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# fmt: off
import numpy as np
import pytest
from ase.cell import Cell
testcellpar = (2, 3, 4, 50, 60, 70)
@pytest.fixture()
def cell():
return Cell.new(testcellpar)
def test_lengths_angles(cell):
assert cell.cellpar() == pytest.approx(testcellpar)
assert cell.lengths() == pytest.approx(testcellpar[:3])
assert cell.angles() == pytest.approx(testcellpar[3:])
def test_new():
assert np.array_equal(Cell.new(), np.zeros((3, 3)))
assert np.array_equal(Cell.new([1, 2, 3]), np.diag([1, 2, 3]))
assert Cell.new(testcellpar).cellpar() == pytest.approx(testcellpar)
arr = np.arange(9).reshape(3, 3)
assert np.array_equal(Cell.new(arr), arr)
with pytest.raises(ValueError):
Cell.new([1, 2, 3, 4])
def test_handedness(cell):
assert cell.handedness == 1
cell[0] *= -1
assert cell.handedness == -1
cell[0] = 0
assert cell.handedness == 0
@pytest.fixture()
def randcell():
rng = np.random.RandomState(42)
return Cell(rng.random((3, 3)))
def test_normal(randcell):
normals = randcell.normals()
for i in range(3):
normal = randcell.normal(i)
assert normal == pytest.approx(normals[i])
for j in range(3):
if i == j:
ref = np.cross(randcell[j - 2], randcell[j - 1])
assert normal == pytest.approx(ref)
else:
assert abs(randcell[j] @ normal) < 1e-14
def test_area(randcell):
areas = randcell.areas()
for i in range(3):
area = randcell.area(i)
assert area == pytest.approx(areas[i])
randcell[i - 2] @ randcell[i - 1]
@pytest.mark.parametrize(
'zeromask',
[[], [1], [0, 2], [0, 1, 2]],
ids=lambda mask: f'dim={3 - len(mask)}'
)
def test_reciprocal_ndim(randcell, zeromask):
randcell[zeromask] = 0
ndim = 3 - len(zeromask)
assert randcell.rank == ndim
reciprocal = randcell.reciprocal()
assert reciprocal.rank == ndim
ref = np.identity(3)
ref[zeromask] = 0
assert reciprocal @ randcell.T == pytest.approx(ref)
def test_total_area(randcell):
lengths = randcell.lengths()
sin_angles = np.sin(np.radians(randcell.angles()))
areas = randcell.areas()
for i in range(3):
area = lengths[i - 2] * lengths[i - 1] * sin_angles[i]
assert area == pytest.approx(areas[i])
def test_cell_edit_via_view():
cell = Cell(np.arange(9).reshape(3, 3))
# np.reshape() is a no-op so it should not copy by default:
arr = np.reshape(cell, (3, 3))
arr[-1] = 42
assert cell[-1, -1] == 42
# np.array() should copy, so edit will not be inplace:
cell1 = np.array(cell)
cell1[-1, -1] = 64
assert cell[-1, -1] == 42
# This should be in-place:
cell1 = np.array(cell, copy=False)
cell[-1, -1] = 64
assert cell[-1, -1] == 64
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