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def test_permute_axes():
import numpy as np
from numpy.testing import assert_allclose
from ase import Atoms
from ase.geometry import permute_axes
TOL = 1E-10
rng = np.random.RandomState(0)
for i in range(20):
n = 10
atoms = Atoms(numbers=[1] * n,
scaled_positions=rng.uniform(0, 1, (n, 3)),
pbc=rng.randint(0, 2, 3),
cell=rng.uniform(-1, 1, (3, 3)))
permutation = rng.permutation(3)
permuted = permute_axes(atoms, permutation)
invperm = np.argsort(permutation)
original = permute_axes(permuted, invperm)
assert (original.pbc == atoms.pbc).all()
assert_allclose(original.cell, atoms.cell, atol=TOL)
assert_allclose(original.get_positions(), atoms.get_positions(), atol=TOL)
assert_allclose(atoms.get_positions()[:, permutation],
permuted.get_positions(), atol=TOL)
assert_allclose(atoms.cell.volume, permuted.cell.volume, atol=TOL)
assert_allclose(atoms.cell.volume, original.cell.volume, atol=TOL)
assert (permuted.pbc == atoms.pbc[permutation]).all()
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