def test_should_reject_impossible_move(self):
# setup
start = np.array([[0., 0., -1.], [0., 2., -1.], [0., 0., -2.],
[1., 0., -1.], [0., 0., .0], [-1., 0., -1.]])
end = np.array([[0., 0., -1.], [0., 2., -1.], [0., 0., -2.],
[1., 0., -1.], [0., 0., .0], [-1., 0., -1.]])
state = meld.system.SystemState(start, np.zeros_like(start), 0., 0.,
np.zeros(3))
mock_runner = mock.Mock()
mock_runner.get_energy.return_value = 1000.
mover = mc.RandomTorsionMover(0, 1, [4, 5])
# exercise
with mock.patch('meld.system.montecarlo.generate_uniform_angle'
) as mock_gen_angle:
mock_gen_angle.return_value = 90.
new_state, accepted = mover.trial(state, mock_runner)
# assert
self.assertEqual(new_state.energy, 0.0)
self.assertEqual(accepted, False)
np.testing.assert_array_almost_equal(new_state.positions, end)
def test_should_reject_impossible_move(self):
# setup
start = np.array([
[0.0, 0.0, -1.0],
[0.0, 2.0, -1.0],
[0.0, 0.0, -2.0],
[1.0, 0.0, -1.0],
[0.0, 0.0, 0.0],
[-1.0, 0.0, -1.0],
])
end = np.array([
[0.0, 0.0, -1.0],
[0.0, 2.0, -1.0],
[0.0, 0.0, -2.0],
[1.0, 0.0, -1.0],
[0.0, 0.0, 0.0],
[-1.0, 0.0, -1.0],
])
state = SystemState(start, np.zeros_like(start), 0.0, 0.0, np.zeros(3))
mock_runner = mock.Mock()
mock_runner.get_energy.return_value = 1000.0
mover = mc.RandomTorsionMover(
AtomIndex(0), AtomIndex(1),
[AtomIndex(4), AtomIndex(5)])
# exercise
with mock.patch("meld.system.montecarlo._generate_uniform_angle"
) as mock_gen_angle:
mock_gen_angle.return_value = 90.0
new_state, accepted = mover.trial(state, mock_runner)
# assert
self.assertEqual(new_state.energy, 0.0)
self.assertEqual(accepted, False)
np.testing.assert_array_almost_equal(new_state.positions, end)