class CifFileCRCTestCase(unittest.TestCase): def setUp(self) -> None: current_file_path() self.cif = CifContainer(Path('tests/examples/1979688.cif')) def test_calc_crc(self): self.assertEqual(20714, self.cif.calc_checksum(self.cif['_shelx_hkl_file']))
class CifFileTestCase(unittest.TestCase): def setUp(self) -> None: current_file_path() self.cif = CifContainer(Path('tests/examples/1979688.cif')) def test_calc_crc(self): self.assertEqual(3583, self.cif.calc_checksum('hello world')) def test_res_crc(self): self.assertEqual(17612, self.cif.res_checksum_calcd) def test_hkl_crc(self): self.assertEqual(20714, self.cif.hkl_checksum_calcd) def test_res_crc_without_res(self): self.assertEqual( 0, CifContainer(Path('test-data/1000006.cif')).res_checksum_calcd) def test_get_unknown_value_from_key(self): self.assertEqual('', self.cif['_chemical_melting_point']) def test_get_known_value_from_key(self): self.assertEqual('702.70', self.cif['_chemical_formula_weight']) def test_get_spgr(self): self.assertEqual('P 21 21 2', self.cif.space_group) def test_symmops(self): self.assertEqual( ['x, y, z', '-x, -y, z', '-x+1/2, y+1/2, -z', 'x+1/2, -y+1/2, -z'], self.cif.symmops) def test_symmops_from_spgr(self): self.assertEqual( ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z'], self.cif.symmops_from_spgr) def test_centrosymm(self): self.assertEqual(False, self.cif.is_centrosymm) c = CifContainer(Path('test-data/DK_ML7-66-final.cif')) self.assertEqual(True, c.is_centrosymm) def test_ishydrogen(self): self.assertEqual(True, self.cif.ishydrogen('H18a')) self.assertEqual(True, self.cif.ishydrogen('H18A')) self.assertEqual(False, self.cif.ishydrogen('C2')) self.assertEqual(False, self.cif.ishydrogen('c2')) def test_cell(self): expected = [ round(x, 8) for x in (19.678, 37.02290000000001, 4.772, 90.0, 90.0, 90.0, 3476.576780226401) ] actual = [round(y, 8) for y in self.cif.cell] self.assertEqual(expected, actual) def test_natoms(self): self.assertEqual(94, self.cif.natoms()) self.assertEqual(52, self.cif.natoms(without_h=True)) def test_checksum_tests(self): self.assertEqual(True, self.cif.test_hkl_checksum()) self.assertEqual(True, self.cif.test_res_checksum()) def test_checksum_test_without_checksum(self): self.assertEqual( True, CifContainer('test-data/1000006.cif').test_res_checksum()) self.assertEqual( True, CifContainer('test-data/1000006.cif').test_hkl_checksum())