def test_invalid_angles(self):
box = [5.0, 5.0, 5.0, -20.0, 90.0, 90.0]
with pytest.raises(ValueError, match=r"All box lengths and angles"):
box_matrix = convert_to_boxmatrix(box)
box = [5.0, 5.0, 5.0, 182.0, 90.0, 90.0]
with pytest.raises(ValueError, match=r"All box angles"):
box_matrix = convert_to_boxmatrix(box)
def test_triclinic(self):
box = [10.0, 10.0, 10.0, 30.0, 75.0, 80.0]
box_matrix = convert_to_boxmatrix(box)
assert box_matrix[0][0] == 10.0
assert box_matrix[0][1] == 0.0
assert box_matrix[0][2] == 0.0
assert box_matrix[1][2] == 0.0
assert np.isclose(box_matrix[1][1], 9.848078)
assert np.isclose(box_matrix[2][2], 4.877255)
assert np.isclose(box_matrix[1][0], 1.736482)
assert np.isclose(box_matrix[2][0], 2.588191)
assert np.isclose(box_matrix[2][1], 8.337484)
def test_rectangular(self):
box = [5.0, 10.0, 15.0, 90.0, 90.0, 90.0]
box_matrix = convert_to_boxmatrix(box)
assert box_matrix[0][0] == 5.0
assert box_matrix[1][1] == 10.0
assert box_matrix[2][2] == 15.0
assert box_matrix[0][1] == 0.0
assert box_matrix[0][2] == 0.0
assert box_matrix[1][0] == 0.0
assert box_matrix[1][2] == 0.0
assert box_matrix[2][0] == 0.0
assert box_matrix[2][1] == 0.0
def test_cubic(self):
box = [5.0, 5.0, 5.0, 90.0, 90.0, 90.0]
box_matrix = convert_to_boxmatrix(box)
assert box_matrix[0][0] == 5.0
assert box_matrix[1][1] == 5.0
assert box_matrix[2][2] == 5.0
assert box_matrix[0][1] == 0.0
assert box_matrix[0][2] == 0.0
assert box_matrix[1][0] == 0.0
assert box_matrix[1][2] == 0.0
assert box_matrix[2][0] == 0.0
assert box_matrix[2][1] == 0.0
def test_invalid_shape(self):
box = [10.0, 5.0, 5.0]
with pytest.raises(ValueError, match=r"Input must be provided as"):
box_matrix = convert_to_boxmatrix(box)
def test_invalid_triclinic(self):
box = [10.0, 10.0, 10.0, 60.0, 5.0, 90.0]
with pytest.raises(ValueError, match=r"Illegal box"):
box_matrix = convert_to_boxmatrix(box)