def setUp(self): self.crystals = [] for file_name in glob.glob('data/cifs/*.cif'): #file_name = 'test_cifs/icsd-12301.cif' c = Crystal.from_cif(file_name) c.print_summary self.crystals.append(c)
def test_assign_coordination_number(self): print "Test assign coordination number." file_name = os.path.join(TEST_FILES, 'cifs', 'icsd-12301.cif') current_crystal = Crystal.from_cif(file_name) passed = True for sca in current_crystal.crystal_structure.scatterers(): label = sca.label coord_num = current_crystal.get_coordination_number(sca) self.assertEqual(coord_num, 4.0) '''
def test_multiple_transforms(self): """docstring for test_to_niggli""" for file_name in self.cif_file_names: c = Crystal.from_cif(file_name) n = c.to_standard() ssg = n.space_group.raw_cctbx_name f = n.to_niggli() ssf = f.space_group.raw_cctbx_name #self.assertEqual(ssg, ssf) print ssg + " *** " + ssf #f.print_summary() print f.to_dict() #transform_names = [t["name"] for t in f.transforms] #print transform_names #print f.transforms cry = c.to_standard().to_niggli() print c.to_standard().to_niggli().to_dict()
def test_to_standard(self): for file_name in self.cif_file_names: c = Crystal.from_cif(file_name) n = c.to_standard() n.print_summary() print n.to_dict()
def test_crystal(self): for file_name in self.cif_file_names: c = Crystal.from_cif(file_name) c.print_summary() for site in c.sites: print site.to_dict()
def test_load_cif(self): for file_name in self.cif_file_names: c = Crystal.from_cif(file_name) c.print_summary