def batchcmpmolfile(flist1, flist2): result = Batchcmpresult() cmplist = relalist.Relalist(read.readxyz(flist1[0])) for file1, file2 in zip(flist1, flist2): result.append(cmpmolfile(file1, file2, cmplist)) return result
def main(): import sys if len(sys.argv) != 3: print "Usage: %s xyzfile prmfile\n" % sys.argv[0] sys.exit(1) from itcc.Molecule import read mol = read.readxyz(sys.argv[1]) molparam(mol, sys.argv[2])