def test_volume():
coordinates = mc_lj_potential.generate_initial_state(method='random',
num_particles=100,
box_length=5.0)
mcs = mc_lj_potential.Box(coordinates=coordinates, box_length=5.0)
assert mcs.volume == 125
def test_generate_intial_state_length():
"""
Test the number of coordinates generated by generate_initial_state() function is the same as required.
"""
coordinates = mc_lj_potential.generate_initial_state("random",
num_particles=100,
box_length=10.0)
assert len(coordinates) == 100
def test_generate_initial_state_coords():
"""
Test the coordinates generated by random method, will always pass as long as generated coordinates value is acceptsble.
"""
np.random.seed(123)
coordinates = mc_lj_potential.generate_initial_state("random", num_particles = 100, box_length = 10.0)
try:
assert np.isclose(coordinates[0][0], -6.46469)
finally:
np.random.seed()
def test_num_particles():
"""
Test if the property of num_particles is true.
"""
coordinates = mc_lj_potential.generate_initial_state(method='random',
num_particles=100,
box_length=10.0)
mcs = mc_lj_potential.Box(coordinates=coordinates, box_length=10.0)
assert mcs.num_particles == 100
def mcs():
"""
Set up the fixture to have a general MCState that can be callable for all tests of different energy functions.
"""
current_directory = os.path.dirname(os.path.abspath(__file__))
file_path = os.path.join(current_directory, "sample_config.xyz")
coordinates = mc_lj_potential.generate_initial_state(method = "file", file_name=file_path)
box_length = 10.0
cutoff = 3.0
box = mc_lj_potential.Box(box_length=box_length, coordinates=coordinates)
mcs = mc_lj_potential.MCState(box, cutoff = cutoff)
return mcs
import mc_lj_potential as mc
import numpy as np
np.random.seed(123)
num_particles = 100
box_length = 10.0
coordinates = mc.generate_initial_state(method='random',
num_particles=num_particles,
box_length=box_length)
#print(coordinates)
box = mc.Box(coordinates=coordinates, box_length=box_length)
#print(box.coordinates)
mcs = mc.MCState(box1=box, cutoff=3.0)
total_pair_energy = mcs.calculate_total_pair_energy()
#print(total_pair_energy)
#print(mcs.calculate_tail_correction())
#print(mcs.calculate_unit_energy())
#print(mcs.get_particle_energy(0))