/usr/share/pyshared/ase/io/bader.py is in python-ase 3.6.0.2515-1.1.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 | import numpy as np
from ase.units import Bohr
def attach_charges(atoms, fileobj='ACF.dat', displacement=1e-4):
"""Attach the charges from the fileobj to the Atoms."""
if isinstance(fileobj, str):
fileobj = open(fileobj)
sep = '---------------'
i = 0 # Counter for the lines
k = 0 # Counter of sep
assume6columns = False
for line in fileobj:
if line[0] == '\n': # check if there is an empty line in the
i -= 1 # head of ACF.dat file
if i == 0:
headings = line
if 'BADER' in headings.split():
j = headings.split().index('BADER')
elif 'CHARGE' in headings.split():
j = headings.split().index('CHARGE')
else:
print 'Can\'t find keyword "BADER" or "CHARGE".' \
+' Assuming the ACF.dat file has 6 columns.'
j = 4
assume6columns = True
if sep in line: # Stop at last seperator line
if k == 1:
break
k += 1
if not i > 1:
pass
else:
words = line.split()
if assume6columns is True:
if len(words) != 6:
raise IOError('Number of columns in ACF file incorrect!\n'
'Check that Bader program version >= 0.25')
atom = atoms[int(words[0]) - 1]
atom.charge = atom.number - float(words[j])
if displacement is not None: # check if the atom positions match
xyz = np.array([float(w) for w in words[1:4]]) * Bohr
assert np.linalg.norm(atom.position - xyz) < displacement
i += 1
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