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