16:gp1*0.7\n d16*2\n\n# ifndef NH_PLANE\n\n 10u pl0:f1\n (p12:sp2 ph20:r):f1\t\t; flipdown(-x\/x), z -> y\/-y\n 10u pl1:f1\n\n if \"d0+2*p1 < p22\"\n {\n (p1 ph10 d0 p1 ph11):f1\n }\n else\n {\n (center (p1 ph10 d0 p1 ph11):f1 (p22 ph5):f3 )\n }\n\n 10u pl0:f1\n (p12:sp12 ph21:r):f1\t; flipback(-x\/x), -y\/y -> z\n 10u pl1:f1\n \n TAU\n\n p16:gp2\n d16\n\n# endif \/*NH_PLANE*\/\n \n (p1 ph1)\n 4u\n p16:gp3\n d16\n DELTA1\n (center (p2 ph2) (p22 ph6):f3 )\n DELTA1\n 4u\n p16:gp3\n d16\n (p1 ph2) \n\n 4u pl0:f1\n (p11:sp1 ph8:r):f1\t; flipdown(x), -y -> -z\n 4u\n p16:gp4\n d16 pl1:f1\n\n# ifdef HH_PLANE\n\n (p21 ph3):f3\n 2u\n (p21 ph4):f3\n 2u\n (p2 ph5):f1\n\n# else\n\n (p21 ph3):f3\n 2u\n d10 gron0\n d10 gron0*-1\n 8u groff\n (p2 ph5):f1\n 2u\n d10 gron0\n d10 gron0*-1\n 8u groff\n (p21 ph4):f3\n\n# endif \/*HH_PLANE*\/\n\n 4u\n p16:gp6\n d16 pl0:f1\n (p11:sp1 ph7:r):f1\t; flipdown(-x), z -> y\n 4u\n 4u pl1:f1\n\n (p1 ph1)\n 4u\n p19:gp5\n d16 pl0:f1\n DELTA2\n (p11:sp1 ph7:r):f1\t; flipdown(-x), z -> y\n d12 pl1:f1\n (center (p2 ph1) (p22 ph1):f3 )\n d12 pl0:f1\n (p11:sp11 ph9:r):f1\t; flipback(-x), -y -> z\n 4u\n p19:gp5\n d16 pl16:f3\n DELTA3\n 4u BLKGRAD\n\n go=2 ph31 cpd3:f3\n d11 do:f3 mc #0 to 2 \n\tF1PH(rp3 & rp6 & rd10 & ip11 & ip21, id0)\n\tF2PH(ip3 & ip6, id10)\nexit \n \n\nph1=0\nph2=1\nph6=0\nph7=2\nph8=0\nph9=2\n\n# ifndef NH_PLANE\n\nph3=0 2\nph4=0 0 0 0 2 2 2 2\nph5=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph10=0 0 2 2\nph11=0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\n 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2\nph20=2 2 0 0\nph21=2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2\n 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\nph31=0 2 2 0 2 0 0 2 0 2 2 0 2 0 0 2\n 2 0 0 2 0 2 2 0 2 0 0 2 0 2 2 0\n\n# else\n\nph3=0 2\nph4=0 0 2 2\nph5=0 0 0 0 2 2 2 2\nph31=0 2 2 0\n\n# endif \/*NH_PLANE*\/\n\n\n;pl0 : 120dB\n;pl1 : f1 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl16: f3 channel - power level for CPD\/BB decoupling\n;sp1: f1 channel - shaped pulse 90 degree (flip-down)\n;sp11: f1 channel - shaped pulse 90 degree (flip-back)\n;sp2: f1 channel - shaped pulse 90 degree (flip-down) (more selective)\n;sp12: f1 channel - shaped pulse 90 degree (flip-back) (more selective)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p11: f1 channel - 90 degree shaped pulse [1000 usec]\n;p12: f1 channel - 90 degree shaped pulse, more selective [4000 usec]\n;p16: homospoil\/gradient pulse\n;p19: second homospoil\/gradient pulse\n;p21: f3 channel - 90 degree high power pulse\n;p22: f3 channel - 180 degree high power pulse\n;d10 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d8 : mixing time\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d26 : 1\/(4J)NH\n;cnst4: = J(NH)\n;inf1: 1\/SW(H) = 4 * DW(H)\n;inf2: 1\/SW(N) = 4 * DW(N)\n;in0: 1\/(2 * SW(H)) = DW(H)\n;in10: 1\/(2 * SW(N)) = DW(N)\n;nd0: 4\n;nd10: 4\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments in F1\n;td2: number of experiments in F2\n;FnMODE: States-TPPI, TPPI, States or QSEQ in F1\n;FnMODE: States-TPPI, TPPI, States or QSEQ in F2\n;cpd3: decoupling according to sequence defined by cpdprg3\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz0: 1-2%\n;gpz1: 47%\n;gpz2: 11%\n;gpz3: 7%\n;gpz4: 17%\n;gpz5: 53%\n;gpz6: 13%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n;gpnam6: SMSQ10.100\n\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'noesyhsqcfpf3gpphwg.2.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"a1da83b5cba5ebb5e42b846478dc4bce8bace875","subject":"create QQ_CPMG (untested)","message":"create QQ_CPMG (untested)\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"QQ_CPMG.cw","new_file":"QQ_CPMG.cw","new_contents":"\/* QQ CPMG (Chris Waudby Aug 2021)\n based on 13CH3_1H_TQ_CPMG_ty_800_cpz\n\n This pulse sequence will allow one to perform the following experiment:\n\n 2D 1H\/13C to measure exchange via 13CH3 CPMG \n\n Assumes that sample is specifically 13CH3 labeled\n\n 1H: O1 on methyls (0.8 ppm)\n pwh = p1 1H pw90 @ power level pl1 highest power\n pwh_cp = p15 1H pw90 @ power level pl15 for CPMG pulses\n\n 13C: O2 centre at 20 ppm \n pwc = p2 13C pw90 @ power level pl2 highest power\n power level pl21 is used for 13C decoupling.\n\n 2H: O4 centre at ~0.8 ppm (methyl 1H resonances)\n pwd = p4 2H pw90 @ power level pl4 high power\n power level pl41 is used for 2H waltz-16 decoupling.\n Note: 2H decoupling only necessary for measuring nuCPMG < 100 Hz\n\n Recommend: use -Dcomp_flg to apply composite 180o CPMG pulses\n\n Written by T. Yuwen on Nov 21, 2016\n*\/\n\nprosol relations=\n\n#include \n#include \n#include \n\n\/***********************\/\n\/* Define pulses *\/\n\/***********************\/\ndefine pulse dly_pg1 \/* Messerle purge pulse *\/\n \"dly_pg1=2m\"\ndefine pulse dly_pg2 \/* Messerle purge pulse *\/\n \"dly_pg2=3.4m\"\ndefine pulse pwh\n \"pwh=p1\" \/* 1H hard pulse at power level p1 (tpwr) *\/\ndefine pulse pwc\n \"pwc=p2\" \/* 13C pulse at power level pl2 (dhpwr) *\/\n\n#ifdef Ddec\ndefine pulse pwd\n \"pwd=p4\" \/* 2H pulse at power pl4 *\/\n#endif\n\ndefine pulse pwh_cp \/* 1H CPMG pulse power level *\/\n \"pwh_cp=p15\"\n\n\/************************\/\n\/* Define delays *\/\n\/************************\/\n\"in0=inf2\/2\"\n\"d11=30m\"\n\n\/************************\/\n\/* Define f1180 *\/\n\/************************\/\n \"d0=larger((in0)\/2 - 2.0*pwh_cp, 2e-7)\"\n\ndefine delay taua\n \"taua=d3\" \/* d3 ~ 1.8-2ms ~ 1.0s\/(4*125.3)\" ~ 1 \/ 4J(CH) *\/\ndefine delay taub\n \"taub=d4\" \/* d4 = 1\/4JCH exactly *\/ \n\ndefine delay time_T2\n \"time_T2=d6\" \/* CPMG duration <= 40 ms *\/\n\n\/*************************************\/\n\/* Define parameters related to CPMG *\/\n\/*************************************\/\ndefine delay tauCPMG\ndefine delay tauCPMG1\ndefine delay tauCPMG2\n\ndefine list ncyc_cp=<$VCLIST>\n\n\"cnst31=1\/time_T2\" \/* minimum nuCPMG for given time_T2 *\/\n\n\/******************************************************\/\n\/* Assign cnsts to check validity of parameter ranges *\/\n\/******************************************************\/\n\n\"cnst15=plw15\" \/* tpwrcp - power level for 1H CPMG pulses *\/\n\"cnst21=plw21\" \/* dpwr pl21 - set max at 2.0W *\/\n\n\n\/****************************\/\n\/* Initialize loop counters *\/\n\/****************************\/\n\"l1=0\"\n\"l2=0\"\n\"l3=0\"\n\n\"acqt0=0\" \/* select 'DIGIMOD = baseopt' to execute *\/\n\naqseq 312\n\n1 ze\n#ifdef Ddec\n; d11 LOCKDEC_ON \/* Not required for AvanceIII-HD *\/\n 50u LOCKH_ON\n d11 H2_PULSE\n 2u pl41:f4\n#endif \/*Ddec*\/\n\n2 d11 do:f2\n\/****************************************\/\n\/* Continue to check run time variables *\/\n\/****************************************\/\n \"l2 = (trunc(ncyc_cp[l1] + 0.3))\"\n\n if \"l2 > 80\"\n {\n 2u\n print \"error: ncyc_cp must be < 81\"\n goto HaltAcqu\n }\n\n if \"l2 != 0\" \n {\n \"tauCPMG = time_T2*0.25\/l2\"\n if \"tauCPMG < 124.0u\"\n {\n 2u\n print \"error: tauCPMG < 124u too short for CPMG\"\n goto HaltAcqu\n }\n }\n else \n {\n \"tauCPMG = time_T2*0.25\"\n }\n\n \"tauCPMG1 = tauCPMG - pwh_cp*2.0\"\n#ifdef comp_flg\n \"tauCPMG2 = tauCPMG - pwh_cp*2.0\"\n#else\n \"tauCPMG2 = tauCPMG - pwh_cp\"\n#endif\n\n 20u pl1:f1 pl2:f2\n\n#ifdef Ddec\n d11 H2_LOCK\n 6m LOCKH_OFF\n#endif \/*Ddec*\/\n\n\/******************\/\n\/* Messerle purge *\/\n\/******************\/\n 20u pl11:f1\n (dly_pg1 ph26):f1\n 20u\n (dly_pg2 ph27):f1\n 20u pl10:f1\n\n \n; off-resonance presat\n30u fq=cnst10(bf hz):f1\n30u pl10:f1\nd1 cw:f1 ph26\n4u do:f1\n30u fq=0:f1\n\n\n#ifdef Ddec\n 50u LOCKH_ON\n 15u H2_PULSE\n#endif\n\n\/****************************************\/\n\/* Destroy 13C equlibrium magnetization *\/\n\/****************************************\/\n (pwc ph26):f2\n\n#ifdef Ddec\n 20u UNBLKGRAMP\n#else\n 20u UNBLKGRAD\n#endif\n\n 2u\n p50:gp0\n d16\n\n\/***********************\/\n\/* Create TQ coherence *\/\n\/***********************\/\n 20u pl15:f1\n 2u rpp11 rpp12 rpp13 rpp14 rpp15\n\n (pwh_cp ph1):f1\n\n 2u\n p51:gp1\n d16\n\n \"DELTA = taua - 2u - p51 - d16 - pwh_cp*2.0\/PI\"\n DELTA\n\n (center (pwh_cp*2 ph1):f1 (pwc*2 ph26):f2)\n\n 2u\n p51:gp1\n d16\n\n \"DELTA = taua - 2u - p51 - d16\"\n DELTA\n\n (pwc ph3):f2\n\n 2u\n p52:gp2\n d16\n\n \"DELTA = taub - 2u - p52 - d16\"\n DELTA\n\n (center (pwh_cp*2 ph1):f1 (pwc*2 ph26):f2)\n\n 2u\n p52:gp2\n d16\n\n#ifdef Ddec\n \"DELTA = taub - 2u - p52 - d16 - 2u - pwd - 2u - 2u\"\n#else\n \"DELTA = taub - 2u - p52 - d16\"\n#endif\n DELTA\n\n#ifdef Ddec\n 2u pl4:f4\n (pwd ph27):f4\n 2u pl41:f4\n (2u cpds4 ph26):f4\n#endif\n\n; (pwc ph26):f2\n (pwh_cp ph1):f1\n\n\/*********************************\/\n\/* The first half of CPMG period *\/\n\/*********************************\/\n if \"l2 == 1\" {\n tauCPMG1\n (pwh_cp ph29 pwh_cp*2 ph26 pwh_cp ph29):f1\n tauCPMG1\n }\n\n if \"l2 > 1\" {\n3 tauCPMG2\n#ifdef comp_flg\n (pwh_cp ph14 pwh_cp*2 ph11 pwh_cp ph14):f1\n#else\n if \"l2%2 == 0\" {\n (pwh_cp*2 ph15):f1\n }\n else {\n if \"abs((l2%8)-4) > 2\" {\n (pwh_cp*2 ph13):f1\n }\n else {\n (pwh_cp*2 ph11):f1\n }\n }\n#endif\n tauCPMG2 ipp11 ipp12 ipp13 ipp14 ipp15\n lo to 3 times l2\n }\n\n\/*****************************\/\n\/* The central 180o 1H pulse *\/\n\/*****************************\/\n (center (pwh_cp*2 ph2):f1 (pwc*2 ph25):f2 )\n \n\/**********************************\/\n\/* The second half of CPMG period *\/\n\/**********************************\/\n if \"l2 == 1\" {\n tauCPMG1\n (pwh_cp ph27 pwh_cp*2 ph26 pwh_cp ph27):f1\n tauCPMG1\n }\n\n if \"l2 > 1\" {\n4 tauCPMG2 dpp11 dpp12 dpp13 dpp14 dpp15\n#ifdef comp_flg\n (pwh_cp ph13 pwh_cp*2 ph12 pwh_cp ph13):f1\n#else\n if \"l2%2 == 0\" {\n (pwh_cp*2 ph15):f1\n }\n else {\n if \"abs((l2%8)-4) > 2\" {\n (pwh_cp*2 ph14):f1\n }\n else {\n (pwh_cp*2 ph12):f1\n }\n }\n#endif\n tauCPMG2\n lo to 4 times l2\n }\n\n (pwh_cp ph26):f1\n; (pwc ph3):f2\n\n#ifdef Ddec\n 2u do:f4\n 2u pl4:f4\n (pwd ph29):f4\n#endif\n\n 2u\n p53:gp3\n d16\n\n#ifdef Ddec\n \"DELTA = taub - 2u - 2u - pwd - 2u - p53 - d16\"\n#else\n \"DELTA = taub - 2u - p53 - d16\"\n#endif\n DELTA\n\n\/********\/\n\/* HMQC *\/\n\/********\/\n (pwc*2 ph26):f2\n\n d0\n (pwh_cp ph29 pwh_cp*2 ph26 pwh_cp ph29):f1\n d0\n\n 2u\n p53:gp3\n d16\n\n \"DELTA = taub - 2u - p53 - d16\"\n DELTA\n\n (pwc ph4):f2\n\n \"DELTA = pwc*2.0\"\n DELTA\n\n (pwh_cp ph27):f1\n\n 2u\n p54:gp4\n d16\n\n\/****************************************************************\/\n\/* C->H back transfer, use wtg_flg for better water suppression *\/\n\/****************************************************************\/\n 20u pl1:f1\n \n (pwh ph26):f1\n\n 2u\n p57:gp7\n d16\n \"DELTA = taua - 2u - p57 - d16 - p10 - 1u - larger(pwh,pwc) - pwh*2.0\/PI\"\n DELTA\n (p10:sp10 ph28):f1\n 1u pl1:f1\n (center (pwh*2 ph26):f1 (pwc*2 ph27):f2 )\n 1u\n (p10:sp10 ph28):f1\n \"DELTA = taua - p57 - d16 - p10 - 1u - larger(pwh,pwc) - 2*pwc - 8u\"\n DELTA\n p57:gp7\n d16 \n\n#ifdef Ddec\n 4u BLKGRAMP\n#else\n 4u BLKGRAD\n#endif\n\n (pwc ph26):f2\n (pwc ph5):f2\n\n 4u pl21:f2 \/* lower power for 13C decoupling *\/\n\n\/********************************\/\n\/* Signal detection and looping *\/\n\/********************************\/\n go=2 ph31 cpds2:f2\n d11 do:f2 mc #0 to 2\n F1QF(iu1)\n F2PH(ru1 & ip4, id0); & ip31*2)\n; F1QF(calclc(l1,1))\n; F2PH(calph(ph4,-90), caldel(d0,+in0) & calph(ph31,+180))\n\n#ifdef Ddec\n d11 H2_LOCK\n d11 LOCKH_OFF\n; d11 LOCKDEC_OFF \/* use statement for earlier hardware *\/\n#endif\n\nHaltAcqu, 1m\nexit\n\nph0=1\nph1=(6) 0 1 2 3 4 5\nph2=1 3\nph3={{0}*6}^2\nph4={{0}*12}^2\nph5=0 2\nph11={0 1 0 1 1 0 1 0}^2\nph12={0 3 0 3 3 0 3 0}^2\nph13=ph12+ph0\nph14=ph11-ph0\nph15={{{0 2}^2}^2}^2\nph25=0\nph26=0\nph27=1\nph28=2\nph29=3\nph31={{{0 2}*3}^2}^2\n\n;pl1 : tpwr - power level for pwh\n;pl2 : dhpwr - power level for 13C pulse pwc (p2)\n;pl4 : power level for 2H high power pulses\n;pl10 : tsatpwr - power level for presat\n;pl11 : tpwrmess - power level for Messerle purge\n;pl15 : power level for 1H CPMG pulses pwh_cp\n;pl21 : dpwr - power level for 13C decoupling cpd2\n;pl41 : power level for 2H waltz decoupling\n;p10 : 1000usec water flip-back\n;sp10 : water flip-back (on H2O)\n;spw14 : power level for eburp1 pulse\n;spnam14: eburp1 pulse on water\n;p1 : pwh\n;p2 : pwc\n;p4 : 2H high power pulse\n;p14 : eburp1 pulse width, typically 7000u\n;p15 : 1H pw for CPMG pulses\n;p50 : gradient pulse 50 [1000 usec]\n;p51 : gradient pulse 51 [400 usec]\n;p52 : gradient pulse 52 [600 usec]\n;p53 : gradient pulse 53 [300 usec]\n;p54 : gradient pulse 54 [500 usec]\n;p55 : gradient pulse 55 [300 usec]\n;p56 : gradient pulse 56 [500 usec]\n;p57 : gradient pulse 57 [800 usec]\n;pcpd2 : 13C pulse width for 13C decoupling\n;pcpd4 : 2H pulse width for 2H decoupling\n;d1 : Repetition delay D1\n;d3 : taua ~1\/(4*JCH) ~1.8-2ms\n;d4 : taub - set to 1\/4JHC = 2.0 ms\n;d6 : time_T2 CPMG duration <= 40ms\n;d11 : delay for disk i\/o, 30ms\n;d16 : gradient recovery delay, 200us\n;d19: delay for binomial water suppression, = 1\/(4*|cnst1|)\n;cpd2 : 13C decoupling during t2 according to program defined by cpdprg2\n;cpd4 : 2H decoupling during t1\n;cpdprg2 : 13C decoupling during t2\n;cpdprg4 : 2H decoupling during t1\n;cnst1 : offset of methyls from water (0.8 ppm - 4.7 ppm, in Hz)\n;cnst4 : power level for 2H high power pulses\n;cnst10: water frequency for presat\n;cnst14 : power level in w for 1H selective pulse\n;cnst15 : power in w for 1H CPMG pulses\n;cnst21 : power in w for 13C dec\n;cnst31 : minimum nuCPMG for given time_T2\n;cnst41 : power level for 2H decoupling\n;l1 : counter for the ncyc_cp values for cpmg\n;l2 : actual value of ncyc_cp\n;l3 : flag to switch between IP and AP for -Dcal_flg\n;inf1 : 1\/SW(X) = 2*DW(X)\n;in0 : 1\/(2*SW(x))=DW(X)\n;nd0 : 2\n;ns : 6*n\n;FnMODE : States-TPPI, TPPI, States\n\n;for z-only gradients:\n;gpz0: 20%\n;gpz1: 25%\n;gpz2: 30%\n;gpz3: -25%\n;gpz4: 50%\n;gpz5: -40%\n;gpz6: -75%\n;gpz7: -80%\n\n;use gradient files:\n;gpnam0: SMSQ10.32\n;gpnam1: SMSQ10.32\n;gpnam2: SMSQ10.32\n;gpnam3: SMSQ10.32\n;gpnam4: SMSQ10.32\n;gpnam5: SMSQ10.32\n;gpnam6: SMSQ10.32\n;gpnam7: SMSQ10.32\n\n;zgoptns: Dfsat Dmess_flg Dfscuba Dwater_flg Dwtg_flg Df1180 DDdec Dcomp_flg Dmq_flg Dcal_flg\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'QQ_CPMG.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"876b5ccb48ca08fb1b319a9f5de4dded25f7b0d9","subject":"adding untested hsqct2etf3gpsi3d.cw","message":"adding untested hsqct2etf3gpsi3d.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hsqct2etf3gpsi3d.cw","new_file":"hsqct2etf3gpsi3d.cw","new_contents":";Clean-up gradient pairs added in SE block, bipolar gradients during t1\n;Delays adjusted for zero first-order phase correction\n;\n;hsqct2etf3gpsi3d\n;avance-version (07\/04\/04)\n;3D H-1\/X correlation via double inept transfer\n; using sensitivity improvement\n;for measuring N-15 T2 relaxation times\n;phase sensitive using Echo\/Antiecho-TPPI gradient selection\n;with decoupling during acquisition\n;using f3 - channel\n;using flip-back pulse\n;as pseudo3D\n;(use parameterset HSQCT2ETF3GPSI3D)\n;\n;$CLASS=HighRes\n;$DIM=3D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\"d11=30m\"\n\"d12=20u\"\n\"d24=1s\/(cnst4*cnst11)\"\n\"d25=1s\/(cnst4*cnst12)\"\n\"d26=1s\/(cnst4*4)\"\n\n\"d21=450u\"\n\n\"d31=(p30*16+d21*32)\"\n\n\t\t\n\"d10=10u\"\n\n\"in10=inf2\/4\"\n\n\"DELTA2=p16+d16+8u+d12+de-0.6366*p1\"\n\"DELTA3=d21-p2\/2\"\n\"DELTA4=d25-p16-d16\"\n\"DELTA5=d24-p16-d16-4u\"\n\"DELTA6=d26-p16-d16-4u\"\n\n# ifdef LABEL_CN\n\"DELTA1=d25-p16-d16-larger(p2,p8)-d10*2-p21*4\/3.1415\"\n\"spoff13=bf2*((cnst21+cnst22)\/2000000)-o2\"\n# else\n\"DELTA1=d25-p16-d16-p2-d10*2-p21*4\/3.1415\"\n# endif \/*LABEL_CN*\/\n\n\n\"spoff1=0\"\n\n\naqseq 312\n\n\n1 ze\n d11 pl16:f3 st0\n2 6m do:f3 \n3 3m\n4 d1\n\n (p1 ph1)\n d26 pl3:f3\n (center (p2 ph1) (p22 ph1):f3 )\n d26 UNBLKGRAD\n (p1 ph2)\n\n 4u pl0:f1\n (p11:sp11 ph1:r):f1\t\t; flipback(+x), +y -> +z\n 4u\n p16:gp1\n d16 pl1:f1\n\n (p21 ph3):f3\n d25 \n (center (p2 ph1) (p22 ph6):f3 )\t; water -> -z\n d25 pl23:f3\n\n6 d21\n (p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6):f3\n DELTA3\n (p2 ph1)\t\t\t\t; water -> +z\n DELTA3\n (p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6):f3\n d21*2\n (p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6):f3\n DELTA3\n (p2 ph8)\t\t\t\t; water -> -z\n DELTA3\n (p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6 d21*2 p30 ph6):f3\n d21\n lo to 6 times c\n\n p16:gp2*-1*EA\n d16\n DELTA4 pl3:f3\n (p22 ph6):f3\n\n 2u\n d10 gron0\n d10 gron0*-1\n 8u groff \n\n# ifdef LABEL_CN\n (center (p2 ph7) (p8:sp13 ph1):f2 )\t; water -> +z\n# else\n (p2 ph7)\n# endif \/*LABEL_CN*\/\n\n 2u\n d10 gron0\n d10 gron0*-1\n 8u groff \n\n p16:gp2*EA\n d16\n DELTA1\n\n (center (p1 ph1) (p21 ph4):f3 )\t; water -> -y\n 4u\n p16:gp4\n d16\n DELTA5\n (center (p2 ph1) (p22 ph1):f3 )\t; water -> +y\n DELTA5\n 4u\n p16:gp4\n d16\n (center (p1 ph2) (p21 ph5):f3 )\t; water -- +y\n 4u\n p16:gp5\n d16\n DELTA6\n (center (p2 ph1) (p22 ph1):f3 )\t; water -> -y\n DELTA6\n 4u\n p16:gp5\n d16\n (p1 ph1)\t\t\t\t; water -> -z\n DELTA2\n (p2 ph1)\t\t\t\t; water -> +z\n 4u\n p16:gp3\n d16\n d12 pl16:f3\n 4u BLKGRAD\n goscnp ph31 cpd3:f3\n\n 3m do:f3\n 3m st ivc\n lo to 3 times nbl\n\n 3m ipp3 ipp4 ipp5 ipp6 ipp7 ipp31\n lo to 4 times ns\n\n d1 mc #0 to 4\n F1QF()\n F2EA(igrad EA & ip5*2 & rpp3 rpp4 rpp5 rpp6 rpp7 rpp31, id10 & ip3*2 & ip6*2 & ip31*2)\n d31\nexit\n \n\nph0=0 \nph1=0 \nph2=1\nph3=0 2 \nph4=0 0 2 2\nph5=3 3 1 1\nph6=0 0 0 0 2 2 2 2\nph7=0 0 2 2\nph8=2\nph31=0 2 2 0\n \n\n;pl0 : 120dB\n;pl1 : f1 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl16: f3 channel - power level for CPD\/BB decoupling\n;pl23: f3 channel - power level for TOCSY-spinlock\n;sp1 : f1 channel - shaped pulse 90 degree\n;sp13: f2 channel - shaped pulse 180 degree (Ca and C=O, adiabatic)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)\n;p11: f1 channel - 90 degree shaped pulse\n;p16: homospoil\/gradient pulse\n;p21: f3 channel - 90 degree high power pulse\n;p22: f3 channel - 180 degree high power pulse\n;p30: f3 channel - 180 degree pulse at pl23\n;d1 : relaxation delay; 1-5 * T1\n;d10 : incremented delay [3 usec]\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21: echo delay [450 usec]\n;d24: 1\/(4J)YH for YH\n; 1\/(8J)YH for all multiplicities\n;d25: 1\/(4J)YH for YH\n; 1\/(8J)YH for all multiplicities\n;d26: 1\/(4J(YH))\n;d31: length of single cpmg loop\n;cnst4: = J(YH)\n;cnst11: for multiplicity selection = 4 for NH, 8 for all multiplicities\n;cnst12: for multiplicity selection = 4 for NH, 8 for all multiplicities\n;cnst21: CO chemical shift (offset, in ppm)\n;cnst22: Calpha chemical shift (offset, in ppm)\n;vc : variable loop-coounter for T2 delay, taken from vc-list\n;inf2: 1\/SW(X) = 2 * DW(X)\n;in10: 1\/(2 * SW(X)) = DW(X)\n;nd10: 2\n;NS: 2 * n\n;DS: >= 16\n;td1: number of delays in vc-list\n;td2: number of experiments in F2\n;NBL: = td1\n;FnMODE: QF in F1\n;FnMODE: echo-antiecho in F2\n;cpd3: decoupling according to sequence defined by cpdprg3\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz0: 1-2%\n;gpz1: 30%\n;gpz2: 80%\n;gpz3: 16.2%\n;gpz4: 7%\n;gpz5: -5%\n\n;use gradient files: \n;gpnam1: SINE.100\n;gpnam2: SINE.100\n;gpnam3: SINE.100\n;gpnam4: SINE.100\n;gpnam5: SINE.100\n\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with \n; option -DLABEL_CN (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n\n;$Id: hsqct2etf3gpsi3d,v 1.5 2007\/04\/11 13:34:30 ber Exp $\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'hsqct2etf3gpsi3d.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"66fb754af4c608055e032f25d18d5cb4561b973c","subject":"add hmqc_CH3_1Hcsa.cw","message":"add hmqc_CH3_1Hcsa.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hmqc_CH3_1Hcsa.cw","new_file":"hmqc_CH3_1Hcsa.cw","new_contents":";IPAP HMQC for measurement of 1H CSA via 1H CSA\/1H-13C DD CCR\n; set td1 = 2*number of relaxation time points\n;Chris Waudby, July 2020\n;\n;avance-version (07\/04\/04)\n;HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;A. Bax, R.H. Griffey & B.L. Hawkins, J. Magn. Reson. 55, 301 (1983)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d3=1s\/(cnst2*8)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf2\/2\"\n\"d0=in0\/2-0.63662*p3-2*p1\"\n\n\n; loop counter for IPAP\n\"l1=0\"\n\ndefine delay vdmin\n\"vdmin=2*(p2+4u+p17+d16)\"\n\n\"acqt0=0\"\nbaseopt_echo\n\naqseq 312\n\n1 ze \n vdmin\n d11 ph1:f1 pl3:f2\n2 d11 \n\n 20u\n \"TAU1=vd*0.25-4u-p17-d16-p3\"\n \"TAU2=vd*0.25-p3-p1\"\n \"TAU3=vd*0.25-p1-4u-p17-d16-p3\"\n \"TAU4=vd*0.25-p3\"\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n# endif \/*OFFRES_PRESAT*\/\n\n ; relaxation period\n d12 pl9:f1\n d1 cw:f1 ph29\n d13 do:f1\n d12 pl1:f1 pl2:f2\n 30u fq=0:f1\n 50u UNBLKGRAD\n\n (p3 ph1):f2 ; crush eq'm 13C magnetisation\n d13\n p16:gp1\n d16\n\n ; start main sequence\n (p1 ph1):f1 ; INEPT\n \"DELTA1=d2-p16-d16+0.6366*p1\"\n DELTA1\n p16:gp2\n d16\n\n ; purge element\n (p3 ph11):f2\n \"DELTA=d3-p17-d16-larger(p1,p3)\"\n DELTA\n p17:gp3\n d16\n (center (p2 ph1):f1 (p4 ph1):f2 )\n DELTA\n p17:gp3\n d16\n (p3 ph12):f2 \n\n ; t1 evolution\n d0\n (p1 ph13):f1\n (p2 ph14):f1\n (p1 ph13):f1\n d0\n (p3 ph15):f2\n\n ; relaxation period\n \"TAU=vd*0.5-p17-d16-p2-4u\"\n TAU\n 4u\n p17:gp4\n d16\n (p1 ph1):f1\n (p2 ph2):f1\n (p1 ph1):f1\n 4u\n p17:gp4\n d16\n TAU\n \n\n ; IPAP back-transfer\n if \"l1 % 2 == 0\" {\n ; IP\n \"DELTA2=d2*0.5-p16-d16-p3\"\n p16:gp2\n d16\n DELTA2\n p4:f2 ph1\n \"DELTA3=d2*0.5-p3-4u\"\n DELTA3\n 4u BLKGRAD\n } else {\n ; AP\n \"DELTA2=d2-p16-d16-p3-4u\"\n p16:gp2\n d16\n DELTA2\n p3:f2 ph1\n 4u BLKGRAD\n }\n\n ; acquisition\n go=2 ph31\n d11 mc #0 to 2\n F1I(iu1, 2)\n F1QF(ivd)\n F2PH(ip15, id0)\n\n 4u BLKGRAD\nexit \n \n\nph1= 0 \nph2= 1 \nph11=0 2\nph12=1 1 1 1 3 3 3 3\nph13=0 0 1 1 2 2 3 3\nph14=1 1 2 2 3 3 0 0\nph15=0\nph29=0\nph31=0 2 2 0\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p17: gradient pulse [300 usec]\n;p22 : f3 channel - 180 degree high power pulse\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d3 : 1\/(8J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;NS: 8 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 7%\n;gpz3: -40%\n;gpz4: 29%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.32\n;gpnam4: SMSQ10.32\n ;preprocessor-flags-start\n;SINGLEDWELL: for initial sampling delay of one dwell-time with \n;\t option -DSINGLEDWELL (eda: ZGOPTNS)\n;OFFRES_PRESAT: for off-resonance presaturation, set cnst21=o1(water)\n;\t option -DOFFRES_PRESAT (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n;$Id: hmqcphpr,v 1.4 2007\/04\/11 13:34:30 ber Exp $\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'hmqc_CH3_1Hcsa.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"ef86688ea0df071c15b6d4fd2457aa6052ad69ad","subject":"adding noesynoesyfpgpphrs19.cw","message":"adding noesynoesyfpgpphrs19.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"noesynoesyfpgpphrs19.cw","new_file":"noesynoesyfpgpphrs19.cw","new_contents":";noesynoesyfpgpphrs19.cw\n;avance-version (12\/01\/11)\n;2D homonuclear correlation via dipolar coupling \n;dipolar coupling may be due to noe or chemical exchange.\n;phase sensitive\n;water suppression using 3-9-19 pulse sequence with gradients\n;using flip-back pulse\n;with radiation damping suppression using gradients in t1\n;\n;M. Piotto, V. Saudek & V. Sklenar, J. Biomol. NMR 2, \n; 661 - 666 (1992)\n;V. Sklenar, M. Piotto, R. Leppik & V. Saudek, J. Magn. Reson. A102,\n; 241 -245 (1993)\n;G. Lippens, C. Dhalluin & J.-M. Wieruszeski, J. Biomol. NMR 5,\n; 327-331 (1995)\n;V. Sklenar, J. Magn. Reson. A114, 132-135 (1995)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"d12=20u\"\n\n\n\"in0=inf1\/2\"\n\"in10=inf2\/2\"\n\n\"d0=in0\/2-p1*2\/3.1416-1u\"\n\"d10=in10\/2-p1*2\/3.1416-1u\"\n\n\"DELTA1=d8\"\n\"DELTA2=d8-p16-d16-p11-d12-4u\"\n\n\"TAU=p1*2\/3.1416-(p0-p27)*0.231-de+46u\"\n\naqseq 312\n\"acqt0=0\"\nbaseopt_echo\n\n\n1 ze\n2 d1\n3 d12 pl1:f1\n\n\n 50u UNBLKGRAD\n ; t1 evolution\n p1 ph1\n d0 gron0\n d0 gron0*-1\n 2u groff\n p1 ph2\n\n ; first mixing time\n DELTA1\n\n ; t2 evolution\n p1 ph11\n d10 gron0\n d10 gron0*-1\n 2u groff\n p1 ph2\n\n ; second mixing time\n DELTA2\n\n ; final readout\n p16:gp1\n d16 pl0:f1\n (p11:sp1 ph3:r):f1\n 4u\n d12 pl1:f1\n p1 ph4\n 50u pl18:f1\n p16:gp2\n d16\n p27*0.231 ph5\n d19*2\n p27*0.692 ph5\n d19*2\n p27*1.462 ph5\n d19*2\n p27*1.462 ph6\n d19*2\n p27*0.692 ph6\n d19*2\n p0*0.231 ph6\n TAU\n p16:gp2\n d16\n 4u BLKGRAD\n go=2 ph31\n d1 mc #0 to 2\n F1PH(calph(ph1, +90), caldel(d0, +in0))\n F2PH(calph(ph11, +90), caldel(d10, +in0))\nexit\n\n\nph1= 0 2 \nph11=0 0 2 2\nph2= 0\nph3= 2 2 2 2 0 0 0 0 \nph4= 0 0 0 0 2 2 2 2 \nph5= 0\nph6= 2\nph31=0 2 2 0 2 0 0 2 \n\n;pl0 : 0W\n;pl1 : f1 channel - power level for pulse (default)\n;pl18: f1 channel - power level for 3-9-19-pulse (watergate)\n;sp1: f1 channel - shaped pulse 90 degree\n;p0 : f1 channel - 90 degree pulse at pl18\n; use for fine adjustment\n;p1 : f1 channel - 90 degree high power pulse\n;p11: f1 channel - 90 degree shaped pulse\n;p16: homospoil\/gradient pulse\n;p27: f1 channel - 90 degree pulse at pl18\n;d0 : incremented delay (2D, min >= 6usec)\n;d1 : relaxation delay; 1-5 * T1\n;d8 : mixing time\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d19: delay for binomial water suppression\n; d19 = (1\/(2*d)), d = distance of next null (in Hz)\n;inf1: 1\/SW = 2 * DW\n;in0: 1\/(2 * SW) = DW\n;nd0: 1\n;ns: 4 * n\n;ds: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n\n\n;use gradient ratio: gp 0 : gp 1 : gp 2\n; 2 : 50 : 30\n\n;for z-only gradients:\n;gpz0: 2%\n;gpz1: 50%\n;gpz2: 30%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n;$Id: noesyfpgpphrs19,v 1.12 2012\/01\/31 17:49:27 ber Exp $\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'noesynoesyfpgpphrs19.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"ab204fca24d1371a056a6387cfbdf1cc25d94515","subject":"adding stebphmqcgpphpr2.3d.cw","message":"adding stebphmqcgpphpr2.3d.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"stebphmqcgpphpr2.3d.cw","new_file":"stebphmqcgpphpr2.3d.cw","new_contents":"; stebphmqcgpphpr2.3d.cw\n; 13C methyl diffusion measurement\n; pseudo-3D\n; With water saturation during diffusion delay\n; using baseopt\n;\n; With proton stimulated gradient-echo prior to HMQC\n; Lit. Protein Engineering, Design & Selection, 24, 99-103 (2011)\n;\n; Removal of 13C equilibrium magnetisation (for methyl TROSY)\n; Addition of clean-up gradient-pair\n; Delays adjusted for zero first-order phase correction\n; With options for 15N decoupling and 90,-180 or 180,-360 phase corr.\n;\n;hmqcphpr\n;avance-version (07\/04\/04)\n;HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;A. Bax, R.H. Griffey & B.L. Hawkins, J. Magn. Reson. 55, 301 (1983)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\nprosol relations=\n\n#include \n#include \n#include \n\ndefine list diff=\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf2\/2\"\n\n\"d0=in0\/2-0.63662*p3-p1\"\n\n\"DELTA1=d2-p16-d16\"\n\"DELTA2=d2-p16-d16-d12-4u-0.6366*p1-de\"\n\"DELTA3=d20-2*p30-p19-3*d16-p2-2*p1-d12-d13\"\n\n\"acqt0=de\"\n\naqseq 312\n\n\n1 ze \n2 d11 do:f2\n 4u BLKGRAD\n3 d12 pl9:f1\n d1 cw:f1 ph29\n d13 do:f1\n d12 pl1:f1 pl2:f2\n 4u UNBLKGRAD\n (p3 ph1):f2\n d13\n p16:gp1\n d16 \n;----------- STE element (1) -------------\n p1 ph1\n p30:gp6*diff\n d16\n p2 ph5\n p30:gp6*-1*diff\n d16\n p1 ph1\n p19:gp4\n d16 pl9:f1\n DELTA3 cw:f1 ph29\n d13 do:f1\n\n;----------- STE element (2) -------------\n d12 pl1:f1\n p1 ph2\n p30:gp6*diff\n d16\n p2 ph6\n p30:gp6*-1*diff\n d16\n;--------------- HMQC ---------------- \n\n DELTA1\n p16:gp2\n d16\n p3:f2 ph3\n d0\n (p2 ph1)\n d0\n p3:f2 ph4\n d12 pl12:f2\n p16:gp2\n d16\n 4u BLKGRAD\n DELTA2\n go=2 ph31 cpd2:f2 \n d11 do:f2 mc #0 to 2 \n\tF1QF(igrad diff)\n\tF2PH(ip3 & ip29, id0)\n 4u BLKGRAD\nexit \n \n \nph1= 0 \nph2= 2 \nph3= 0 2\nph4= 0 0 2 2 \nph5= 0 0 0 0 2 2 2 2\nph6= 0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph29=0\nph31=0 2 2 0\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p19: gradient pulse 2 (spoil gradient)\n;p30: gradient pulse (little DELTA * 0.5)\n;p22 : f3 channel - 180 degree high power pulse\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;d20: diffusion time (big DELTA)\n;cnst2: = J(CH)\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;NS: 16 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n;use gradient ratio: gp 1 : gp 2 : gp6 : gp4\n; -17.13: -13.17: var :-15.37 \n\n\n;for z-only gradients:\n;gpz1: -17.13%\n;gpz2: -13.17%\n;gpz4: -15.37%\n;gpz6: 100%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam6: SMSQ10.100\n\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with\n; option -DLABEL_CN (eda: ZGOPTNS)\n;HALFDWELL: for initial sampling delay of half a dwell-time with \n;\t option -DHALFDWELL (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n;$Id: hmqcphpr,v 1.4 2007\/04\/11 13:34:30 ber Exp $\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'stebphmqcgpphpr2.3d.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"d01c1c6ec3dbbf51f5f361f39431248b339dfb5d","subject":"cosyetgp_decoupled.cw added and tested","message":"cosyetgp_decoupled.cw added and tested\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"cosyetgp_decoupled.cw","new_file":"cosyetgp_decoupled.cw","new_contents":";cosyetgp\n; with continuous cpd in f2\n; corrected for zero first order phase correction\n; using baseopt\n;avance-version (12\/01\/11)\n;2D homonuclear shift correlation\n;phase sensitive using Echo\/Antiecho-TPPI gradient selection\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"d11=30m\"\n\n\n\"in0=inf1\"\n\n\"d0=3u\"\n\n\n\"DELTA=p16+d16+d0\"\n\"DELTA1=p16+d16+8u\"\n\"acqt0=0\"\n\n\n1 ze\n d11 pl12:f2\n d11 cpd2:f2\n2 d11\n3 d1\n 50u UNBLKGRAD\n\n p1 ph1\n\n DELTA\n\n p2 ph2\n\n d0\n p16:gp1*EA\n d16\n\n p1 ph3\n\n DELTA1\n\n p2 ph2\n\n 4u\n p16:gp2\n d16\n 4u BLKGRAD\n\n go=2 ph31\n d11 mc #0 to 2 F1EA(calgrad(EA), caldel(d0, +in0) & calph(ph1, +180) & calph(ph31, +180))\n d11 do:f2\nexit\n\n\nph1=0 2 2 0 1 3 3 1\nph2=0 2 0 2 1 3 1 3\nph3=0 2 0 2 1 3 1 3\nph31=0 2 2 0 1 3 3 1\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;p0 : f1 channel - 20 to 90 degree high power pulse\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d11: delay for disk I\/O [30 msec]\n;d16: delay for homospoil\/gradient recovery\n;inf1: 1\/SW = 2 * DW\n;in0: 1\/(1 * SW) = 2 * DW\n;nd0: 1\n;ns: 4 * n\n;ds: 16\n;td1: number of experiments\n;FnMODE: echo-antiecho\n\n\n;use gradient ratio:\tgp 1 : gp 2\n; \t\t 30 : 30\n\n;for z-only gradients:\n;gpz1: 30%\n;gpz2: 30%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'cosyetgp_decoupled.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"c73714d888f0bf7a39f41168a3c421aab33a01ed","subject":"added b_trosy_hzdqc.cw","message":"added b_trosy_hzdqc.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"b_trosy_hzdqc.cw","new_file":"b_trosy_hzdqc.cw","new_contents":";BEST-TROSY-H(Z\/D)QC\n;Chris Waudby, June 2018\n;\n;options:\n; -DDQ = HDQC (otherwise runs HZQC)\n; -DONE_D = first-row\n; -DOFFRES_PRESAT = presat, pl9 on cnst21 (Hz bf)\n\nprosol relations=\n\n#include \n#include \n#include \n\n\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\"d21=1s\/(cnst4*2)\"\n\n\"in0=inf1\"\n# ifdef ONE_D\n\"d0=2u\"\n#else\n\"d0=in0\/2-p21*4\/3.1415\"\n# endif \/*ONE_D*\/\n\n\"d2=p39-p39*cnst39-0.3633*p21\"\n\"d3=0.5*p40-0.3633*p21\"\n\"DELTA1=d21-p39*cnst39-p40*0.5-p16-d16\"\n\"DELTA2=d21-0.3633*p21-p16-d16-0.5*p40\"\n\"DELTA3=d21-p40-p16-d16\"\n\"DELTA4=d21-0.5*p40-p16-d16-p21-de\"\n\"acqt0=de\"\n\n\n# ifdef OFFRES_PRESAT\n \"TAU=d1-d11-60u-d12*2-d13-d12-50u-p21-p16-d16\"\n# else\n \"TAU=d1-d11-d12-50u-p21-p16-d16\"\n# endif \/*OFFRES_PRESAT*\/\n\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\n\n\"l0=1\" ; loop counter for shifting 1H 180 pulse between echo\/anti-echoes\n\n\n1 ze \n d11 \n2 d11 \n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n d12 pl9:f1\n TAU cw:f1 ph29\n d13 do:f1\n d12 pl1:f1\n 30u fq=0:f1\n# else\n TAU\n# endif \/*OFFRES_PRESAT*\/\n\n3 d12 pl3:f3\n 50u UNBLKGRAD\n\n ; purge Nz\n (p21 ph1):f3\n p16:gp0\n d16\n\n ; begin main sequence\n (lalign (p39:sp23 ph1) (d2 p21 ph11):f3 ) \n DELTA1\n p16:gp1\n d16\n (center (p40:sp24 ph1) (p22 ph12):f3 )\n p16:gp1\n d16\n\n\n if \"l0 %2 == 1\"\n {\n (ralign (p40:sp24 ph1) (DELTA2 p21 ph13 d0 p21 ph1 d3):f3 )\n DELTA3\n }\n else\n {\n DELTA3\n (lalign (p40:sp24 ph1) (d3 p21 ph13 d0 p21 ph1 DELTA2):f3 )\n }\n\n p16:gp2\n d16\n (center (p40:sp24 ph1) (p22 ph1):f3 )\n p16:gp2\n d16\n DELTA4 BLKGRAD\n (p21 ph14):f3\n\n go=2 ph31 \n d11 mc #0 to 2 \n F1EA(iu0 & ip14*2 & ip31*2, id0)\n\nexit \n \nph1=0 \nph11=0 2 1 3\nph12=0 0 1 1\nph31=0 2 1 3\n#ifdef DQ\nph13=1 3 2 0\nph14=3\n#else \/* ZQ *\/\nph13=3 1 0 2\nph14=1\n#endif\n\n;pl3 : f3 channel - power level for pulse (default)\n;pl26: f3 channel - power level for CPD\/BB decoupling (low power)\n;sp23: f1 channel - shaped pulse 120 degree \n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p16: homospoil\/gradient pulse [1 msec]\n;p21: f3 channel - 90 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n; (or Q5.1000 (90o) (2.0ms at 600.13 MHz) )\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) = in0\/2-p21*4\/3.1415\n;d1 : relaxation delay\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d21 : 1\/(2J)NH\n;cnst4: = J(NH)\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_90.1000: 0.514\n; Pc9_4_120.1000: 0.529\n;inf1: 1\/SW(N) = 2 * DW(N)\n;in0: 1\/ SW(N) = 2 * DW(N)\n;nd0: 1\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: Echo-AntiEcho\n\n\n;use gradient ratio:\tgp 0 : gp 1 : gp 2\n;\t\t\t-16 : 11 : 7\n\n\n;for z-only gradients:\n;gpz0: -16%\n;gpz1: 11%\n;gpz2: 7%\n\n;use gradient files: \n;gpnam0: SMSQ10.100\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n\n\n;Processing\n\n;PHC0(F1): 90\n;PHC1(F1): -180\n;FCOR(F1): 1\n\n\n\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'b_trosy_hzdqc.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"2cb13010993b5f329fe4ca1bf53351cee883eda7","subject":"imaging_zg.cw","message":"imaging_zg.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"imaging_zg.cw","new_file":"imaging_zg.cw","new_contents":";imaging_zgesgp.cw\n; 1D CSI\n; td1 is hard-coded (look for size of r1d list)\n;using baseopt\n;avance-version (07\/10\/04)\n;2D sequence\n;water suppression using excitation sculpting with gradients\n;T.-L. Hwang & A.J. Shaka, J. Magn. Reson.,\n; Series A 112 275-279 (1995)\n;\n;$CLASS=HighRes\n;$DIM=1D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n; define list of gradient amplitudes, from -1 to 1, where final value is never reached\ndefine list r1d\n;\"td1=128\"\n\n\"p2=p1*2\"\n\"d12=20u\"\n\n\n\"acqt0=de+4u+p19+d16+p1*0.6366\"\n\n1 ze\n2 30m\n#ifdef PRESAT\n d12 fq=cnst19(bf ppm):f1 ; off-resonance decoupling\n d12 pl9:f1 BLKGRAD\n d1 cw:f1\n 4u do:f1\n 4u pl1:f1\n d12 fq=0:f1 ; restore 1H frequency\n#else\n d12 pl1:f1 BLKGRAD\n d1\n 8u\n#endif\n 50u UNBLKGRAD\n p1 ph1\n\n ; imaging gradient\n p19:gp3*r1d\n d16\n 4u BLKGRAD\n\n ; acquisition\n go=2 ph31\n 30m mc #0 to 2 F1QF(r1d.inc)\n 4u BLKGRAD\nexit\n\n\nph1=0\nph31=0\n\n\n;pl0 : 120dB\n;pl1 : f1 channel - power level for pulse (default)\n;p1 : f1 channel - 90 degree high power pulse\n;p19: imaging gradient [200 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;NS: 1 * n, total number of scans: NS * TD0\n;DS: 4\n\n;gpz3: 17%\n\n;use gradient files:\n;gpnam3: SINE.32\n\n\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'imaging_zg.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"6ac3167e562cc826b3b31fd7f19ad3d1b30c1873","subject":"stebpgp1s19.kinetic.cw added","message":"stebpgp1s19.kinetic.cw added\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"stebpgp1s19.kinetic.cw","new_file":"stebpgp1s19.kinetic.cw","new_contents":";pseudo-3D for kinetic measurements\n; Delays in final spin-echo adjusted to give zero first-order phase corr.\n; Use for flat baselines (with baseopt, Chris Waudby October 2016)\n;\n;stebpgp1s19\n;avance-version (07\/05\/08)\n;2D sequence for diffusion measurement using stimulated echo\n;using bipolar gradient pulses for diffusion\n;using 1 spoil gradient\n;water suppression using 3-9-19 pulse sequence with gradients\n;with added presat water suppression\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\nprosol relations=\n\n#include \n#include \n#include \n\n\ndefine list diff=\n\n\n\"p2=p1*2\"\n\n\n\"DELTA1=d20-p1*2-p2-p30*2-d16*3-p19\"\n\n\"TAU=0.6366*p1+8u\"\n\n\"acqt0=0\"\naqseq 321\n\n1 ze\n2 d11\n 4u pl9:f1\n d1 cw:f1 ph1\n 4u do:f1\n\n 50u pl1:f1 UNBLKGRAD\n p1 ph1\n p30:gp6*diff\n d16\n p2 ph2\n p30:gp6*-1*diff\n d16\n p1 ph3\n p19:gp7\n d16\n DELTA1\n p1 ph4\n p30:gp6*diff\n d16\n p2 ph2\n p30:gp6*-1*diff\n d16\n p16:gp1\n d16 pl18:f1\n TAU\n p27*0.231 ph5\n d19*2\n p27*0.692 ph5\n d19*2\n p27*1.462 ph5\n d19*2\n p27*1.462 ph6\n d19*2\n p27*0.692 ph6\n d19*2\n p0*0.231 ph6\n 4u\n p16:gp1\n d16\n 4u BLKGRAD\n go=2 ph31 \n d1 mc #0 to 2\n F2QF(igrad diff)\n F1QF()\nexit\n\n\nph1= 0\nph2= 0 0 0 0 2 2 2 2\nph3= 0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph4= 0 1 2 3\nph5= 0\nph6= 2\nph31=0 1 2 3 0 1 2 3 2 3 0 1 2 3 0 1\n\n\n;pl1: f1 channel - power level for pulse (default)\n;pl9: f1 channel - power level for presaturation\n;pl18: f1 channel - power level for 3-9-19-pulse (watergate)\n;p0 : f1 channel - 90 degree pulse at pl18\n; use for fine adjustment\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p16: gradient pulse (WATERGATE)\n;p19: gradient pulse 2 (spoil gradient)\n;p27: f1 channel - 90 degree pulse at pl18\n;p30: gradient pulse (little DELTA * 0.5)\n;d1 : relaxation delay; 1-5 * T1\n;d16: delay for gradient recovery\n;d19: delay for binomial water suppression\n; d19 = (1\/(2*d)), d = distance of next null (in Hz)\n;d20: diffusion time (big DELTA)\n;NS : 8 * n\n;DS : 4 * m\n;td1: number of experiments\n;FnMODE: QF\n; use xf2 and DOSY processing\n\n\n;use gradient ratio: gp 1 : gp 6 : gp7\n; -20 : 100 : -17.13\n\n;for z-only gradients:\n;gpz1: -20%\n;gpz6: 100%\n;gpz7: -17.13% (spoil)\n\n;use gradient files: \n;gpnam1: SINE.100\n;gpnam6: SINE.100\n;gpnam7: SINE.100\n\n;use AU-program dosy to calculate gradient-file Difframp\n\n\n\n;$Id: stebpgp1s19,v 1.4.6.1 2007\/05\/09 09:36:59 ber Exp $\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'stebpgp1s19.kinetic.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"71467d6810f5b364da680eba009fb2bd191f27f5","subject":"sfhmqcnoesysfhmqcgpph.4d.cw added","message":"sfhmqcnoesysfhmqcgpph.4d.cw added\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"sfhmqcnoesysfhmqcgpph.4d.cw","new_file":"sfhmqcnoesysfhmqcgpph.4d.cw","new_contents":";4D HCCH SFHMQC-NOESY-SFHMQC\n;for methyl-methyl NOES\n;Option for NUS using Topspin 3\n;Derived from hmqcnoesyhmqcccgpphpr.jk\n;Chris W, July 2018\n\n;F1(H) -> F2(C[mq],t1) ---NOE--> F1(H) -> F2(C[mq],t2) -> F1(H,t3)\n;\n;Indirect evolution order is t2, t1 (13Cdir, 13Cnoe)\n;Uses half-dwell first-point delay by default in all indirect dims\n;Option for off-res presat\n;Options for 2D planes in each 13C dim\n; (set both to get 1D or 2D HH plane with no 13C phase evolution)\n;Removal of 13C equilibrium magnetisation\n;Delays adjusted for zero first-order phase correction in acqusition dim\n\n\n;$CLASS=HighRes\n;$DIM=4D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=45m\" ; for disk access\n\n\n;------------indirect 1H dim (F1)\n\"in0=inf1\/2\"\n\"d0=in0\/2-p3\"\n\n;------------options for first (in transfer pathway) 13C dim (F2)\n\"in10=inf2\/2\"\t\t; first 13C dim (NB two d10 delays present)\n\"d10=in10\/2-p3*4\/3.1415\"\n\n;------------options for third (in transfer pathway) 13C dim (F3)\n\"in30=inf3\"\t\t; second 13C dim (NB only one d30 delay present)\n\"d30=in30\/2-p3*4\/3.1415\"\n\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\"spoff25=bf1*(cnst19\/1000000)-o1\"\n\n\"TAU=d8-p16*2-d16*2-p3-8u\" ; noe mixing time\n\n\n; delays for first SFHMQC\n\"d5=d2-p39*cnst39-4u-p16-d16\"\n\"DELTA1=d5+p3+p4-p40*0.5\"\n\n; delays for second SFHMQC\n\"DELTA2=d2-p16-d16-p39*cnst39\"\n\"DELTA3=p39*cnst39-de-4u\"\n\"acqt0=de\"\n\n;aqseq 4321\t; for info only\n\n\n1 ze\n d11 pl12:f2\n 4u BLKGRAD\n2 d11 do:f2\n d1\n 50u UNBLKGRAD\n\n;-------------------------kill equm 13C magnetisation\n\n (p3 ph1):f2\n 4u\n p16:gp1\n d16*2\n\n;-------------------------start first 13C HMQC element\n\n (p41:sp25 ph11):f1\n 4u\n p16:gp2\n d16\n\n ; 1H F1 and 13C F2 evolution (MQ)\n (lalign\n (DELTA1 2*d0 d10 p40:sp24 ph2):f1\n (d5 p3 ph12 d0 p4 ph1 d0 2*d10 p3 ph1 d5):f2\n )\n\n 4u\n p16:gp2\n d16\n (p41:sp25 ph1):f1\n\n;------------------------start NOE period\n 4u\n p16:gp3*0.71\n d16\n (p3 ph1):f2\n 4u\n p16:gp3\n d16\n\n\n TAU\n\n\n;------------------------start second 13C HMQC element\n (p39:sp23 ph1):f1\n p16:gp4\n d16\n\n (center (p40:sp24 ph2):f1 (DELTA2 p3 ph13 d30 p3 ph1 DELTA2):f2 )\n\n DELTA3\n p16:gp4\n d16 pl12:f2\n 4u BLKGRAD\n go=2 ph31 cpd2:f2\n\n#ifndef NUWS\n d11 do:f2 mc #0 to 2\n F3PH(ip13, id30)\n\tF2PH(rp13 & rd30 & ip12, id10)\n\tF1PH(rp13 & rd30 & rp12 & rd10 & ip11, id0)\n#else\n d11 do:f2 mc #0 to 2\n\tF1PH(calph(ph11), caldel(d0))\n\tF2PH(calph(ph12), caldel(d10))\n\tF3PH(calph(ph13), caldel(d30))\n#endif \/*NUS*\/\n 4u BLKGRAD\n\nexit\n\n\nph1= 0\nph2= 1\nph11=0\nph12=0 2\nph13=0 0 2 2\nph31=0 2 2 0\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse [1 msec]\n;p19: second gradient pulse [250 usec]\n;p22: f3 channel - 180 degree high power pulse\n;p28: f1 channel - trim pulse [1 msec]\n;d0 : incremented delay (4D)\n;d10: incremented delay (4D)\n;d20: decremented delay (4D)\n;d28: incremented delay (4D)\n;d30: incremented delay (4D)\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d8 : mixing time\n;d11: delay for disk I\/O [45 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(H)\n;inf2: 1\/SW(C) = 2 * DW(C)\n;inf3: 1\/SW(C) = 2 * DW(C)\n;in0: 1\/(2 * SW(C)) = DW(C)\n;in10: 1\/(2 * SW(C)) = DW(C)\n;in30: 1\/(2 * SW(H)) = DW(H)\n;nd0: 2\n;nd10: 2\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments in F1\n;td2: number of experiments in F2\n;FnMODE: States-TPPI (or States) in F1\n;FnMODE: States-TPPI (or States) in F2\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 29%\n;gpz3: 23%\n;gpz4: 13%\n;gpz5: 43%\n;gpz6: 19%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SINE.50\n;gpnam3: SINE.100\n;gpnam4: SINE.100\n;gpnam5: SINE.50\n;gpnam6: SINE.100\n\n ;preprocessor-flags-start\n;NUS: for non-uniform sampling (Topspin 3)\n ;preprocessor-flags-end\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'sfhmqcnoesysfhmqcgpph.4d.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"b92181024ea717877b306f0b2e2974e6bb666df7","subject":"adding 13CH3_1H_SQ_CPMG.cw","message":"adding 13CH3_1H_SQ_CPMG.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"13CH3_1H_SQ_CPMG.cw","new_file":"13CH3_1H_SQ_CPMG.cw","new_contents":"\/* 13CH3_1H_SQ_CPMG_lek_800_cp\n\nThis pulse sequence will allow one to perform the following experiment:\n\n2D 1H\/13C to measure exchange using 1H SQ magnetization from methyl groups\n\n (tau 180 tau)ncyc C 180y C (tau 180 tau)ncyc\n\nwhere C refers to compensation 1H 180o pulses that compensate for the fact that\n starting from SQ coherence, different coherences are created during the\n evolution of the pulse\n\nAssumes that sample is specifically 13CH3 labeled\n\n 1H: O1 on methyl groups (~1.0ppm)\n pwh = p1 1H pw90 @ power level pl1 highest power\n pwh_cp = p15 1H pw90 @ power level pl15 for CPMG pulses\n\n 13C: O2 centre at 20 ppm\n pwc = p2 13C pw90 @ power level pl2 highest power\n power level pl21 is used for 13C decoupling.\n\nPulse sequence has the option to use regular 180o 1H pulses or 90x240y90x\n (-Dcomp180_flg); the composite pulses are recommended\n\nPulse sequence has the option to begin the CPMG with equal amounts of inphase\n and antiphase (-Dipap_flg) so as to minimize the effects of different\n relaxation between the two that results from Cz. Recommend to use it - there\n is no penalty in terms of extra delays\n\nRecommend: use -Dipap_flg -Dcomp180_flg -Dwater_flg -Df1180\n\nThis method compensates so that the number of 1H 180os is fixed. Does not\n include any 180o in the reference plane. The alternative is to set -Dref_flg\n that then includes the full number of 1H 180 in the reference plane (gives\n lower R2,eff) - not recommended\n\nSequence has option for reburp flag in the center of the CPMG period - not used.\n\nThe sequence uses a fixed time_T2 that is independent of the number of 1H 180o\n pulses\n\nSequence uses xy4 based phase cycle as simulations so that this is preferred\n over xy16\n\nUse ncyc_max = 4*k\n*\/\n\nprosol relations=\n\n#include \n#include \n#include \n\n\/***********************\/\n\/* Define phases *\/\n\/***********************\/\n#define zero ph=0.0\n#define one ph=90.0\n#define two ph=180.0\n#define three ph=270.0\n\n\/***********************\/\n\/* Define pulses *\/\n\/***********************\/\ndefine pulse dly_pg1 \/* Messerle purge pulse *\/\n \"dly_pg1=5m\"\ndefine pulse dly_pg2 \/* Messerle purge pulse *\/\n \"dly_pg2=dly_pg1\/1.62\"\ndefine pulse pwh\n \"pwh=p1\" \/* 1H hard pulse at power level p1 (tpwr) *\/\ndefine pulse pwc\n \"pwc=p2\" \/* 13C pulse at power level pl2 (dhpwr) *\/\ndefine pulse pwh_cp \/* 1H CPMG pulse power level *\/\n \"pwh_cp=p15\"\n\n#ifdef water_flg\n define pulse pw_sl1\n \"pw_sl1=p14\" \/* Eburp1 pulse, ~7000 us *\/\n#endif\n\n#ifdef reb_flg\n define pulse pwh_reb\n \"pwh_reb=4.875\/(cnst8*bf1\/1e6)\" \/* REBURP pulse length *\/\n \"spw8=plw15*(pow((p15*2.0\/pwh_reb)\/0.07981,2))\" \/* REBURP power level *\/\n#endif \/*reb_flg*\/\n\n\/************************\/\n\/* Define delays *\/\n\/************************\/\ndefine delay hscuba \/* length of 1\/2 scuba delay *\/\n \"hscuba=30m\"\ndefine delay taua\n \"taua=d3\" \/* d3 = 1\/4JHC exactly *\/\ndefine delay time_T2\n \"time_T2=d6\" \/* CPMG duration <= 40 ms *\/\n\n\"in0=inf1\/2\"\n\"d11=30m\"\n\"TAU2=0.2u\"\n\n\/************************\/\n\/* Define f1180 *\/\n\/************************\/\n#ifdef f1180\n \"d0=(in0\/2)\"\n#else\n \"d0=(0.2u\/2)\"\n#endif\n\n\/*************************************\/\n\/* Define parameters related to CPMG *\/\n\/*************************************\/\ndefine delay tauCPMG\ndefine delay tauCPMG1\ndefine list ncyc_cp=<$VCLIST>\n\n\/******************************************************\/\n\/* Assign cnsts to check validity of parameter ranges *\/\n\/******************************************************\/\n#ifdef fsat\n \"cnst10=plw10\" \/* tsatpwr pl10 - set max at 0.00005W *\/\n#endif\n\n#ifdef mess_flg\n \"cnst11=plw11\" \/* tpwrmess pl11 - set max at 1.0W *\/\n#endif\n\n#ifdef water_flg\n \"cnst14=spw14\" \/* power level for eburp1 pulse preeceding start of sequenc e *\/\n#endif\n\n\"cnst15=plw15\" \/* tpwrcp - power level for 1H CPMG pulses *\/\n\"cnst21=plw21\" \/* dpwr pl21 - set max at 2.0W *\/\n\n\/**********************\/\n\/* Define CPMG pulses *\/\n\/**********************\/\n#ifdef comp180_flg\n#define cpmg_11 (pwh_cp ph12 pwh_cp*2.66667 ph11 pwh_cp ph12):f1\n#define cpmg_13 (pwh_cp ph14 pwh_cp*2.66667 ph13 pwh_cp ph14):f1\n#define cpmg_21 (pwh_cp ph22 pwh_cp*2.66667 ph21 pwh_cp ph22):f1\n#define cpmg_23 (pwh_cp ph24 pwh_cp*2.66667 ph23 pwh_cp ph24):f1\n\"cnst51=2.333335\"\n#else\n#define cpmg_11 (pwh_cp*2.0 ph11):f1\n#define cpmg_13 (pwh_cp*2.0 ph13):f1\n#define cpmg_21 (pwh_cp*2.0 ph21):f1\n#define cpmg_23 (pwh_cp*2.0 ph23):f1\n\"cnst51=1.0\"\n#endif\n\n#define cpmg_F if \"(nsdone+2)%8 < 4\" {\\n cpmg_11 \\n}\\n else {\\n cpmg_13 \\n}\n#define cpmg_R if \"(nsdone+2)%8 < 4\" {\\n cpmg_21 \\n}\\n else {\\n cpmg_23 \\n}\n\n#ifndef no_compensate\n define loopcounter ncyc_max \/* max value of ncyc used *\/\n \"ncyc_max=l8\"\n \"DELTA8 = pwh_cp*2.0*cnst51*ncyc_max*2.0\"\n#endif\n\n\/************************\/\n\/* Initialize variables *\/\n\/************************\/\n\"l1=0\"\n\"l2=0\"\n\"l3=0\"\n\"spoal8=0.5\"\n\"spoff8=0\"\n\"spoal14=1\"\n\"spoff14=0\"\n\naqseq 321\n\n\"acqt0=0\"\nbaseopt_echo\n\n1 ze\n\/******************************************************************\/\n\/* Check validity of parameters and assign values to some of them *\/\n\/******************************************************************\/\n#ifdef fsat\n if \"cnst10 > 0.00005\" {\n 2u\n print \"error: tpwrmess pl10 too large; < 0.00005W !!!\"\n goto HaltAcqu\n }\n#endif\n#ifdef mess_flg\n if \"cnst11 > 1\" {\n 2u\n print \"error: tpwrmess pl11 too large; < 1W !!!\"\n goto HaltAcqu\n }\n#endif\n#ifdef water_flg\n if \"cnst14 > 0.01\" {\n 2u\n print \"error: power level for eburp1 pulse is too large; < 0.01W !!!\"\n goto HaltAcqu\n }\n#endif\nif \"cnst15 > 15\" {\n 2u\n print \"error: 1H CPMG power pl15 too large; < 15W !!!\"\n goto HaltAcqu\n}\nif \"time_T2 > 40.1m\" {\n 2u\n print \"error: time_T2 too long; < 41ms !!!\"\n goto HaltAcqu\n}\n#ifndef no_compensate\n if \"ncyc_max > 80\" {\n 2u\n print \"error: ncyc_max too large; < 80 !!!\"\n goto HaltAcqu\n }\n if \"DELTA8 > 10m\" {\n 2u\n print \"error: CPMG pulse duration too long; < 10ms !!!\"\n goto HaltAcqu\n }\n#endif\nif \"cnst21 > 2.0\" {\n 2u\n print \"error: dpwr pl21 too large; < 2.0W !!!\"\n goto HaltAcqu\n}\nif \"aq > 64m\" {\n 2u\n print \"error: aq is too long; < 64ms !!!\"\n goto HaltAcqu\n}\n\n2 d11 do:f2\n\/************************\/\n\/* Update list pointers *\/\n\/************************\/\n2u\n\"ncyc_cp.idx=l1\"\n2u rpp11 rpp12 rpp13 rpp14 rpp21 rpp22 rpp23 rpp24\n\n\/****************************************\/\n\/* Continue to check run time variables *\/\n\/****************************************\/\n\"l2 = (trunc(ncyc_cp + 0.3))\"\n2u\n#ifdef no_compensate\n \"l3 = 0\"\n#else \/*no_compensate*\/\n#ifdef ref_flg\n \"l3 = (trunc(ncyc_max - l2 + 0.3))\"\n#else \/*ref_flg*\/\n if \"l2 > 0 \" {\n \"l3 = (trunc(ncyc_max - l2 + 0.3))\"\n }\n else {\n \"l3 = 0\"\n }\n#endif \/*ref_flg*\/\n#endif \/*no_compensate*\/\nif \"l2 > 80\" {\n 2u\n print \"error: ncyc_cp must be < 81 !!!\"\n goto HaltAcqu\n}\nif \"l2 > 0\" {\n \"tauCPMG = (time_T2*0.25)\/l2\"\n #ifdef no_compensate\n \"tauCPMG1 = tauCPMG - pwh_cp*cnst51\"\n #else\n \"tauCPMG1 = tauCPMG - (DELTA8*0.25 + 0.2u*l3)\/l2\"\n #endif\n}\nelse {\n \"tauCPMG = time_T2*0.25\"\n \"tauCPMG1 = 2u\"\n}\n\n\/**********************************\/\n\/* 1H heating compensation period *\/\n\/**********************************\/\n4u pl15:f1\n\n#if defined(ref_flg) || defined(no_compensate)\n \"DELTA = 20u\"\n#else\n if \"l2 == 0\" {\n \"DELTA = DELTA8 + 20u\"\n }\n else {\n \"DELTA = 20u\"\n }\n#endif\n\nDELTA cw:f1 ph26\n2u do:f1\n\n\/*************************************************\/\n\/* Destroy residual 1H magnetization prior to d1 *\/\n\/*************************************************\/\n20u UNBLKGRAD\n\n10u fq=cnst1(sfo hz):f1 \/* 1H SFO1 @ tof(water) *\/\n4u pl1:f1 \/* power pl1 for 1H pulses *\/\n(pwh ph26):f1\n\n2u\np50:gp0*0.5\nd16\n\n(pwh ph27):f1\n\n2u\np50:gp0\nd16\n\n4u BLKGRAD\n\n\/******************\/\n\/* Messerle purge *\/\n\/******************\/\n#ifdef mess_flg\n 4u pl11:f1\n (dly_pg1 ph26):f1\n 2u\n (dly_pg2 ph27):f1\n#endif\n\n\/*****************\/\n\/* Presaturation *\/\n\/*****************\/\n#ifdef fsat\n 4u pl10:f1\n d1 cw:f1 ph26\n 2u do:f1\n 4u pl1:f1\n#ifdef fscuba\n hscuba\n (pwh ph26 pwh*2.0 ph27 pwh ph26):f1\n hscuba\n#endif \/*fscuba*\/\n#else \/*fsat*\/\n 4u pl1:f1\n d1\n#endif \/*fsat*\/\n20u UNBLKGRAD\n\n\/**************************\/\n\/* Water selective Eburp1 *\/\n\/**************************\/\n#ifdef water_flg\n 2u\n (pw_sl1:sp14 ph26):f1\n 2u\n 2u\n p50:gp0\n d16\n#endif\n\n\/****************************************\/\n\/* Destroy 13C equlibrium magnetization *\/\n\/****************************************\/\n4u pl2:f2\n(pwc ph26):f2\n\n2u\np50:gp0\nd16\n\n\/**************************\/\n\/* This is the real start *\/\n\/**************************\/\n10u fq=0(sfo hz):f1\n4u pl1:f1\n\n(pwh ph26):f1\n\n2u\np51:gp1\nd16\n\n\"DELTA = taua*2.0 - 2u - p51 - d16 - pwh*2.0\/PI\"\nDELTA\n\n\/*******************\/\n\/* t1 period *\/\n\/*******************\/\n(pwc ph1):f2\n\n\"TAU1=larger(d0-pwh*2.0-pwc*2.0\/PI,TAU2)\"\nTAU1\n\n(pwh ph26 pwh*2.0 ph27 pwh ph26):f1\n\nTAU1\n\n(pwc ph26):f2\n\n\/************************************************\/\n\/* Option to create 50%\/50% IP\/AP prior to CPMG *\/\n\/************************************************\/\n#ifdef ipap_flg\n if \"nsdone%4 < 2\" {\n \"DELTA = taua + 4u\"\n DELTA\n (pwh ph26 pwh*2.0 ph27 pwh ph26):f1\n }\n else {\n \"DELTA = taua - 4u\"\n DELTA\n }\n#else\n 4u\n (pwh ph26 pwh*2.0 ph27 pwh ph26):f1\n#endif\n4u pl15:f1\n\n\/*********************************\/\n\/* The first half of CPMG period *\/\n\/*********************************\/\n if \"l2 > 0\" {\n3 tauCPMG1\n cpmg_F\n tauCPMG1 ipp11 ipp12 ipp13 ipp14 ipp21 ipp22 ipp23 ipp24\n lo to 3 times l2\n\n }\n\n if \"l3 > 0\" {\n4 0.2u\n cpmg_F\n 0.2u ipp11 ipp12 ipp13 ipp14 ipp21 ipp22 ipp23 ipp24\n lo to 4 times l3\n\n}\n\n\/*****************************\/\n\/* The central 180o 1H pulse *\/\n\/*****************************\/\n#ifdef reb_flg\n 4u\n (pwh_reb:sp8 ph2):f1\n 4u pl15:f1\n#else \/*reb_flg*\/\n (pwh_cp*2.0 ph2):f1\n#endif \/*reb_flg*\/\n\n\/**********************************\/\n\/* The second half of CPMG period *\/\n\/**********************************\/\n if \"l3 > 0\" {\n5 0.2u dpp11 dpp12 dpp13 dpp14 dpp21 dpp22 dpp23 dpp24\n cpmg_R\n 0.2u\n lo to 5 times l3\n\n }\n\n if \"l2 > 0\" {\n6 tauCPMG1 dpp11 dpp12 dpp13 dpp14 dpp21 dpp22 dpp23 dpp24\n cpmg_R\n tauCPMG1\n lo to 6 times l2\n\n }\n\n\/**********************\/\n\/* C->H back transfer *\/\n\/**********************\/\n#ifdef ipap_flg\n if \"nsdone%4 >= 2\" {\n 4u pl1:f1\n (pwh ph26 pwh*2.0 ph29 pwh ph26):f1\n 4u\n }\n#endif\n#ifdef ipap_flg\n \"DELTA = taua - 2u - p51 - d16 - 4u - 4u - de\"\n#else\n \"DELTA = taua*2.0 - 2u - p51 - d16 - 4u - 4u - de\"\n#endif\nDELTA\n\n2u\np51:gp1\nd16\n\n\/************************************************************\/\n\/* Option for 3-9-19 Watergate for better water suppression *\/\n\/************************************************************\/\n#ifdef wgate_flg\n 4u pl1:f1\n \"DELTA = 4u + 4u + de + 4u + de\"\n DELTA\n\n 2u\n p52:gp2\n d17\n\n (pwh*0.231 ph27):f1\n d19*2.0\n (pwh*0.692 ph29):f1\n d19*2.0\n (pwh*1.462 ph27):f1\n d19*2.0\n (pwh*1.462 ph27):f1\n d19*2.0\n (pwh*0.692 ph29):f1\n d19*2.0\n (pwh*0.231 ph27):f1\n\n 2u\n p52:gp2\n d17\n#endif\n\n4u BLKGRAD\n4u pl21:f2 \/* lower power for 13C decoupling *\/\n\n\/********************************\/\n\/* Signal detection and looping *\/\n\/********************************\/\ngo=2 ph31 cpds2:f2\n d11 do:f2 mc #0 to 2\n F2QF(calclc(l1, 1))\n F1PH(calph(ph1, +90), caldel(d0, +in0) & calph(ph1, +180) & calph(ph31, +180))\n\nHaltAcqu, 1m\nexit\n\nph0=1\nph1=0 2\nph2=1 1 3 3 1 1 3 3 3 3 1 1 3 3 1 1\nph11=0 1 0 1\nph12=ph11-ph0\nph13=1 0 1 0\nph14=ph13-ph0\nph21=0 3 0 3\nph22=ph21+ph0\nph23=3 0 3 0\nph24=ph23+ph0\nph26=0\nph27=1\nph28=2\nph29=3\nph31=0 2\n\n;d1: Repetition delay D1\n;d3: taua - set to 1\/4JHC = 2.0 ms\n;d6: time_T2 CPMG duration <= 40ms\n;d11: delay for disk i\/o, 30ms\n;d16: gradient recovery delay, 200us\n;d17: gradient recovery delay for 3-9-19 watergate, 200us\n;d19: delay for binomial water suppression, ~1\/(4*|cnst1|)\n;pl1: tpwr - power level for pwh\n;pl2: dhpwr - power level for 13C pulse pwc (p2)\n;pl10: tsatpwr - power level for presat\n;pl11: tpwrmess - power level for Messerle purge\n;pl15: power level for 1H CPMG pulses pwh_cp\n;pl21: dpwr - power level for 13C decoupling cpd2\n;sp14: power level for eburp1 pulse\n;spnam8: Reburp.1000\n;spnam14: eburp1 pulse on water\n;p1: pwh\n;p2: pwc\n;p14: eburp1 pulse width, typically 7000us\n;p15: 1H pw for CPMG pulses\n;p50: gradient pulse 50 [1000 usec]\n;p51: gradient pulse 51 [500 usec]\n;p52: gradient pulse 52 [800 usec]\n;cpdprg2: 13C decoupling program during t2 [waltz16]\n;pcpd2: 13C pulse width for 13C decoupling\n;cnst1: offset of water from methyls (Hz)\n;cnst8: methyl H excitation bandwidth (ppm)\n;vclist: variable counter list for ncyc_cp\n;l8: ncyc_max (MUST BE SET PROPERLY!)\n;delta8: total duration of 1H CPMG pulses\n;inf1: 1\/SW(X) = 2*DW(X)\n;in0: 1\/(2*SW(x))=DW(X)\n;nd0: 2\n;ns: 4*n\n;FnMODE: States in F1\n;FnMODE: QF in F2\n\n;for z-only gradients:\n;gpz0: 20%\n;gpz1: 30%\n;gpy2: 0% (Z-gradient) or 80% (XYZ-gradient)\n;gpz2: 80% (Z-gradient) or 0% (XYZ-gradient)\n\n;use gradient files:\n;gpnam0: SMSQ10.32\n;gpnam1: SMSQ10.32\n;gpnam2: SMSQ10.32\n\n;zgoptns: Dfsat, Dmess_flg, Dfscuba, Dwater_flg, Dwgate_flg, Df1180, Dcomp180_flg, D ipap_flg, Dreb_flg, Dref_flg, Dno_compensate\n","old_contents":"","returncode":1,"stderr":"error: pathspec '13CH3_1H_SQ_CPMG.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"933531649873c469680ca445084602f8be85b315","subject":"add TQ_R2.cw","message":"add TQ_R2.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"TQ_R2.cw","new_file":"TQ_R2.cw","new_contents":"\/* 1H TQ relaxation measurement in methyl groups\nbased on 2016 Yuwen sequence\n\n Assumes that sample is specifically 13CH3 labeled\n\n 1H: O1 on methyls (0.8 ppm)\n pwh = p1 1H pw90 @ power level pl1 highest power\n\n 13C: O2 centre at 20 ppm \n pwc = p2 13C pw90 @ power level pl2 highest power\n power level pl21 is used for 13C decoupling.\n\n 2H: O4 centre at ~0.8 ppm (methyl 1H resonances)\n pwd = p4 2H pw90 @ power level pl4 high power\n power level pl41 is used for 2H waltz-16 decoupling.\n*\/\n\nprosol relations=\n\n#include \n#include \n#include \n\n\/***********************\/\n\/* Define pulses *\/\n\/***********************\/\ndefine pulse dly_pg1 \/* Messerle purge pulse *\/\n \"dly_pg1=2m\"\ndefine pulse dly_pg2 \/* Messerle purge pulse *\/\n \"dly_pg2=3.4m\"\ndefine pulse pwh\n \"pwh=p1\" \/* 1H hard pulse at power level p1 (tpwr) *\/\ndefine pulse pwc\n \"pwc=p3\" \/* 13C pulse at power level pl2 (dhpwr) *\/\ndefine pulse pwd\n \"pwd=p30\" \/* 2H pulse at power pl4 *\/\n\n\/************************\/\n\/* Define delays *\/\n\/************************\/\n\"in0=inf2\/2\"\n\"d11=30m\"\n\n\/************************\/\n\/* Define f1180 *\/\n\/************************\/\n \"d0=larger((in0)\/2 - 2.0*pwh_cp, 2e-7)\"\n\ndefine delay taua\n \"taua=d3\" \/* d3 ~ 1.8-2ms ~ 1.0s\/(4*125.3)\" ~ 1 \/ 4J(CH) *\/\ndefine delay taub\n \"taub=d4\" \/* d4 = 1\/4JCH exactly *\/ \n\n\/*************************************\/\n\/* Define parameters related to CPMG *\/\n\/*************************************\/\ndefine delay tauEcho\n \"tauEcho=666.7u\"\n\ndefine list ncyc=<$VCLIST>\n\n\n\/****************************\/\n\/* Initialize loop counters *\/\n\/****************************\/\n\"l1=0\"\n\"l2=0\"\n\"l3=0\"\n\n\"acqt0=0\" \/* select 'DIGIMOD = baseopt' to execute *\/\n\naqseq 312\n\n1 ze\n; d11 LOCKDEC_ON \/* Not required for AvanceIII-HD *\/\n 50u LOCKH_ON\n d11 H2_PULSE\n 2u pl17:f4\n\n2 d11 do:f2\n \"l2 = (trunc(ncyc[l1] + 0.3))\"\n\n 20u pl1:f1 pl2:f2\n\n d11 H2_LOCK\n 6m LOCKH_OFF\n\n\/******************\/\n\/* Messerle purge *\/\n\/******************\/\n 20u pl11:f1\n (dly_pg1 ph26):f1\n 20u\n (dly_pg2 ph27):f1\n\n \n; off-resonance presat\n30u fq=cnst10(bf hz):f1\n30u pl9:f1\nd1 cw:f1 ph26\n4u do:f1\n30u fq=0:f1\n20y pl1:f1\n\n 50u LOCKH_ON\n 15u H2_PULSE\n\n\/****************************************\/\n\/* Destroy 13C equlibrium magnetization *\/\n\/****************************************\/\n (pwc ph26):f2\n\n 20u UNBLKGRAMP\n\n 2u\n p50:gp0\n d16\n\n\/***********************\/\n\/* Create TQ coherence *\/\n\/***********************\/\n\n (pwh ph1):f1\n\n 2u\n p51:gp1\n d16\n\n \"DELTA = taua - 2u - p51 - d16 - pwh*2.0\/PI\"\n DELTA\n\n (center (pwh*2 ph1):f1 (pwc*2 ph26):f2)\n\n 2u\n p51:gp1\n d16\n\n \"DELTA = taua - 2u - p51 - d16\"\n DELTA\n\n (pwc ph26):f2\n\n 2u\n p52:gp2\n d16\n\n \"DELTA = taub - 2u - p52 - d16\"\n DELTA\n\n (center (pwh*2 ph1):f1 (pwc*2 ph26):f2)\n\n 2u\n p52:gp2\n d16\n\n \"DELTA = taub - 2u - p52 - d16 - 2u - pwd - 2u - 2u\"\n DELTA\n\n 2u pl4:f4\n (pwd ph27):f4\n 2u pl17:f4\n (2u cpds4 ph26):f4\n\n (pwc ph26):f2\n\n\/*************\/\n\/* Hahn echo *\/\n\/*************\/\n (pwh ph1):f1\n \"tauEcho=l2*666.7u - phw*2.6366\"\n tauEcho\n (pwh ph29 pwh*2 ph26 pwh ph29):f1\n tauEcho\n\n (pwh ph26):f1\n (pwc ph3):f2\n\n 2u do:f4\n 2u pl4:f4\n (pwd ph29):f4\n\n 2u\n p53:gp3\n d16\n\n \"DELTA = taub - 2u - 2u - pwd - 2u - p53 - d16\"\n DELTA\n\n\/********\/\n\/* HMQC *\/\n\/********\/\n (pwc*2 ph26):f2\n\n d0\n (pwh ph29 pwh*2 ph26 pwh ph29):f1\n d0\n\n 2u\n p53:gp3\n d16\n\n \"DELTA = taub - 2u - p53 - d16\"\n DELTA\n\n (pwc ph4):f2\n\n \"DELTA = pwc*2.0\"\n DELTA\n\n (pwh ph27):f1\n\n 2u\n p54:gp4\n d16\n\n\/****************************************************************\/\n\/* C->H back transfer, use wtg_flg for better water suppression *\/\n\/****************************************************************\/\n 20u pl1:f1\n \n (pwh ph26):f1\n\n 2u\n p57:gp7\n d16\n \"DELTA = taua - 2u - p57 - d16 - p10 - 1u - larger(pwh,pwc) - pwh*2.0\/PI\"\n DELTA\n (p10:sp10 ph28):f1\n 1u pl1:f1\n (center (pwh*2 ph26):f1 (pwc*2 ph27):f2 )\n 1u\n (p10:sp10 ph28):f1\n \"DELTA = taua - p57 - d16 - p10 - 1u - larger(pwh,pwc) - 2*pwc - 8u\"\n DELTA\n p57:gp7\n d16 \n\n 4u BLKGRAMP\n\n (pwc ph26):f2\n (pwc ph5):f2\n\n 4u pl21:f2 \/* lower power for 13C decoupling *\/\n\n\/********************************\/\n\/* Signal detection and looping *\/\n\/********************************\/\n go=2 ph31 cpds2:f2\n d11 do:f2 mc #0 to 2\n F1QF(iu1)\n F2PH(ru1 & ip4, id0); & ip31*2)\n; F1QF(calclc(l1,1))\n; F2PH(calph(ph4,-90), caldel(d0,+in0) & calph(ph31,+180))\n\n#ifdef Ddec\n d11 H2_LOCK\n d11 LOCKH_OFF\n; d11 LOCKDEC_OFF \/* use statement for earlier hardware *\/\n#endif\n\nHaltAcqu, 1m\nexit\n\nph0=1\nph1=(6) 0 1 2 3 4 5\nph3={{0}*6}^2\nph4={{0}*12}^2\nph5=0 2\nph26=0\nph27=1\nph28=2\nph29=3\nph31={{{0 2}*3}^2}^2\n\n;pl1 : tpwr - power level for pwh\n;pl2 : dhpwr - power level for 13C pulse pwc (p2)\n;pl4 : power level for 2H high power pulses\n;pl9 : tsatpwr - power level for presat\n;pl11 : tpwrmess - power level for Messerle purge\n;pl15 : power level for 1H CPMG pulses pwh_cp\n;pl21 : dpwr - power level for 13C decoupling cpd2\n;pl17 : power level for 2H waltz decoupling\n;p10 : 1000usec water flip-back\n;sp10 : water flip-back (on H2O)\n;spw14 : power level for eburp1 pulse\n;spnam14: eburp1 pulse on water\n;p1 : pwh\n;p3 : pwc\n;p30 : 2H high power pulse\n;p14 : eburp1 pulse width, typically 7000u\n;p50 : gradient pulse 50 [1000 usec]\n;p51 : gradient pulse 51 [400 usec]\n;p52 : gradient pulse 52 [600 usec]\n;p53 : gradient pulse 53 [300 usec]\n;p54 : gradient pulse 54 [500 usec]\n;p55 : gradient pulse 55 [300 usec]\n;p56 : gradient pulse 56 [500 usec]\n;p57 : gradient pulse 57 [800 usec]\n;pcpd2 : 13C pulse width for 13C decoupling\n;pcpd4 : 2H pulse width for 2H decoupling\n;d1 : Repetition delay D1\n;d3 : taua ~1\/(4*JCH) ~1.8-2ms\n;d4 : taub - set to 1\/4JHC = 2.0 ms\n;d11 : delay for disk i\/o, 30ms\n;d16 : gradient recovery delay, 200us\n;cpd2 : 13C decoupling during t2 according to program defined by cpdprg2\n;cpd4 : 2H decoupling during t1\n;cpdprg2 : 13C decoupling during t2\n;cpdprg4 : 2H decoupling during t1\n;cnst10: water frequency for presat\n;l1 : counter for the ncyc_cp values for cpmg\n;l2 : actual value of ncyc_cp\n;inf1 : 1\/SW(X) = 2*DW(X)\n;in0 : 1\/(2*SW(x))=DW(X)\n;nd0 : 2\n;ns : 6*n\n;FnMODE : States-TPPI, TPPI, States\n\n;for z-only gradients:\n;gpz0: 20%\n;gpz1: 25%\n;gpz2: 30%\n;gpz3: -25%\n;gpz4: 50%\n;gpz5: -40%\n;gpz6: -75%\n;gpz7: -80%\n\n;use gradient files:\n;gpnam0: SMSQ10.32\n;gpnam1: SMSQ10.32\n;gpnam2: SMSQ10.32\n;gpnam3: SMSQ10.32\n;gpnam4: SMSQ10.32\n;gpnam5: SMSQ10.32\n;gpnam6: SMSQ10.32\n;gpnam7: SMSQ10.32\n\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'TQ_R2.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"a4d6a6e05b9b3a0b030e92bed08086ffbefa2579","subject":"New file added to the inc directory (valeri)","message":"New file added to the inc directory (valeri)\n\n\ngit-svn-id: ecbadac9c76e8cf640a0bca86f6bd796c98521e3@9648 27541ba8-7e3a-0410-8455-c3a389f83636\n","repos":"dawehner\/root,dawehner\/root,bbannier\/ROOT,dawehner\/root,dawehner\/root,bbannier\/ROOT,dawehner\/root,bbannier\/ROOT,bbannier\/ROOT,bbannier\/ROOT,bbannier\/ROOT,dawehner\/root,dawehner\/root,bbannier\/ROOT,dawehner\/root","old_file":"qt\/inc\/TQtWidget.cw","new_file":"qt\/inc\/TQtWidget.cw","new_contents":"","old_contents":"","returncode":128,"stderr":"remote: Support for password authentication was removed on August 13, 2021.\nremote: Please see https:\/\/docs.github.com\/en\/get-started\/getting-started-with-git\/about-remote-repositories#cloning-with-https-urls for information on currently recommended modes of authentication.\nfatal: Authentication failed for 'https:\/\/github.com\/dawehner\/root.git\/'\n","license":"lgpl-2.1","lang":"Redcode"} {"commit":"0f78e8ac64713d96ad7b44719df1ab89462667b4","subject":"add and test H(DQ)QC","message":"add and test H(DQ)QC\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hdqqcetpr.cw","new_file":"hdqqcetpr.cw","new_contents":"; H(D\/Q)QC (gradient-selected)\n; Chris Waudby Jul 2019\n;\n\n#include \n#include \n#include \n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf1\/2\"\n\"d0=in0\/2-p1\"\n\ndefine list gl1 = { 0.13 }\ndefine list gl2 = { 0.1 }\ndefine list gl3 = { -0.737 0.65 }\n\n\"DELTA1=d2-p16-d16\"\n;\"DELTA2=d2-p16-d16-d12-4u-de+0.6366*p1\"\n\"acqt0=-0.6366*p1\"\nbaseopt_echo\n\n1 ze \n d11 pl12:f2\n2 d11 do:f2\n 4u BLKGRAD\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n# endif \/*OFFRES_PRESAT*\/\n\n d12 pl9:f1\n d1 cw:f1 ph29\n d13 do:f1\n 30u fq=0:f1\n\n ; purge Cz\n d12 pl1:f1 pl2:f2\n 50u UNBLKGRAD\n (p3 ph1):f2\n 4u\n p16:gp1\n d16*2 \n\n ; begin main sequence\n (p1 ph11):f1\n ; note this is NOT an inept transfer - delays are 1\/2J - transfer to CxHyHzHz\n DELTA1 ; 1\/2J\n p16:gp2*gl1\n d16\n (center (p2 ph1):f1 (p3 ph12):f2 )\n p16:gp2*gl1\n d16\n DELTA1\n\n ; CxHyHzHz -> CxHyHxHx [4QC]\n p1 ph1\n d0\n p2 ph14\n d0\n p16:gp2*gl2\n d16\n (center (p2 ph1):f1 (p4 ph1):f2 )\n p16:gp2*gl2*-1\n d16\n p1 ph1\n\n p16:gp2*gl3\n d16\n DELTA1\n (center (p2 ph1):f1 (p3 ph1):f2 )\n p16:gp2*gl1\n d16 pl12:f2\n DELTA1 BLKGRAD\n\n go=2 ph31 cpd2:f2 \n d11 do:f2 mc #0 to 2 F1EA(gl3.inc, id0)\n 4u BLKGRAD\nexit \n \n \nph1=0 \nph2=1\nph3=2\nph11=0 2\nph12=0 0 2 2 \nph13=0 \nph14=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph29=0\nph31=0 2 2 0 2 0 0 2\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p22 : f3 channel - 180 degree high power pulse\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 80%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'hdqqcetpr.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"275ef93178070f42f8485f7ac47966acacc978e9","subject":"zgesgp_cpd.cw","message":"zgesgp_cpd.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"zgesgp_cpd.cw","new_file":"zgesgp_cpd.cw","new_contents":";zgesgp_cpd.cw\n;with cpd on f2\n;using baseopt\n;avance-version (07\/10\/04)\n;1D sequence\n;water suppression using excitation sculpting with gradients\n;T.-L. Hwang & A.J. Shaka, J. Magn. Reson.,\n; Series A 112 275-279 (1995)\n;\n;$CLASS=HighRes\n;$DIM=1D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n\n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"d12=20u\"\n\n\n\"TAU=de+p1*2\/3.1416+50u\"\n\"acqt0=de\"\n\n1 ze\n 1m pl1:f1 pl12:f2\n2 30m do:f2\n#ifdef PRESAT\n d12 fq=cnst19(bf ppm):f1 ; off-resonance decoupling\n d12 pl9:f1 BLKGRAD\n d1 cw:f1\n 4u do:f1\n 4u pl1:f1\n d12 fq=0:f1 ; restore 1H frequency\n#else\n d12 pl1:f1 BLKGRAD\n d1\n 8u\n#endif\n p1 ph1\n \n 50u UNBLKGRAD\n p16:gp1\n d16 pl0:f1\n (p12:sp11 ph2:r):f1\n 4u\n d12 pl1:f1\n\n p2 ph3\n\n 4u\n p16:gp1\n d16 \n TAU\n p16:gp2\n d16 pl0:f1\n (p12:sp11 ph4:r):f1\n 4u\n d12 pl1:f1\n\n p2 ph5\n\n 4u\n p16:gp2\n d16\n\n go=2 ph31 cpd2:f2\n 30m do:f2 mc #0 to 2 F0(zd)\n 4u BLKGRAD\nexit\n\n\nph1=0\nph2= 0 1 0 1 2 3 2 3 0 1 0 1 2 3 2 3\nph3= 2 3 2 3 0 1 0 1 2 3 2 3 0 1 0 1 \nph4= 0 0 1 1 0 0 1 1 2 2 3 3 2 2 3 3 \nph5= 2 2 3 3 2 2 3 3 0 0 1 1 0 0 1 1 \nph31=0 2 2 0 0 2 2 0 0 2 2 0 0 2 2 0\n\n\n;pl0 : 120dB\n;pl1 : f1 channel - power level for pulse (default)\n;sp1 : f1 channel - shaped pulse 180 degree\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p12: f1 channel - 180 degree shaped pulse (Squa100.1000) [2 msec]\n;p16: homospoil\/gradient pulse\n;d1 : relaxation delay; 1-5 * T1\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;NS: 8 * n, total number of scans: NS * TD0\n;DS: 4\n\n\n;use gradient ratio: gp 1 : gp 2\n; 31 : 11\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 11%\n\n;use gradient files:\n;gpnam1: SINE.100\n;gpnam2: SINE.100\n\n\n\n;$Id: zgesgp,v 1.5.6.1 2007\/10\/04 16:52:07 ber Exp $\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'zgesgp_cpd.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"029305fe0201503559ebf4e8be3754f52c0a6431","subject":"2H-decoupled HMQC (tested)","message":"2H-decoupled HMQC (tested)\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"hmqcgpphpr2h.cw","new_file":"hmqcgpphpr2h.cw","new_contents":"; Jun 2013: added option for Ernst angle excitation\n;\n; Apr 2013: modified to use half-dwell first-point delay by default\n;\t Added option for off-res presat\n;\n; Option for first row\n;\n; Removal of 13C equilibrium magnetisation (for methyl TROSY)\n; Addition of clean-up gradient-pair\n; Delays adjusted for zero first-order phase correction\n; With options for 15N decoupling and 90,-180 or 180,-360 phase corr.\n;\n;hmqcphpr\n;avance-version (07\/04\/04)\n;HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;A. Bax, R.H. Griffey & B.L. Hawkins, J. Magn. Reson. 55, 301 (1983)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\"p2=p1*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"in0=inf1\/2\"\n\n# ifndef ONE_D\n\n# ifdef LABEL_CN\n \"p22=p21*2\"\n# ifdef SINGLEDWELL\n \"d0=in0-0.63662*p3-larger(p1,p21)\"\n# else\n \"d0=in0\/2-0.63662*p3-larger(p1,p21)\"\n# endif \/*SINGLEDWELL*\/\n# else\n# ifdef SINGLEDWELL\n \"d0=in0-0.63662*p3-p1\"\n# else\n \"d0=in0\/2-0.63662*p3-p1\"\n# endif \/*SINGLEDWELL*\/\n# endif \/*LABEL_CN*\/\n\n# endif \/*ONE_D*\/\n\n# ifdef ERNST\n \"p0=p1*cnst31\"\n# endif \/*ERNST*\/\n\n\"DELTA1=d2-p16-d16\"\n\"DELTA2=d2-p16-d16-d12-4u-de+0.6366*p1\"\n\n\n1 ze \n d11 LOCKDEC_ON\n 50u LOCKH_ON\n d11 H2_PULSE\n\n d11 pl12:f2\n d11 pl4:f4\n2 d11 do:f2\n\n 4u BLKGRAD\n\n d11 H2_LOCK\n 6m LOCKH_OFF\n\n# ifdef OFFRES_PRESAT\n 30u fq=cnst21(bf hz):f1\n# endif \/*OFFRES_PRESAT*\/\n\n d12 pl9:f1\n d1 cw:f1 ph29\n d13 do:f1\n d12 pl1:f1 pl2:f2\n 30u fq=0:f1\n\n 50u LOCKH_ON\n d12 H2_PULSE\n\n 50u UNBLKGRAD\n (p3 ph1):f2\n d13\n p16:gp1\n d16*2 \n\n# ifdef ERNST\n (p0 ph1):f1\n# else\n (p1 ph1):f1\n# endif \/*ERNST*\/\n\n DELTA1\n p16:gp2\n d16\n\n# ifdef ONE_D\n\n ( center (p3 ph3 2u p3 ph4):f2 (p2 ph2):f1 )\n\n# else\n\n (p23 ph11):f4\t\t;pulse on 4th 2H channel\n 4u cpd4:f4\n\n (p3 ph3):f2\n d0\n\n# ifdef LABEL_CN\n (center (p2 ph2):f1 (p22 ph2):f3 )\n# else\n (p2 ph2):f1\n# endif \/*LABEL_CN*\/\n\n d0\n (p3 ph4):f2\n \n 4u do:f4\n (p23 ph13):f4\t\t;pulse on 4th 2H channel\n\n\n# endif \/*ONE_D*\/\n\n d12 pl12:f2\n p16:gp2\n d16\n 4u BLKGRAD\n DELTA2\n go=2 ph31 cpd2:f2 \n d11 do:f2 mc #0 to 2 F1PH(ip3 & ip29, id0)\n 4u BLKGRAD\n\n d11 H2_LOCK\n d11 LOCKH_OFF\n d11 LOCKDEC_OFF\n\nexit \n \n \nph1=0 \nph2=0 \nph3=0 2\nph4=0 0 2 2\nph11=1\nph13=3\nph29=0\n\n# ifdef FILTERED\nph31=0\n# else\nph31=0 2 2 0\n# endif \/*FILTERED*\/\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl4 : f4 channel - power level for 2H pulse & dec (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p22 : f3 channel - 180 degree high power pulse\n;p23: f4 channel - 90 degree @ pl4 [300 us]\n\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;cpd4: decoupling according to sequence defined by cpdprg4 [waltz16]\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n;pcpd4: f4 channel - 90 degree pulse for decoupling sequence [300 us]\n\n\n;use gradient ratio: gp 1 : gp 2\n; 31 : 7\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 7%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with\n; option -DLABEL_CN (eda: ZGOPTNS)\n;SINGLEDWELL: for initial sampling delay of one dwell-time with \n;\t option -DSINGLEDWELL (eda: ZGOPTNS)\n;OFFRES_PRESAT: for off-resonance presaturation, set cnst21=o1(water)\n;\t option -DOFFRES_PRESAT (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'hmqcgpphpr2h.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"fd2b6b6674999311fc052412f71a7b3dbf89d987","subject":"sfnoesysfhmqcgpph_hch.3d.cw added","message":"sfnoesysfhmqcgpph_hch.3d.cw added\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"sfnoesysfhmqcgpph_hch.3d.cw","new_file":"sfnoesysfhmqcgpph_hch.3d.cw","new_contents":";3D H[N\/M]CMHM SF-NOESY-SFHMQC\n;for amide\/methyl-methyl NOES\n; Rossi 2016 JBNMR\n\n;F1(H) -> F2(C[mq],t1) ---NOE--> F1(H) -> F2(C[mq],t2) -> F1(H,t3)\n;\n;Indirect evolution order is t2, t1 (13Cdir, 13Cnoe)\n;Uses half-dwell first-point delay by default in all indirect dims\n;Option for off-res presat\n;Options for 2D planes in each 13C dim\n; (set both to get 1D or 2D HH plane with no 13C phase evolution)\n;Removal of 13C equilibrium magnetisation\n;Delays adjusted for zero first-order phase correction in acqusition dim\n\n\n;$CLASS=HighRes\n;$DIM=4D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\n#include \n#include \n#include \n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=45m\"\n\"d12=20u\"\n\"d13=4u\"\n\n;------------options for first (in transfer pathway) 1H (F1)\n\"d0=3u\"\n\"in0=inf1\"\n\n;------------options for second (in transfer pathway) 13C (F2)\n\"d10=in10\/2-p3*4\/3.1415\"\n\"in10=inf2\"\n\n\n\"spoff13=bf1*(cnst19\/1000000)-o1\" ; H[N] fd (p29)\n\"spoff14=bf1*(cnst19\/1000000)-o1\" ; H[N] 180 (p30)\n\"spoff15=bf1*(cnst19\/1000000)-o1\" ; H[N] fb (p29)\n\"spoal13=1\"\n\"spoal14=0.5\"\n\"spoal15=0\"\n\n\"spoff23=bf1*(cnst20\/1000000)-o1\" ; H[M] fd (p39)\n\"spoff24=bf1*(cnst20\/1000000)-o1\" ; H[M] 180 (p40)\n\"spoal23=1\"\n\"spoal24=0.5\"\n\n\"TAU=d8-p16*2-d16*2-p3-14u\"\n\n\n\"DELTA1=d2-p16-d16\"\n\"DELTA2=p39*cnst23-4u-de\"\n\"acqt0=de\"\n\naqseq 321\t; for info only\n\n\n1 ze\n d11 pl12:f2 pl16:f3\n2 d11 do:f2 do:f3\n 4u BLKGRAD\n\n d1 \n 50u UNBLKGRAD\n p16:gp1\n d16\n\n;-------------------------start 1H evolution\n\n 20u pl16:f3\n 4u cpd3:f3 ; 15N cpd\n (p29:sp13 ph11):f1\n d0\n (p30:sp14 ph13):f1\n 3u\n (p29:sp15 ph14):f1\n 4u do:f3\n\n ; purge residual magnetisation\n p16:gp1\n d16 pl2:f2\n (p3 ph1):f2\n 10u\n p16:gp1*0.71\n d16\n\n\n TAU\n\n\n;------------------------start second 13C HMQC element\n (p39:sp23 ph1):f1\n p16:gp2\n d16\n (center (p40:sp24 ph2):f1 (DELTA1 p3 ph12 d10 p3 ph15 DELTA1):f2 )\n DELTA2\n p16:gp2\n d16 pl12:f2\n 4u BLKGRAD\n go=2 ph31 cpd2:f2\n\n d11 do:f2 mc #0 to 2\n\tF2PH(ip15, id10)\n\tF1PH(rp15 & rd10 & ip14, id0)\n\n 4u BLKGRAD\n\nexit\n\n\nph1= 0\nph2= 1\nph11=0 2\nph12=0 0 2 2\nph13=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3\nph14=0\nph15=0\nph31=0 2 2 0 2 0 0 2\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;pl16: f3 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p29: f1 channel - 90 degree shaped pulse for excitation (amide)\n; Pc9_4_90.1000 (90o) (2657 us at 700 MHz)\n;p30: f1 channel - 180 degree shaped pulse for refocussing (amide)\n; Reburp.1000 (1943 us at 700 MHz)\n;p39: f1 channel - 120 degree shaped pulse for excitation (methyl)\n; Pc9_4_120.1000 (120o) (1598 us at 700 MHz)\n;p40: f1 channel - 180 degree shaped pulse for refocussing (methyl)\n; Reburp.1000 (1259 us at 700 MHz)\n;sp13: f1 channel - shaped pulse 90 degree (amide)\n; (Pc9_4_90.1000 )\n;sp14: f1 channel - shaped pulse 180 degree (Reburp.1000) (amide)\n;sp23: f1 channel - shaped pulse 120 degree (methyl)\n; (Pc9_4_120.1000 )\n;sp24: f1 channel - shaped pulse 180 degree (Reburp.1000) (methyl)\n;sp25: f1 channel - shaped pulse 120 degree (methyl)\n; (Pc9_4_120.1000 )\n;cnst19: H(N) chemical shift (offset, in ppm) [8.2 ppm]\n;cnst20: H(methyl) chemical shift (offset, in ppm) [0.7 ppm]\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n\n;p16: homospoil\/gradient pulse [1 msec]\n;p22: f3 channel - 180 degree high power pulse\n;p28: f1 channel - trim pulse [1 msec]\n;d0 : incremented delay (4D)\n;d10: incremented delay (4D)\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d8 : mixing time\n;d11: delay for disk I\/O [45 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;cnst2: = J(CH)\n;inf1: 1\/SW(H)\n;inf2: 1\/SW(C) = DW(C)\n;in0: 1\/(SW(H)) = DW(C)\n;in10: 1\/(2 * SW(C)) = 0.5 * DW(C)\n;NS: 8 * n\n;DS: 16\n;td1: number of experiments in F1\n;td2: number of experiments in F2\n;FnMODE: States-TPPI (or States) in F1\n;FnMODE: States-TPPI (or States) in F2\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n;cpd3: decoupling according to sequence defined by cpdprg2\n;pcpd3: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz1: 31%\n;gpz2: 29%\n;gpz3: 23%\n;gpz4: 13%\n;gpz5: 43%\n;gpz6: 19%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SINE.50\n;gpnam3: SINE.100\n;gpnam4: SINE.100\n;gpnam5: SINE.50\n;gpnam6: SINE.100\n\n ;preprocessor-flags-start\n;LABEL_CN: for 15N decoupling during indirect 13C evolution periods\n;OFFRES_PRESAT: for off-resonance presaturation, set cnst21=o1(water)\n;NOE_SAT: for water saturation during NOE mixing time\n;F2_plane: for zero 13C phase evolution in F3\n;F3_plane: for zero 13C phase evolution in F2\n;F2_SINGLEDWELL: for single-dwell first-point delay in F2\n;F3_SINGLEDWELL: for single-dwell first-point delay in F3\n;TRIMPULSE: to apply trim-pulses in second 13C HMQC element, set p28\n;NUS: for non-uniform sampling (Topspin 3)\n ;preprocessor-flags-end\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'sfnoesysfhmqcgpph_hch.3d.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"9717397a00501e5411dcf7003f2ebd7948771288","subject":"sfhmqcgpphpr_MQT2.cw added - not working properly","message":"sfhmqcgpphpr_MQT2.cw added - not working properly\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"sfhmqcgpphpr_MQT2.cw","new_file":"sfhmqcgpphpr_MQT2.cw","new_contents":"; SOFAST-HMQC for measurement of methyl MQ relaxation\n; using purge element to suppress outer lines\n;\n; Removal of 13C equilibrium magnetisation (for methyl TROSY)\n; Addition of clean-up gradient-pair\n; Delays adjusted for zero first-order phase correction\n\n\n#include \n#include \n#include \n\ndefine delay XI1\ndefine delay XI2\ndefine delay vdMin\n\n\"p2=p1*2\"\n\"p4=p3*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"TAU=d1-d11-4u-d12-50u-p3-d13-p16-d16\"\n\"DELTA1=d2-p39*cnst39-p3\"\n\"XI1=d2\/4-p17-d17-0.5*p40\"\n\"XI2=d2\/4-p17-d17-p3-0.5*p40\"\n\"DELTA2=d2-d12-4u-p40*0.5\"\n\"vdMin=larger(4*p19+4*d17,2*d0+2*p40)+4*p3\"\n\n\"spoff23=bf1*(cnst19\/1000000)-o1\"\n\"spoff24=bf1*(cnst19\/1000000)-o1\"\n\n\"in0=inf2\"\n\"d0=in0\/2\"\n\n\"acqt0=0\"\nbaseopt_echo\naqseq 312\n\n\n1 ze \n vdMin\n d11 pl12:f2\n2 d11 do:f2\n 4u BLKGRAD\n\n\n ; recycle delay - calculate new delays for relaxation in this time\n TAU\n \"d20=vd\/4-p3-p19-d17\"\n \"d21=vd\/4-p3\"\n \"d22=vd\/4-p3+d0*0.5-0.5*p40\"\n \"d23=vd\/4-p3-p40*0.5\"\n\n d12 pl1:f1 pl2:f2\n 50u UNBLKGRAD\n\n ; crush eq'm 13C magnetisation\n (p3 ph1):f2 \n d13\n p16:gp0\n d16\n\n (p39:sp23 ph1):f1\n ;\"DELTA1=d2-p39*cnst39-p3\"\n DELTA1\n\n (p3 ph11):f2\n\n ;begin purge element\n ;\"XI1=d2\/4-p17-d17-0.5*p40\"\n XI1\n p17:gp1\n d17\n (center (p40:sp24 ph1):f1 (p4 ph1):f2 )\n p17:gp1\n d17\n ;\"XI2=d2\/4-p17-d17-p3-0.5*p40\"\n XI2\n (p3 ph12):f2\n\n ;begin relaxation\/t1 evolution\n ;\"d20=vd\/4-p3-p19-d17\"\n d20\n p19:gp2\n d17\n (p4 ph1):f2\n ;\"d21=vd\/4-p3\"\n ;\"d22=vd\/4-p3+d0*0.5-0.5*p40\"\n (lalign (d22 p40:sp24 ph1):f1 (d21 d0 d20):f3 )\n p19:gp2\n d17\n (p4 ph1):f2\n ;\"d23=vd\/4-p3-p40*0.5\"\n d23\n (p40:sp24 ph13):f1 (p3 ph14):f2\n\n ;back-transfer\n ;\"DELTA2=d2-d12-4u-p40*0.5\"\n DELTA2\n d12 pl12:f2\n 4u BLKGRAD\n\n go=2 ph31 cpd2:f2 \n d11 do:f2 mc #0 to 2\n F1QF(ivd)\n F2PH(ip14, id0)\n 4u BLKGRAD\nexit \n \n\nph1= 0 \nph11=0 2\nph12=1 1 3 3\nph13=0 0 0 0 2 2 2 2\nph14=0\nph29=0\nph31=0 2\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;sp23: f1 channel - shaped pulse 120 degree\n; (Pc9_4_120.1000 or Q5.1000)\n;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p4 : f2 channel - 180 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p17: gradient pulse [300 usec]\n;p19: gradient pulse [200 usec]\n;p22 : f3 channel - 180 degree high power pulse\n;p39: f1 channel - 120 degree shaped pulse for excitation\n; Pc9_4_120.1000 (120o) (3.0ms at 600.13 MHz)\n;p40: f1 channel - 180 degree shaped pulse for refocussing\n; Rsnob.1000 (1.0ms at 600.13 MHz)\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery [200 usec]\n;d17: short delay for gradient recovery [100 usec]\n;cnst2: = J(CH)\n;cnst21: frequency in Hz for off-res presat\n;cnst19: H(N) chemical shift (offset, in ppm)\n;cnst39: compensation of chemical shift evolution during p39\n; Pc9_4_120.1000: 0.529\n; Q5.1000: -0.07\n;nd1: 1\n;NS: 8 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz0: -40%\n;gpz1: 31%\n;gpz2: 11%\n\n;use gradient files:\n;gpnam0: SMSQ10.100\n;gpnam1: SMSQ10.32\n;gpnam2: SINE.20\n\n ;preprocessor-flags-start\n;OFFRES_PRESAT: for off-resonance presaturation, set cnst21=o1(water)\n;\t option -DOFFRES_PRESAT (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'sfhmqcgpphpr_MQT2.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"20a963929bfe65485d7c3a7107c0f76fa3c0b63f","subject":"adding 13C diffusion stebphmqcgpphpr2.2d.2.jk","message":"adding 13C diffusion stebphmqcgpphpr2.2d.2.jk\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"stebphmqcgpphpr2.2d.2.cw","new_file":"stebphmqcgpphpr2.2d.2.cw","new_contents":"; Changed coding to minimise phase evolution during 13C transverse period (16\/9\/11)\n;\n; pseudo-2D (indirect diffusion dimension, no carbon frequency dimension)\n; With water saturation during diffusion delay\n;\n; With proton stimulated gradient-echo prior to HMQC\n; Lit. Protein Engineering, Design & Selection, 24, 99-103 (2011)\n;\n; Removal of 13C equilibrium magnetisation (for methyl TROSY)\n; Addition of clean-up gradient-pair\n; Delays adjusted for zero first-order phase correction\n; With options for 15N decoupling and 90,-180 or 180,-360 phase corr.\n;\n;hmqcphpr\n;avance-version (07\/04\/04)\n;HMQC\n;2D H-1\/X correlation via heteronuclear zero and double quantum\n; coherence\n;phase sensitive\n;with decoupling during acquisition\n;\n;A. Bax, R.H. Griffey & B.L. Hawkins, J. Magn. Reson. 55, 301 (1983)\n;\n;$CLASS=HighRes\n;$DIM=2D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n;prosol relations=\nprosol relations=\n\n#include \n#include \n#include \n\ndefine list diff=\n\n\"p2=p1*2\"\n\"d2=1s\/(cnst2*2)\"\n\"d11=30m\"\n\"d12=20u\"\n\"d13=4u\"\n\n\"d0=3u\"\n\n\"DELTA1=d2-p16-d16\"\n\"DELTA2=d2-p16-d16-d12-4u-0.6366*p1-de\"\n\"DELTA3=d20-2*p30-p19-3*d16-p2-2*p1-d12-d13\"\n\"acqt0=de\"\n\n1 ze \n2 d11 do:f2\n 4u BLKGRAD\n3 d12 pl9:f1\n d1 cw:f1 ph29\n d13 do:f1\n d12 pl1:f1 pl2:f2\n 4u UNBLKGRAD\n (p3 ph1):f2\n d13\n p16:gp1\n d16 \n;----------- STE element -------------\n p1 ph1\n p30:gp6*diff\n d16\n p2 ph5\n p30:gp6*-1*diff\n d16\n p1 ph1\n p19:gp4\n d16 pl9:f1\n DELTA3 cw:f1 ph29\n d13 do:f1\n d12 pl1:f1\n p1 ph2\n p30:gp6*diff\n d16\n p2 ph6\n p30:gp6*-1*diff\n d16\n;--------------- HMQC ---------------- \n\n DELTA1\n p16:gp2\n d16\n\n ( center (p3 ph3 d0 p3 ph4):f2 (p2 ph1):f1 )\n\n d12 pl12:f2\n p16:gp2\n d16\n 4u BLKGRAD\n DELTA2\n go=2 ph31 cpd2:f2 \n d11 do:f2 mc #0 to 2 \n\tF1QF(igrad diff)\n 4u BLKGRAD\nexit \n \n \nph1= 0 \nph2= 2 \nph3= 0 2\nph4= 0 0 2 2 \nph5= 0 0 0 0 2 2 2 2\nph6= 0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph29=0\nph31=0 2 2 0\n\n\n;pl1 : f1 channel - power level for pulse (default)\n;pl2 : f2 channel - power level for pulse (default)\n;pl9 : f1 channel - power level for presaturation\n;pl12: f2 channel - power level for CPD\/BB decoupling\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p3 : f2 channel - 90 degree high power pulse\n;p16: homospoil\/gradient pulse\n;p19: gradient pulse 2 (spoil gradient)\n;p30: gradient pulse (little DELTA * 0.5)\n;d0 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d2 : 1\/(2J)CH\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d13: short delay [4 usec]\n;d16: delay for homospoil\/gradient recovery\n;d20: diffusion time (big DELTA)\n;cnst2: = J(CH)\n;inf1: 1\/SW(X) = 2 * DW(X)\n;in0: 1\/(2 * SW(X)) = DW(X)\n;nd0: 2\n;NS: 16 * n\n;DS: 16\n;td1: number of experiments\n;FnMODE: States-TPPI, TPPI, States or QSEQ\n;cpd2: decoupling according to sequence defined by cpdprg2\n;pcpd2: f2 channel - 90 degree pulse for decoupling sequence\n\n;use gradient ratio: gp 1 : gp 2 : gp6 : gp4\n; -17.13: -13.17: var :-15.37 \n\n\n;for z-only gradients:\n;gpz1: -17.13%\n;gpz2: -13.17%\n;gpz4: -15.37%\n;gpz6: 100%\n\n;use gradient files:\n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam6: SMSQ10.100\n\n\n ;preprocessor-flags-start\n;LABEL_CN: for C-13 and N-15 labeled samples start experiment with\n; option -DLABEL_CN (eda: ZGOPTNS)\n;HALFDWELL: for initial sampling delay of half a dwell-time with \n;\t option -DHALFDWELL (eda: ZGOPTNS)\n ;preprocessor-flags-end\n\n\n;$Id: hmqcphpr,v 1.4 2007\/04\/11 13:34:30 ber Exp $\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'stebphmqcgpphpr2.2d.2.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"90faeff50ea29c014619bbcb5419d2c42ceeaed1","subject":"New file added to the inc directory (valeri)","message":"New file added to the inc directory (valeri)\n\n\ngit-svn-id: acec3fd5b7ea1eb9e79d6329d318e8118ee2e14f@9648 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TQtWidget.h<\/header>\n \n -1<\/width>\n -1<\/height>\n <\/sizehint>\n 0<\/container>\n \n 5<\/hordata>\n 5<\/verdata>\n <\/sizepolicy>\n \n 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<\/pixmap>\n CanvasPainted()<\/signal>\n Saved(bool)<\/signal>\n cd(int)<\/slot>\n Disconnect()<\/slot>\n cd()<\/slot>\n Refresh()<\/slot>\n slot()<\/slot>\n Save(const char *fileName) const<\/slot>\n Save(QString&fileName) const<\/slot>\n Save(QString&fileName, const char*format, int quality) const<\/slot>\n Save(const char *fileName, const char*format, int quality) const<\/slot>\n <\/customwidget>\n<\/customwidgets>\n<\/CW>\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'qt\/inc\/TQtWidget.cw' did not match any file(s) known to git\n","license":"lgpl-2.1","lang":"Redcode"} {"commit":"c658c5c110eafcae786deec8059c04baf103eef1","subject":"adding noesyhsqcfpf3gpphwg.cw","message":"adding noesyhsqcfpf3gpphwg.cw\n","repos":"chriswaudby\/pp,chriswaudby\/pp,chriswaudby\/pp","old_file":"noesyhsqcfpf3gpphwg.cw","new_file":"noesyhsqcfpf3gpphwg.cw","new_contents":";NOESY-15N HSQC (derived from hsqcfpf3gpphwg.3.2.jk)\n;For 15N-labelled samples only (no 13C decoupling)\n;With water flipback\n;\n;$CLASS=HighRes\n;$DIM=3D\n;$TYPE=\n;$SUBTYPE=\n;$COMMENT=\n\n\nprosol relations=\n\n \n#include \n#include \n#include \n\n\n\"p2=p1*2\"\n\"p22=p21*2\"\n\"d11=30m\"\n\"d12=20u\"\n;\"d13=4u\"\n\"d26=1s\/(cnst4*4)\"\n\n\n\"in0=inf1\"\n\"in10=inf2\/4\"\n\n\"DELTA1=d26-p16-d16-4u\"\n\"DELTA2=d26-p19-d16-p11-d12-4u\"\n\"DELTA3=d26-p19-d16-p11-d12-8u-de+0.63662*p1\"\n\n\"TAU=d8-p16-d16-p11-20u\"\n\n\n# ifdef H_SINGLEDWELL\n \"d0=in0-1.27324*p1\"\n# else\n \"d0=in0\/2-1.27324*p1\"\n# endif \/*H_SINGLEDWELL*\/\n\n# ifdef N_SINGLEDWELL\n \"d10=in10-0.5*(10u+p1+0.63662*p21)\"\n# else\n \"d10=in10\/2-0.5*(10u+p1+0.63662*p21)\"\n# endif \/*N_SINGLEDWELL*\/\n\n\naqseq 321\n\n\n1 ze \n d11 pl16:f3\n2 d11 do:f3\n\n d1\n\n3 d12 pl1:f1 pl3:f3\n 50u UNBLKGRAD\n\n (p21 ph1):f3\n 4u\n p16:gp1\n d16\n (p21 ph2):f3\n 4u\n p16:gp1*0.7\n d16*2\n\n# ifndef NH_PLANE\n\n 10u pl0:f1\n (p11:sp1 ph20:r):f1\t\t; flipdown(-x\/x), z -> y\/-y\n 10u pl1:f1\n\n if \"d0+2*p1 < p22\"\n {\n (p1 ph10 d0 p1 ph11):f1\n }\n else\n {\n (center (p1 ph10 d0 p1 ph11):f1 (p22 ph5):f3 )\n }\n\n 10u pl0:f1\n (p11:sp11 ph21:r):f1\t; flipback(-x\/x), -y\/y -> z\n 10u pl1:f1\n \n TAU\n\n p16:gp2\n d16\n\n# endif \/*NH_PLANE*\/\n \n (p1 ph1)\n 4u\n p16:gp3\n d16\n DELTA1\n (center (p2 ph2) (p22 ph6):f3 )\n DELTA1\n 4u\n p16:gp3\n d16\n (p1 ph2) \n\n 4u pl0:f1\n (p11:sp1 ph8:r):f1\t; flipdown(x), -y -> -z\n 4u\n p16:gp4\n d16 pl1:f1\n\n# ifdef HH_PLANE\n\n (p21 ph3):f3\n 2u\n (p21 ph4):f3\n 2u\n (p2 ph5):f1\n\n# else\n\n (p21 ph3):f3\n 2u\n d10 gron0\n d10 gron0*-1\n 8u groff\n (p2 ph5):f1\n 2u\n d10 gron0\n d10 gron0*-1\n 8u groff\n (p21 ph4):f3\n\n# endif \/*HH_PLANE*\/\n\n 4u\n p16:gp6\n d16 pl0:f1\n (p11:sp1 ph7:r):f1\t; flipdown(-x), z -> y\n 4u\n 4u pl1:f1\n\n (p1 ph1)\n 4u\n p19:gp5\n d16 pl0:f1\n DELTA2\n (p11:sp1 ph7:r):f1\t; flipdown(-x), z -> y\n d12 pl1:f1\n (center (p2 ph1) (p22 ph1):f3 )\n d12 pl0:f1\n (p11:sp11 ph9:r):f1\t; flipback(-x), -y -> z\n 4u\n p19:gp5\n d16 pl16:f3\n DELTA3\n 4u BLKGRAD\n\n go=2 ph31 cpd3:f3\n d11 do:f3 mc #0 to 2 \n\tF1PH(rp3 & rp6 & rd10 & ip11 & ip21, id0)\n\tF2PH(ip3 & ip6, id10)\nexit \n \n\nph1=0\nph2=1\nph6=0\nph7=2\nph8=0\nph9=2\n\n# ifndef NH_PLANE\n\nph3=0 2\nph4=0 0 0 0 2 2 2 2\nph5=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2\nph10=0 0 2 2\nph11=0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\n 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2\nph20=2 2 0 0\nph21=2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2\n 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\nph31=0 2 2 0 2 0 0 2 0 2 2 0 2 0 0 2\n 2 0 0 2 0 2 2 0 2 0 0 2 0 2 2 0\n\n# else\n\nph3=0 2\nph4=0 0 2 2\nph5=0 0 0 0 2 2 2 2\nph31=0 2 2 0\n\n# endif \/*NH_PLANE*\/\n\n\n;pl0 : 120dB\n;pl1 : f1 channel - power level for pulse (default)\n;pl3 : f3 channel - power level for pulse (default)\n;pl16: f3 channel - power level for CPD\/BB decoupling\n;sp1: f1 channel - shaped pulse 90 degree (flip-down)\n;sp11: f1 channel - shaped pulse 90 degree (flip-back)\n;p1 : f1 channel - 90 degree high power pulse\n;p2 : f1 channel - 180 degree high power pulse\n;p11: f1 channel - 90 degree shaped pulse\n;p16: homospoil\/gradient pulse\n;p19: second homospoil\/gradient pulse\n;p21: f3 channel - 90 degree high power pulse\n;p22: f3 channel - 180 degree high power pulse\n;d10 : incremented delay (2D) [3 usec]\n;d1 : relaxation delay; 1-5 * T1\n;d8 : mixing time\n;d11: delay for disk I\/O [30 msec]\n;d12: delay for power switching [20 usec]\n;d16: delay for homospoil\/gradient recovery\n;d26 : 1\/(4J)NH\n;cnst4: = J(NH)\n;inf1: 1\/SW(H) = 4 * DW(H)\n;inf2: 1\/SW(N) = 4 * DW(N)\n;in0: 1\/(2 * SW(H)) = DW(H)\n;in10: 1\/(2 * SW(N)) = DW(N)\n;nd0: 4\n;nd10: 4\n;NS: 4 * n\n;DS: 16\n;td1: number of experiments in F1\n;td2: number of experiments in F2\n;FnMODE: States-TPPI, TPPI, States or QSEQ in F1\n;FnMODE: States-TPPI, TPPI, States or QSEQ in F2\n;cpd3: decoupling according to sequence defined by cpdprg3\n;pcpd3: f3 channel - 90 degree pulse for decoupling sequence\n\n\n;for z-only gradients:\n;gpz0: 1-2%\n;gpz1: 47%\n;gpz2: 11%\n;gpz3: 7%\n;gpz4: 17%\n;gpz5: 53%\n;gpz6: 13%\n\n;use gradient files: \n;gpnam1: SMSQ10.100\n;gpnam2: SMSQ10.100\n;gpnam3: SMSQ10.100\n;gpnam4: SMSQ10.100\n;gpnam5: SMSQ10.100\n;gpnam6: SMSQ10.100\n\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'noesyhsqcfpf3gpphwg.cw' did not match any file(s) known to git\n","license":"mit","lang":"Redcode"} {"commit":"84e65b0c26f4358ac47f61d8c4ef0233caf7a2ad","subject":"A Qt Designer custom widgets file to make adding widgets from this directory to .ui files easy.","message":"A Qt Designer custom widgets file to make adding widgets from this directory\nto .ui files easy.\n\nsvn path=\/trunk\/kdenetwork\/kopete\/; revision=333186\n","repos":"Jtalk\/kopete-fork-xep0136,Jtalk\/kopete-fork-xep0136,josh-wambua\/kopete,Jtalk\/kopete-fork-xep0136,Jtalk\/kopete-fork-xep0136,josh-wambua\/kopete,josh-wambua\/kopete,josh-wambua\/kopete,josh-wambua\/kopete,Jtalk\/kopete-fork-xep0136,josh-wambua\/kopete,josh-wambua\/kopete,Jtalk\/kopete-fork-xep0136","old_file":"libkopete\/ui\/widgets.cw","new_file":"libkopete\/ui\/widgets.cw","new_contents":"\n\n \n Kopete::UI::PasswordWidget<\/class>\n
kopetepasswordwidget.h<\/header>\n \n 50<\/width>\n 50<\/height>\n <\/sizehint>\n 0<\/container>\n \n 1<\/hordata>\n 0<\/verdata>\n <\/sizepolicy>\n \n 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<\/data>\n <\/pixmap>\n changed()<\/signal>\n <\/customwidget>\n<\/customwidgets>\n<\/CW>\n","old_contents":"","returncode":1,"stderr":"error: pathspec 'libkopete\/ui\/widgets.cw' did not match any file(s) known to git\n","license":"lgpl-2.1","lang":"Redcode"}