def test_init_with_zeolite_obj(self): tmp_goo = PerfectZeolite.make('GOO') z = PerfectZeolite.build_from_cif_with_labels('data/GOO.cif') my_zeotype = PerfectZeolite(z) print(os.getcwd()) # tests inheritance self.assertIsInstance(my_zeotype, PerfectZeolite) self.assertIsInstance(my_zeotype, Atoms) # tests empty list attributes # tests corretly defined parameters self.assertEqual(my_zeotype._site_to_atom_indices, z._site_to_atom_indices) self.assertEqual(my_zeotype._atom_indices_to_site, z._atom_indices_to_site) self.assertEqual(my_zeotype.name, z.name) self.assertEqual(my_zeotype.parent_zeotype, my_zeotype) #tests atoms are there and behave the same self.assertCountEqual(my_zeotype.get_tags(), z.get_tags()) self.assertCountEqual(my_zeotype.get_chemical_symbols(), z.get_chemical_symbols()) self.assertNotEqual(id(my_zeotype.parent_zeotype), id(z.parent_zeotype)) self.assertNotEqual(id(my_zeotype.index_mapper), id(z.index_mapper)) self.assertNotEqual(id(my_zeotype.index_mapper), id(z.parent_zeotype)) self.assertNotEqual(my_zeotype.index_mapper, None)
def test_init_with_atoms_obj(self): tmp_goo = PerfectZeolite.make('GOO') my_atoms = read('data/GOO.cif') my_zeotype = PerfectZeolite(my_atoms) # tests inheritance self.assertIsInstance(my_zeotype, PerfectZeolite) self.assertIsInstance(my_zeotype, Atoms) # tests empty list attributes # tests corretly defined parameters self.assertEqual(my_zeotype._site_to_atom_indices, None) self.assertEqual(my_zeotype._atom_indices_to_site, None) self.assertEqual('parent', my_zeotype.name) self.assertEqual(my_zeotype.parent_zeotype, my_zeotype) #tests atoms are there and behave the same self.assertCountEqual(my_zeotype.get_tags(), my_atoms.get_tags()) self.assertCountEqual(my_zeotype.get_chemical_symbols(), my_atoms.get_chemical_symbols())