/usr/share/pyshared/ase/io/xyz.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 | from ase.atoms import Atoms
from ase.parallel import paropen
def read_xyz(fileobj, index=-1):
if isinstance(fileobj, str):
fileobj = open(fileobj)
lines = fileobj.readlines()
L1 = lines[0].split()
if len(L1) == 1:
del lines[:2]
natoms = int(L1[0])
else:
natoms = len(lines)
images = []
while len(lines) >= natoms:
positions = []
symbols = []
for line in lines[:natoms]:
symbol, x, y, z = line.split()[:4]
symbol = symbol.lower().capitalize()
symbols.append(symbol)
positions.append([float(x), float(y), float(z)])
images.append(Atoms(symbols=symbols, positions=positions))
del lines[:natoms + 2]
return images[index]
def write_xyz(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:
fileobj.write('%d\n\n' % natoms)
for s, (x, y, z) in zip(symbols, atoms.get_positions()):
fileobj.write('%-2s %22.15f %22.15f %22.15f\n' % (s, x, y, z))
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