/usr/share/pyshared/ase/io/plt.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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 | import numpy as np
from ase.atoms import Atoms
def write_plt(filename, atoms, data):
if isinstance(atoms, Atoms):
cell = atoms.get_cell()
else:
cell = np.asarray(atoms, float)
if cell.ndim == 2:
c = cell.copy()
cell = c.diagonal()
c.flat[::4] = 0.0
if c.any():
raise ValueError('Unit cell must be orthorhombic!')
f = open(filename, 'w')
np.array([3, 4], np.int32).tofile(f)
dims = np.array(data.shape, np.int32)
dims[::-1].tofile(f)
for n, L in zip(dims[::-1], cell[::-1]):
if n % 2 == 0:
d = L / n
np.array([0.0, L - d], np.float32).tofile(f)
else:
d = L / (n + 1)
np.array([d, L - d], np.float32).tofile(f)
if data.dtype == complex:
data = np.abs(data)
data.astype(np.float32).T.tofile(f)
f.close()
def read_plt(fileobj):
if isinstance(fileobj, str):
fileobj = open(fileobj, 'rb')
# dummy numbers
np.fromfile(fileobj, dtype=np.int32, count=2)
# read dimensions
dims = np.fromfile(fileobj, dtype=np.int32, count=3)
size = dims[0] * dims[1] * dims[2]
# read cell
cell = np.zeros((3,3), np.float32)
for c in range(3):
beg, Lmd = np.fromfile(fileobj, dtype=np.float32, count=2)
n = dims[c]
if n % 2 == 0:
cell[2 - c, 2 - c] = Lmd / (1 - 1. / n)
else:
cell[2 - c, 2 - c] = Lmd / (1 - 1. / (n + 1))
# read data
data = np.fromfile(fileobj, dtype=np.float32)
return data.reshape(dims).T, cell
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