def test_shift_position(self):
particle_type = ParticleType(name="Hydrogen",
mass=1.008,
charge=1.602,
lj_epsilon=0.21,
lj_sigma=2.5)
particle_type = np.array([particle_type])
parameters = Parameters(temperature=0,
box=np.array([12., 13., 14.]),
es_sigma=0.5,
update_radius=1,
particle_types=particle_type,
cutoff_radius=3,
K_cutoff=1)
reference_pos1 = np.array([1.5, 1.0, 1.5])
reference_pos2 = np.array([10.5, 12.0, 5.5])
particle_position_1 = np.array([13.5, 14., 15.5])
shifted_position_1 = MetropolisMonteCarlo._shift_position(
particle_position_1, parameters)
particle_position_2 = np.array([-1.5, -1., 5.5])
shifted_position_2 = MetropolisMonteCarlo._shift_position(
particle_position_2, parameters)
npt.assert_equal(reference_pos1,
shifted_position_1,
'Failed',
verbose=True)
npt.assert_equal(reference_pos2,
shifted_position_2,
'Failed',
verbose=True)
def test_shift_position_1(self):
position = np.array([0.5, 0.5, 0.5])
# set test parameters
charges = np.ones(10).astype(np.float32)
lj_sigmas = np.ones(10).astype(np.float32)
lj_epsilons = np.ones(10).astype(np.float32)
para = Parameters(temperature=1,
box=np.array([1, 1, 1]),
update_radius=1,
charges=charges,
lj_sigmas=lj_sigmas,
lj_epsilons=lj_epsilons,
update_probability=0.5,
accuracy=1)
actual = MetropolisMonteCarlo._shift_position(position, para)
npt.assert_array_equal(actual, position)
def test_shift_position_4(self):
position = np.array([-1.3, 2.4, -3.4])
# set test parameters
charges = np.ones(10).astype(np.float32)
lj_sigmas = np.ones(10).astype(np.float32)
lj_epsilons = np.ones(10).astype(np.float32)
para = Parameters(temperature=1,
box=np.array([1, 1, 1]),
es_sigma=1,
update_radius=1,
charges=charges,
lj_sigmas=lj_sigmas,
lj_epsilons=lj_epsilons,
update_probability=0.5,
accuracy=1)
actual = MetropolisMonteCarlo._shift_position(position, para)
reference = np.array([0.7, 0.4, 0.6])
npt.assert_array_almost_equal(actual, reference)