/usr/share/pyshared/ase/io/findsym.py is in python-ase 3.6.0.2515-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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 | from ase.atoms import Atoms
from ase.parallel import paropen
def write_findsym(fileobj, images):
if isinstance(fileobj, str):
fileobj = paropen(fileobj, 'w')
if not isinstance(images, (list, tuple)):
images = [images]
symbols = images[0].get_chemical_symbols()
natoms = len(symbols)
for atoms in images:
formula = atoms.get_chemical_symbols(True)
accuracy = 1.0e-4
# Write Comment
fileobj.write('%s\n' % formula)
fileobj.write('%f accuracy\n' % accuracy)
fileobj.write('1 vectors in cartesian coordinates\n')
# Write cartesian coordinates of vectors
for x, y, z in atoms.cell:
fileobj.write('%22.15f %22.15f %22.15f\n' % (x, y, z))
fileobj.write('1 no known centering\n')
fileobj.write('1 0 0 \n')
fileobj.write('0 1 0 \n')
fileobj.write('0 0 1 \n')
fileobj.write('%d\n' % natoms)
numbers = atoms.get_atomic_numbers()
for n in numbers:
fileobj.write('%d ' % (n))
fileobj.write('\n')
for x, y, z in atoms.get_positions():
fileobj.write('%22.15f %22.15f %22.15f\n' % (x, y, z))
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