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))