def test_generate_initial_coordinates_random_error(method, options, error):
"""
Test failure for generate initial state - we are not giving specific directions for how to do this, so they may write several functions.
"""
with pytest.raises(error):
mc.generate_initial_coordinates(method=method,
num_particles=options["num_particles"],
box_length=options["box_length"])
def nist_file():
current_directory = os.path.dirname(os.path.abspath(__file__))
nist_file = os.path.join(current_directory, '..', 'data',
'nist_sample_config1.txt')
coordinates = mc.generate_initial_coordinates(method='file',
fname=nist_file)
return coordinates, nist_file
def test_generate_initial_coordinates_random():
test_particles = 100
box_length = 10
coords, box_length = mc.generate_initial_coordinates(
method='random', num_particles=test_particles, box_length=box_length)
assert test_particles == len(coords)
assert box_length == 10
# Check that coords are within bounds
max_coord = np.max(coords)
assert box_length / 2 > max_coord, "Coordinates found outside box."
min_coord = np.min(coords)
assert -box_length / 2 < min_coord
def test_generate_initial_state_file_error(method, filename, error):
"""
Test failure for generate initial state - we are not giving specific directions for how to do this, so they may write several functions.
"""
with pytest.raises(error):
mc.generate_initial_coordinates(method=method, fname=filename)