def test_summed_dr2(self):
mock = Mock(spec=Atom)
mock.summed_dr2 = 5.0
n_atoms = 3
atoms = [mock] * n_atoms
species = Species(atoms)
self.assertEqual(species.summed_dr2(), mock.summed_dr2 * n_atoms)
def test_collective_dr_squared(self):
mock = Mock(spec=Atom)
mock.dr = np.array([2.0, 1.0, 1.0])
atoms = [mock] * 3
species = Species(atoms)
self.assertEqual(species.collective_dr_squared(),
54.0) # (2+2+2)**2 + (1+1+1)**2 + (1+1+1)**2
def test_species_is_initialised(self):
mock = Mock(spec=Atom)
atoms = [mock] * 3
species = Species(atoms)
self.assertEqual(species.atoms, atoms)
def test_collective_correlation(self):
species = Species(atoms=[1, 2, 3])
species.collective_dr_squared = Mock(return_value=10.0)
species.summed_dr2 = Mock(return_value=5.0)
self.assertEqual(species.collective_correlation(), 2.0)
def test_occupation(self):
mock = Mock(spec=Atom)
mock.site.label = 'L'
atoms = [mock] * 3
species = Species(atoms)
self.assertEqual(species.occupations('L'), 3)
def test_sum_dr_squared(self):
mock = Mock(spec=Atom)
mock.dr_squared.return_value = 2.0
atoms = [mock] * 3
species = Species(atoms)
self.assertEqual(species.sum_dr_squared(), 6.0)
def test_sites_occupied(self):
mock = Mock(spec=Atom)
mock.site.number = 3
atoms = [mock] * 3
species = Species(atoms)
self.assertEqual(species.sites_occupied(), [3, 3, 3])