def test_cif_noCategory(self):
cfr = mmcif_IO.CifFileReader()
cif_dictionary = cfr.read(self.TEST_CSD_CIF_FILE,
output="cif_dictionary")
self.assertIsInstance(cif_dictionary, dict)
first_key = list(cif_dictionary.keys())[0]
csd_content = cif_dictionary[first_key][""]
self.assertIsInstance(csd_content, dict)
self.assertEqual(len(csd_content), 13)
def test_inDict_outFile(self):
cfr = mmcif_IO.CifFileReader(input="dictionary", preserve_order=True)
cif_file = cfr.read(self.TEST_CIF_FILE, output="cif_file")
self.assertIsInstance(cif_file, CifFile,
"Failed to create CifFile using lexical parser")
self.__assertEqual(
cif_file.getDataBlockIds(),
["TEST_CIF", "BLOCK_2"],
"DataBlocks not read correctly",
)
self.__assertEqual(
cif_file.getDataBlock("BLOCK_2").getCategory("_extra").getItem(
"strange_value").value,
"Three#Blind#Mice",
"All levels of CIF file not translated to dictionary correctly",
)
def test_inData_outDict(self):
cfr = mmcif_IO.CifFileReader(input="data", preserve_order=True)
cif_dictionary = cfr.read(self.TEST_CIF_FILE, output="cif_dictionary")
self.assertIsInstance(
cif_dictionary, dict,
"Failed to create python dictionary from cif file")
self.__assertEqual(
list(cif_dictionary.keys()),
["TEST_CIF", "BLOCK_2"],
"DataBlocks not read correctly",
)
self.__assertEqual(
cif_dictionary["BLOCK_2"]["_extra"]["strange_value"],
"Three#Blind#Mice",
"All levels of CIF file not translated to dictionary correctly",
)
def test_inData_outWrap(self):
cfr = mmcif_IO.CifFileReader(input="data", preserve_order=True)
cif_wrapper = cfr.read(self.TEST_CIF_FILE, output="cif_wrapper")
self.assertIsInstance(
cif_wrapper["TEST_CIF"],
CIFWrapper,
"Failed to create CIFWrapper using lexical parser",
)
self.__assertEqual(
list(cif_wrapper.keys()),
["TEST_CIF", "BLOCK_2"],
"DataBlocks not read correctly",
)
self.__assertEqual(
cif_wrapper["BLOCK_2"]._extra.strange_value[0],
"Three#Blind#Mice",
"All levels of CIF file not translated to dictionary correctly",
)