def testCIFModels(self): """ Test CIF parsing/writing NMR structure with 20 models (2koc) """ cif = download_CIF('2koc') self.assertEqual(cif.get_coordinates('all').shape, (20, 451, 3)) self.assertEqual(len(cif.atoms), 451) output = StringIO() write_CIF(cif, output) output.seek(0) pdbfile2 = read_CIF(output) self.assertEqual(len(pdbfile2.atoms), 451) self.assertEqual(pdbfile2.get_coordinates('all').shape, (20, 451, 3))
def test_space_group(self): parm_from_cif = pmd.download_CIF('2igd') parm_from_pdb = pmd.download_PDB('2igd') self.assertEqual(parm_from_cif.space_group, 'P 21 21 21') self.assertEqual(parm_from_pdb.space_group, 'P 21 21 21')
def testDownload(self): """ Test CIF downloading on 4LZT """ self._check4lzt(download_CIF('4lzt'))