Ghost/get_dCS.py
def main():
    """Calculate the change in chemical shift due to a full charge on each titratable group"""
    import get_dEF, sys
    method=sys.argv[2] 
    X=get_dEF.map_struct(sys.argv[1])
    X.build_Hs()
    residues=X.PI.residues.keys()
    residues.sort()
    #
    # Get the titratable groups
    #
    titgroups=X.PI.get_titratable_groups()
    titgroups.sort()
    import pKa.pKD_tools
    for titgroup in titgroups:
        titgroup_type=pKa.pKD_tools.get_titgroup_type_from_titgroup(titgroup)
        charge=X.PI.titgroups[titgroup_type]['charge']
        print 'TITRATABLE GROUP',titgroup
        print 'Residue  CS Nitrogen    CS Hydrogen'
        for residue in residues:
            dCS_N=X.get_dCS(residue+':N',titgroup,charge=charge,method=method)
            dCS_H=X.get_dCS(residue+':H',titgroup,charge=charge,method=method)
            print '%8s,    %s,    %s' %(residue,Nonefix(dCS_N),Nonefix(dCS_H))
Calculate the change in chemical shift due to a full charge on each titratable group
Calculate the change in chemical shift due to a full charge on each titratable group
Calculate the change in chemical shift due to a full charge on each titratable group
def main():
    import get_dEF, sys
    method=sys.argv[2] 
    X=get_dEF.map_struct(sys.argv[1])
    X.build_Hs()
    residues=X.PI.residues.keys()
    residues.sort()
     Get the titratable groups
    titgroups=X.PI.get_titratable_groups()
    titgroups.sort()
    import pKa.pKD_tools
    for titgroup in titgroups:
        titgroup_type=pKa.pKD_tools.get_titgroup_type_from_titgroup(titgroup)
        charge=X.PI.titgroups[titgroup_type]['charge']
        print 'TITRATABLE GROUP',titgroup
        print 'Residue  CS Nitrogen    CS Hydrogen'
        for residue in residues:
            dCS_N=X.get_dCS(residue+':N',titgroup,charge=charge,method=method)
            dCS_H=X.get_dCS(residue+':H',titgroup,charge=charge,method=method)
            print '%8s,    %s,    %s' %(residue,Nonefix(dCS_N),Nonefix(dCS_H))
def main ( ) : import get_dEF , sys method = sys . argv [ 2 ] X = get_dEF . map_struct ( sys . argv [ 1 ] ) X . build_Hs ( ) residues = X . PI . residues . keys ( ) residues . sort ( ) titgroups = X . PI . get_titratable_groups ( ) titgroups . sort ( ) import pKa . pKD_tools for titgroup in titgroups : titgroup_type = pKa . pKD_tools . get_titgroup_type_from_titgroup ( titgroup ) charge = X . PI . titgroups [ titgroup_type ] [ 'charge' ] print 'TITRATABLE GROUP' , titgroup print 'Residue  CS Nitrogen    CS Hydrogen' for residue in residues : dCS_N = X . get_dCS ( residue + ':N' , titgroup , charge = charge , method = method ) dCS_H = X . get_dCS ( residue + ':H' , titgroup , charge = charge , method = method ) print '%8s,    %s,    %s' % ( residue , Nonefix ( dCS_N ) , Nonefix ( dCS_H ) )
Calculate the change in chemical shift due to a full charge on each titratable group
Calculate the change in chemical shift due to a full charge on each titratable group
"""Calculate the change in chemical shift due to a full charge on each titratable group""" # # Get the titratable groups #