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'))
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')
