def test_wrapped_coordinates():
"""Check that wrapped coordinates are equivalent to Cartesian coordinates
up to lattice translations."""
cell = np.random.rand(3, 3)
positions = np.random.rand(10, 3)
species = ["Al"] * len(positions)
test_struc = Structure(cell, species, positions)
wrap_diff = test_struc.positions - test_struc.wrapped_positions
wrap_rel = test_struc.raw_to_relative(wrap_diff, test_struc.cell_transpose,
test_struc.cell_dot_inverse)
assert np.isclose(
np.round(wrap_rel) - wrap_rel, np.zeros(positions.shape)).all()
def test_raw_to_relative():
""" Test that Cartesian and relative coordinates are equal. """
cell = np.random.rand(3, 3)
noa = 10
positions = np.random.rand(noa, 3)
species = ['Al'] * len(positions)
test_struc = Structure(cell, species, positions)
rel_vals = test_struc.raw_to_relative(test_struc.positions,
test_struc.cell_transpose,
test_struc.cell_dot_inverse)
ind = np.random.randint(0, noa)
assert (np.isclose(positions[ind], rel_vals[ind, 0] * test_struc.vec1 +
rel_vals[ind, 1] * test_struc.vec2 +
rel_vals[ind, 2] * test_struc.vec3).all())
