def test_error_if_parameter_missing_from_cif(self, missing_data_item):
data_items_with_missing_item = dict(zip("abcdef", range(6)))
data_items_with_missing_item.pop(missing_data_item)
with pytest.raises(ValueError) as exception_info:
get_cif_data(data_items_with_missing_item, missing_data_item)
assert str(exception_info.value) == \
"Parameter: '{}' missing from input CIF".format(missing_data_item)
def test_get_textual_cif_data_by_name(self):
test_data_items = {"symmetry_space_group_name_H-M": "R -3 c H",
"chemical_name_mineral ": "Calcite",
"chemical_formula_sum": "C1 Ca1 O3"}
data_names, data_values = zip(*test_data_items.items())
data = get_cif_data(test_data_items, *data_names)
assert data == list(data_values)
def test_getting_single_data_value(self):
test_data_items = {"symmetry_space_group_name_H-M": "R -3 c H",
"chemical_name_mineral ": "Calcite",
"chemical_formula_sum": "C1 Ca1 O3"}
data_name = "chemical_formula_sum"
[data] = get_cif_data(test_data_items, data_name)
assert data == "C1 Ca1 O3"
def test_get_textual_loop_cif_data_by_name(self):
test_data_items = {"cell_length_a": "4.9900(2)",
"atom_site_label": ["Ca1", "C1", "O1"],
"atom_type_symbol": ["Ca2+", "C4+", "O2-"]}
labels, symbols = get_cif_data(test_data_items,
"atom_site_label",
"atom_type_symbol")
assert labels == ["Ca1", "C1", "O1"]
assert symbols == ["Ca2+", "C4+", "O2-"]
def test_get_numerical_loop_cif_data_by_name(self, mocker):
test_data_items = {"cell_length_a": "4.9900(2)",
"atom_site_fract_x": ["0", "0", "0.25706(33)"],
"atom_site_fract_y": ["0", "0.25", "0.25"]}
cif_num_mock = mocker.patch("diffraction.cif.helpers.cif_numerical",
side_effect=lambda data_name, data_value: data_value)
expected_calls = [(("atom_site_fract_x", test_data_items["atom_site_fract_x"]),),
(("atom_site_fract_y", test_data_items["atom_site_fract_y"]),)]
x, y = get_cif_data(test_data_items, "atom_site_fract_x", "atom_site_fract_y")
assert cif_num_mock.call_args_list == expected_calls
assert x == test_data_items["atom_site_fract_x"]
assert y == test_data_items["atom_site_fract_y"]
def test_get_numerical_cif_data_by_name(self, mocker):
test_data_items = {"cell_length_a": "4.9900(2)",
"cell_length_b": "4.9900(2)",
"cell_angle_gamma": "120.",
"atom_site_fract_x": "-2.34"}
cif_num_mock = mocker.patch("diffraction.cif.helpers.cif_numerical",
side_effect=lambda data_name, data_value: data_value)
data_names, data_values = zip(*test_data_items.items())
data = get_cif_data(test_data_items, *data_names)
expected_calls = [((data_name, data_value),)
for data_name, data_value in zip(data_names, data_values)]
assert cif_num_mock.call_args_list == expected_calls
assert data == list(data_values)