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)