def test_truncate_n_molecules():
substance = Substance()
substance.add_component(
component=Component(smiles="[Na+]"),
amount=MoleFraction(0.00267),
)
substance.add_component(
component=Component(smiles="[Cl-]"),
amount=MoleFraction(0.00267),
)
substance.add_component(component=Component(smiles="O"),
amount=MoleFraction(1.0 - 2.0 * 0.00267))
# Attempt to get the number of molecules without truncating.
with pytest.raises(ValueError):
substance.get_molecules_per_component(1000, truncate_n_molecules=False)
# Attempt to get the number of molecules with truncating.
molecule_counts = substance.get_molecules_per_component(
1000, truncate_n_molecules=True)
assert molecule_counts == {
"[Na+]{solv}": 3,
"[Cl-]{solv}": 3,
"O{solv}": 994
}
def test_multiple_amounts():
substance = Substance()
sodium = Component("[Na+]")
chloride = Component("[Cl-]")
substance.add_component(sodium, MoleFraction(0.75))
substance.add_component(sodium, ExactAmount(1))
substance.add_component(chloride, MoleFraction(0.25))
substance.add_component(chloride, ExactAmount(1))
assert substance.number_of_components == 2
sodium_amounts = substance.get_amounts(sodium)
chlorine_amounts = substance.get_amounts(chloride)
assert len(sodium_amounts) == 2
assert len(chlorine_amounts) == 2
molecule_counts = substance.get_molecules_per_component(6)
assert len(molecule_counts) == 2
assert molecule_counts[sodium.identifier] == 4
assert molecule_counts[chloride.identifier] == 2