def test_semicolon_data_items_are_assigned(self, mocker):
contents = [
"_data_name_1",
";",
"very long semicolon text field with many words",
";",
"_data_name_2 data_value_2",
"_data_name_3",
";",
"semicolon text field with",
"two lines of text",
";"
"_data_name_4 data_value_4",
"_data_name_5",
";",
"semicolon text ; field containing ;;; semicolons",
";"
]
data_block = DataBlock('data_block_header', "\n".join(contents))
semicolon_data_items = OrderedDict([
("data_name_1", "very long semicolon text field with many words"),
("data_name_3", "semicolon text field with\ntwo lines of text"),
("data_name_5", "semicolon text ; field containing ;;; semicolons")])
strip_quotes_mock = mocker.patch("diffraction.cif.cif.strip_quotes",
side_effect=lambda data_value: data_value)
data_block.extract_data_items(SEMICOLON_DATA_ITEM)
expected_calls = [mock.call(data_value)
for data_value in semicolon_data_items.values()]
assert strip_quotes_mock.call_args_list == expected_calls
assert data_block.data_items == semicolon_data_items
def test_inline_declared_variables_are_stripped_out(self):
contents = [
"_data_name_1 value",
"_DatA_name-two another_value",
"loop_",
"_loop_data_name_A",
"_loop_data_name_B",
"value_A1 'value A2'",
"value-B1 value_B2",
"_one_more_data_item_ one_more_data_value"
]
data_block = DataBlock('data_block_header', "\n".join(contents))
expected_remaining_data = "\n" + "\n".join(contents[2:7])
data_block.extract_data_items(INLINE_DATA_ITEM)
assert data_block.raw_data == expected_remaining_data
def test_inline_declared_variables_are_assigned(self, mocker):
data_items = OrderedDict([
("data_name", "value"),
("four_word_data_name", "four_word_data_value"),
("data_name-with_hyphens-in-it", "some_data_value"),
("data_name_4", "'data value inside single quotes'"),
("data_name_5", '"data value inside double quotes"')])
contents = ['_{} {}'.format(data_name, data_value)
for data_name, data_value in data_items.items()]
data_block = DataBlock('data_block_header', "\n".join(contents))
strip_quotes_mock = mocker.patch("diffraction.cif.cif.strip_quotes",
side_effect=lambda data_value: data_value)
data_block.extract_data_items(INLINE_DATA_ITEM)
expected_calls = [mock.call(data_value) for data_value in data_items.values()]
assert strip_quotes_mock.call_args_list == expected_calls
assert data_block.data_items == data_items
def test_semicolon_data_items_are_stripped_out(self):
contents = [
"_data_name_1 data_value_1",
"_data_name_2",
";",
"semicolon text field ",
";",
"_data_name_3 data_value_3",
"_data_name_4",
";",
"semicolon text field with",
"two lines of text",
";"
]
data_block = DataBlock('data_block_header', "\n".join(contents))
expected_remaining_data = "\n".join([contents[0], contents[5]])
data_block.extract_data_items(SEMICOLON_DATA_ITEM)
assert data_block.raw_data == expected_remaining_data
def test_variables_declared_in_loop_are_assigned(self, mocker):
data_items = {
"number": ["1", "2222", "3456789"],
"symbol": [".", "-", "?"],
"number_and_symbol": ["-1.0", "2.0(3)", "3.0e10"],
"letter": ["a", "bbb", "cdefghi"],
"letter_and_symbol": ["x?*", "abc_(rt)", "sin(3*10^3)"],
"single_quotes": ["'x y z'", "'s = 3.2(3)'", "'x -y+2/3 z-0.876'"],
"double_quotes": ['"a b c"', '"s = 4.6(1)"', '"x-1/3 y+0.34 -z"']
}
# convert the data items into corresponding CIF input
contents = ["loop_"]
data_names = data_items.keys()
contents.extend('_' + data_name for data_name in data_names)
contents.extend('{} {} {} {} {} {} {}'.format(
*[data_items[data_name][i] for data_name in data_names])
for i in range(3))
data_block = DataBlock('data_block_header', "\n".join(contents))
strip_quotes_mock = mocker.patch("diffraction.cif.cif.strip_quotes",
side_effect=lambda data_value: data_value)
data_block.extract_loop_data_items()
assert strip_quotes_mock.call_count == 21
assert data_block.data_items == data_items
