def test_convert_array_len_3_box(self):
array_box = [1, 2, 3]
box = common.convert_box(array_box)
npt.assert_allclose(box.Lx, 1, rtol=1e-6, err_msg="LxFail")
npt.assert_allclose(box.Ly, 2, rtol=1e-6, err_msg="LyFail")
npt.assert_allclose(box.Lz, 3, rtol=1e-6, err_msg="LzFail")
npt.assert_allclose(box.xy, 0, atol=1e-6, err_msg="TiltXYFail")
npt.assert_allclose(box.xz, 0, atol=1e-6, err_msg="TiltXZFail")
npt.assert_allclose(box.yz, 0, atol=1e-6, err_msg="TiltYZFail")
self.assertTrue(box.dimensions == 3)
def test_convert_dict_box(self):
dict_box = dict(Lx=1, Ly=2, Lz=3, xy=4, xz=5, yz=6)
box = common.convert_box(dict_box)
npt.assert_allclose(box.Lx, 1, rtol=1e-6, err_msg="LxFail")
npt.assert_allclose(box.Ly, 2, rtol=1e-6, err_msg="LyFail")
npt.assert_allclose(box.Lz, 3, rtol=1e-6, err_msg="LzFail")
npt.assert_allclose(box.xy, 4, rtol=1e-6, err_msg="TiltXYFail")
npt.assert_allclose(box.xz, 5, rtol=1e-6, err_msg="TiltXZFail")
npt.assert_allclose(box.yz, 6, rtol=1e-6, err_msg="TiltYZFail")
self.assertTrue(box.dimensions == 3)
def test_convert_tuple_box(self):
TupleBox = namedtuple('TupleBox', ['Lx', 'Ly', 'Lz', 'xy', 'xz', 'yz'])
tuple_box = TupleBox(1, 2, 3, 4, 5, 6)
box = common.convert_box(tuple_box)
npt.assert_allclose(box.Lx, 1, rtol=1e-6, err_msg="LxFail")
npt.assert_allclose(box.Ly, 2, rtol=1e-6, err_msg="LyFail")
npt.assert_allclose(box.Lz, 3, rtol=1e-6, err_msg="LzFail")
npt.assert_allclose(box.xy, 4, rtol=1e-6, err_msg="TiltXYFail")
npt.assert_allclose(box.xz, 5, rtol=1e-6, err_msg="TiltXZFail")
npt.assert_allclose(box.yz, 6, rtol=1e-6, err_msg="TiltYZFail")
self.assertTrue(box.dimensions == 3)
def test_convert_matrix_box(self):
matrix_box = np.array([[1, 2, 3],
[0, 2, 3],
[0, 0, 3]])
box = common.convert_box(matrix_box)
npt.assert_allclose(box.Lx, 1, rtol=1e-6, err_msg="LxFail")
npt.assert_allclose(box.Ly, 2, rtol=1e-6, err_msg="LyFail")
npt.assert_allclose(box.Lz, 3, rtol=1e-6, err_msg="LzFail")
npt.assert_allclose(box.xy, 1, rtol=1e-6, err_msg="TiltXYFail")
npt.assert_allclose(box.xz, 1, rtol=1e-6, err_msg="TiltXZFail")
npt.assert_allclose(box.yz, 1, rtol=1e-6, err_msg="TiltYZFail")
self.assertTrue(box.dimensions == 3)