def test_adjust_displacement_fit(): """ Test the accept_or_reject function when the movement is suitable, will pass the max_displacement is kept. """ n_trials = 100.0 n_accept = 40.0 max_displacement = 1.0 expected_value = 1.0 cal_max_displacement, n_trials, n_accept = mc_lj_potential.adjust_displacement(n_trials = n_trials, n_accept = n_accept, max_displacement = max_displacement) assert expected_value == cal_max_displacement
def test_adjust_displacement_small(): """ Test the accept_or_reject function when the movement is too small, will pass the max_displacement is increased. """ n_trials = 100.0 n_accept = 43.0 max_displacement = 1.0 expected_value = 1.2 cal_max_displacement, n_trials, n_accept = mc_lj_potential.adjust_displacement(n_trials = n_trials, n_accept = n_accept, max_displacement = max_displacement) assert expected_value == cal_max_displacement
def test_adjust_displacement_large(): """ Test the accept_or_reject function when the movement is too large that the max_displacement should be changed into a smaller value. """ n_trials = 100.0 n_accept = 37.0 max_displacement = 1.0 expected_vaule = 0.8 cal_max_displacement, n_trials, n_accept = mc_lj_potential.adjust_displacement(n_trials = n_trials, n_accept = n_accept, max_displacement = max_displacement) assert expected_vaule == cal_max_displacement