cube2bader

#!/usr/bin/env python

import os
import os.path

import optparse
import tempfile

parser = optparse.OptionParser(usage='%script <cube-filename>')


options, args = parser.parse_args()

if not args:
    raise UserWarning("Expected cube file as first argument.")

cube_filename = args[0]

seed = os.path.splitext(cube_filename)[0]

os.system('bader -vac off {cube_filename}'.format(**locals()))
if os.path.exists('ACF.dat') and os.path.exists('BCF.dat'):
    with open('{seed}.bader'.format(**locals()), 'w') as outfile:
        outfile.write('##########  BADER ATOMIC CHARGES for {seed}\n'.format(**locals()))
        with open('ACF.dat') as infile:
            outfile.write(infile.read())
        outfile.write('\n\n##########  BADER ATOMIC VOLUMES for {seed}\n'.format(**locals()))
        with open('BCF.dat') as infile:
            outfile.write(infile.read())

    os.remove('BCF.dat')
    os.remove('ACF.dat')