Python XYZ Exemples

Exemple #1

Fichier : jagout2xyz.py Projet : neffmallon/pistol

#!/usr/bin/env python
"""\
 Convert Jaguar output to XMol XYZ format.

Copyright (c) 2003 Richard P. Muller ([email protected]). All rights
reserved. See the LICENSE file for licensing details.
"""

import sys,re
from Pistol import Jaguar,XYZ

for filename in sys.argv[1:]: 
    geos = Jaguar.read_output(filename)
    XYZ.write(filename.replace('.out','.xyz'),geos)

Exemple #2

Fichier : molrender.py Projet : neffmallon/pistol

def read_all_xyz(filename):
    frames = XYZ.read(filename)
    for i in range(len(frames)):
        frames[i] = center(frames[i])
    return frames