def test_msibi_init_single_cutoff():
opt = MSIBI(2.5, n_bins)
assert opt.pot_cutoff == opt.rdf_cutoff
assert opt.n_rdf_points == n_bins
assert opt.rdf_n_bins == n_bins
assert opt.r_switch == 14.6/6.0
assert opt.dr == 0.1/6.0
assert opt.smooth_rdfs is False
assert opt.rdf_r_range.shape[0] == 2
assert opt.pot_r.shape[0] == n_bins
def test_msibi_init_multiple_cutoff():
opt = MSIBI(2.5, n_bins, pot_cutoff=2.0)
assert opt.pot_cutoff != opt.rdf_cutoff
assert opt.n_rdf_points == n_bins
assert opt.rdf_n_bins == n_bins
assert opt.r_switch == 11.6/6.0
assert opt.dr == 0.1/6.0
assert opt.smooth_rdfs is False
assert opt.rdf_r_range.shape[0] == 2
assert opt.pot_r.shape[0] != n_bins
assert opt.pot_r.shape[0] == 121
def test_rdf_length():
pair, state0, rdf = init_state(0)
opt = MSIBI(2.5, n_bins + 1, pot_cutoff=2.5)
with pytest.raises(ValueError):
opt.optimize([state0], [pair], n_iterations=0, engine='hoomd')
def test_msibi_optimize_states():
pair, state0, rdf = init_state(0)
opt = MSIBI(2.5, n_bins, pot_cutoff=2.5)
opt.optimize([state0], [pair], n_iterations=0, engine='hoomd')
def test_rdf_length(self, state0):
pair, state, rdf = state0
opt = MSIBI(2.5, n_bins + 1, pot_cutoff=2.5)
with pytest.raises(ValueError):
opt.optimize([state], [pair], n_iterations=0, engine="hoomd")
def test_msibi_optimize_states(self, state0):
pair, state, rdf = state0
opt = MSIBI(2.5, n_bins, pot_cutoff=2.5)
opt.optimize([state], [pair], n_iterations=0, engine="hoomd")