def test_unique_confs():
conf1 = Conformer()
conf2 = Conformer()
conf3 = Conformer()
# Set two energies the same and leave one as none..
conf1.energy = 1
conf2.energy = 1
unique_confs = get_unique_confs(conformers=[conf1, conf2, conf3])
assert len(unique_confs) == 1
assert type(unique_confs[0]) is Conformer
assert unique_confs[0].energy == 1
def test_unique_confs_none():
conf1 = Conformer()
conf1.energy = 0.1
# Conformer with energy just below the threshold
conf2 = Conformer()
conf2.energy = 0.1 + (0.9 / Constants.ha2kJmol)
unique_confs = get_unique_confs(conformers=[conf1, conf2],
energy_threshold_kj=1)
assert len(unique_confs) == 1
# If the energy is above the threshold there should be two unique
# conformers
conf2.energy += 0.2 / Constants.ha2kJmol
unique_confs = get_unique_confs(conformers=[conf1, conf2],
energy_threshold_kj=1)
assert len(unique_confs) == 2