def qhist2atoms(fname):
results = read_hist(fname)
types = results['types']
atoms = results['geo']
for i in range(len(atoms)):
atno,xyz = atoms[i]
x,y,z = toBohr3(xyz) #since hist uses Angstroms, convert to Bohr
print "%5d %5d %15.9f %15.9f %15.9f" % (i+1,types[i],x,y,z)
return
#!/usr/bin/env python """\ qhist2xyz.py - Get the xyz coordinates from the history file and convert to xyz file format. Copyright (c) 2003 Richard P. Muller ([email protected]). All rights reserved. See the LICENSE file for licensing details. """ import sys from Pistol.SeqQuest import read_hist, write_xyz # TO DO: # Consider using Pistol.XYZ VERBOSE = 1 for filename in sys.argv[1:]: if VERBOSE: print "Converting ", filename xyzname = filename.replace("hist", "xyz") results = read_hist(filename) write_xyz(xyzname, results["geos"])
