def test_is_initialised_fails_with_no_lattice(self):
simulation = Simulation()
simulation.atoms = 'foo'
simulation.number_of_jumps = 'bar'
simulation.lattice = None
with self.assertRaises(AttributeError):
simulation.is_initialised()
def test_reset(self):
simulation = Simulation()
simulation.lattice = Mock(spec=Lattice)
simulation.atoms = Mock(spec=Species)
simulation.atoms.atoms = [Mock(spec=Atom), Mock(spec=Atom)]
simulation.reset()
self.assertEqual(simulation.lattice.reset.call_count, 1)
self.assertEqual(simulation.atoms.atoms[0].reset.call_count, 1)
self.assertEqual(simulation.atoms.atoms[1].reset.call_count, 1)
def test_run_without_equilibration_steps(self):
simulation = Simulation()
simulation.is_initialised = Mock(return_value=(True, None))
simulation.atoms = 'a'
simulation.lattice = Mock(spec=Lattice)
simulation.lattice.jump = Mock()
simulation.number_of_jumps = 10
simulation.run()
self.assertEqual(simulation.lattice.jump.call_count, 10)
def test_set_number_of_atoms_with_specific_sites(self):
simulation = Simulation()
simulation.lattice = Mock(spec=Lattice)
mock_atoms = [Mock(spec=Atom), Mock(spec=Atom)]
simulation.lattice.populate_sites = Mock(return_value=mock_atoms)
with patch('lattice_mc.species.Species') as mock_Species:
mock_Species.return_value = 'some atoms'
simulation.set_number_of_atoms(3, selected_sites=['A'])
self.assertEqual(
simulation.lattice.populate_sites.call_args[1]
['selected_sites'], ['A'])
def test_set_number_of_atoms(self):
simulation = Simulation()
simulation.lattice = Mock(spec=Lattice)
mock_atoms = [Mock(spec=Atom), Mock(spec=Atom)]
simulation.lattice.populate_sites = Mock(return_value=mock_atoms)
with patch('lattice_mc.species.Species') as mock_Species:
mock_Species.return_value = 'some atoms'
simulation.set_number_of_atoms(3)
self.assertEqual(simulation.number_of_atoms, 3)
self.assertEqual(simulation.atoms, 'some atoms')
mock_Species.assert_called_with(mock_atoms)
def test_run_for_time(self):
simulation = Simulation()
simulation.is_initialised = Mock(return_value=(True, None))
simulation.atoms = 'a'
simulation.lattice = Mock(spec=Lattice)
simulation.lattice.time = 0.0
def fake_jump_method():
simulation.lattice.time += 1.0
simulation.lattice.jump = fake_jump_method
simulation.run(for_time=10.0)
self.assertEqual(simulation.lattice.time, 10.0)
self.assertEqual(simulation.number_of_jumps, 10)
def test_set_site_energies(self):
simulation = Simulation()
simulation.lattice = Mock(spec=Lattice)
simulation.lattice.set_site_energies = Mock()
simulation.set_site_energies('foo')
simulation.lattice.set_site_energies.assert_called_with('foo')
def test_set_nn_energy(self):
simulation = Simulation()
simulation.lattice = Mock(spec=Lattice)
simulation.lattice.set_nn_energy = Mock()
simulation.set_nn_energy('foo')
simulation.lattice.set_nn_energy.assert_called_with('foo')