def test_atoms_section_equal(self):
atoms_section = Atoms(atom1())
new_atoms_section = atoms_section
self.assertIsInstance(new_atoms_section, Atoms)
self.assertEqual(new_atoms_section.get_number_of_atoms(),
atoms_section.get_number_of_atoms())
self.assertEqual(new_atoms_section.atoms[0].symbol,
atoms_section.atoms[0].symbol)
def test_atoms_getitem(self):
atoms = Atoms([atom1(), atom2()])
for d in range(3):
self.assertEqual(atom1().position[d], atoms[0].position[d])
self.assertEqual(atom2().position[d], atoms[1].position[d])
with self.assertRaises(ValueError):
atoms[12]
def test_atoms_setitem(self):
atoms = Atoms([atom1(), atom2()])
atom = Atom('Li', (15, 0, 0))
atoms[1] = atom
for d in range(3):
self.assertEqual(atom.position[d], atoms[1].position[d])
with self.assertRaises(AssertionError):
atoms[0] = 1
with self.assertRaises(AssertionError):
atoms[12] = atom
def test_atoms_section_plus(self):
atoms_section1 = Atoms(atom1())
atoms_section2 = Atoms(atom2())
new_atoms_section = atoms_section1 + atoms_section2
self.assertIsInstance(new_atoms_section, Atoms)
self.assertEqual(
new_atoms_section.get_number_of_atoms(),
atoms_section1.get_number_of_atoms() +
atoms_section2.get_number_of_atoms())
self.assertEqual(atom1().symbol, new_atoms_section.atoms[0].symbol)
self.assertEqual(atom2().symbol, new_atoms_section.atoms[1].symbol)
def test_atoms_initialization(self):
self.assertIsInstance(Atoms(), Atoms)
self.assertEqual(Atoms().name, 'Atoms')
atoms_section = Atoms(atom1())
self.assertIsInstance(atoms_section, Atoms)
self.assertEqual(atoms_section.get_number_of_atoms(), 1)
self.assertEqual(atoms_section.atoms[0].symbol, atom1().symbol)
with self.assertRaises(AssertionError):
Atoms(1)
with self.assertRaises(AssertionError):
Atoms([1, 2])
def test_molecular_frame_adaptor(self):
mf1 = MolecularFrame('Cu crystal').import_from(make_supercell_cu())
mf2 = MolecularFrame().import_from(mf1.export())
self.assertEqual(mf1.get_number_of_atoms(), mf2.get_number_of_atoms())
self.assertTrue(Atoms().name in mf2.get_sections_name())
self.assertTrue(Box().name in mf2.get_sections_name())
def test_atoms_section_list(self):
atoms_section = Atoms([atom1(), atom2()])
self.assertIsInstance(atoms_section, Atoms)
self.assertEqual(atoms_section.get_number_of_atoms(), 2)
self.assertEqual(atoms_section.atoms[0].symbol, atom1().symbol)
self.assertEqual(atoms_section.atoms[1].symbol, atom2().symbol)
def test_atoms_add_atom(self):
atoms_section = Atoms()
atoms_section.append(atom1())
self.assertIsInstance(atoms_section, Atoms)
self.assertEqual(atoms_section.get_number_of_atoms(), 1)
self.assertEqual(atoms_section.atoms[0].symbol, atom1().symbol)