pKarun/submit_calculations.py
def callWhatif(pdb):
	'''
	Runs Whatif and cleans the pdb file
	'''
	dir_name = os.getcwd()
	source = '%s/whatif.txt'%dir_name
	fd = open(source, 'w')
	fd.writelines(['/home/predrag/whatif/DO_WHATIF.COM <<EOF\n',
		'GETMOL %s\n'%pdb,
		'\n',
		'%DELWAT\n',
		'%DELLIG\n',
		'%CORALL\n',
		'N\n',
		'%MAKMOL\n',
		'\n',
		'pka.%s\n'%pdb,
		'TOT 0\n',
		'\n',
		'STOP\n',
		'Y\n'
		])
	fd.close()
	os.system('source %s > whatif.out'%source)
	new_pdb = 'pka.%s'%pdb,
	return new_pdb

	Runs Whatif and cleans the pdb file
	
Runs Whatif and cleans the pdb file
Runs Whatif and cleans the pdb file
def callWhatif(pdb):
	dir_name = os.getcwd()
	source = '%s/whatif.txt'%dir_name
	fd = open(source, 'w')
	fd.writelines(['/home/predrag/whatif/DO_WHATIF.COM <<EOF\n',
		'GETMOL %s\n'%pdb,
		'\n',
		'%DELWAT\n',
		'%DELLIG\n',
		'%CORALL\n',
		'N\n',
		'%MAKMOL\n',
		'\n',
		'pka.%s\n'%pdb,
		'TOT 0\n',
		'\n',
		'STOP\n',
		'Y\n'
		])
	fd.close()
	os.system('source %s > whatif.out'%source)
	new_pdb = 'pka.%s'%pdb,
	return new_pdb
def callWhatif ( pdb ) : dir_name = os . getcwd ( ) source = '%s/whatif.txt' % dir_name fd = open ( source , 'w' ) fd . writelines ( [ '/home/predrag/whatif/DO_WHATIF.COM <<EOF\n' , 'GETMOL %s\n' % pdb , '\n' , '%DELWAT\n' , '%DELLIG\n' , '%CORALL\n' , 'N\n' , '%MAKMOL\n' , '\n' , 'pka.%s\n' % pdb , 'TOT 0\n' , '\n' , 'STOP\n' , 'Y\n' ] ) fd . close ( ) os . system ( 'source %s > whatif.out' % source ) new_pdb = 'pka.%s' % pdb , return new_pdb
Runs Whatif and cleans the pdb file
Runs Whatif and cleans the pdb file
'''
	Runs Whatif and cleans the pdb file
	'''
pdb