Python readxyz Examples

Example #1

File: cmpmol.py Project: lidaobing/itcc

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

Example #2

File: molparam.py Project: lidaobing/itcc

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])