def test_bond_parity_given_invalid():
"""
Test that invalid bonds raise error when calling bond_parity.
"""
carb_3 = AtomSpec(6, 3)
bond = BondSpec(0, 1, 1)
molecule = Molecule([carb_3, carb_3], [bond])
with pytest.raises(ValueError):
molecule.bond_parity(1, 2)
with pytest.raises(ValueError):
molecule.bond_parity(2, 0)
def test_given_bond_parity():
"""Test a given bond parity."""
carb_3 = AtomSpec(6, 3)
carb_1 = AtomSpec(6, 1)
atoms = [carb_3, carb_1, carb_1, carb_3]
bonds = [
BondSpec(0, 1, BondOrder(1)),
BondSpec(1, 2, BondOrder(2), True),
BondSpec(2, 3, BondOrder(1)),
]
molecule = Molecule(atoms, bonds)
assert molecule.bond_parity(1, 2) == Parity(True)
def test_given_bond_parity():
"""Test a given bond parity."""
carb = AtomSpec(6)
hyd = AtomSpec(1)
atoms = [carb, hyd, hyd, carb, hyd, hyd]
bonds = [
BondSpec(0, 1, BondOrder(1)),
BondSpec(0, 2, BondOrder(1)),
BondSpec(0, 3, BondOrder(2), True),
BondSpec(3, 4, BondOrder(1)),
BondSpec(3, 5, BondOrder(1))
]
molecule = Molecule(atoms, bonds)
assert molecule.bond_parity(0, 3) == Parity(True)
def test_bond_parity():
"""Test the bond parity."""
carb = AtomSpec(6)
hyd = AtomSpec(1)
atoms = [carb, hyd, hyd, carb, hyd, hyd]
bonds = [
BondSpec(0, 1, BondOrder(1)),
BondSpec(0, 2, BondOrder(1)),
BondSpec(0, 3, BondOrder(2)),
BondSpec(3, 4, BondOrder(1)),
BondSpec(3, 5, BondOrder(1))
]
molecule = Molecule(atoms, bonds)
assert molecule.bond_parity(0, 3) is None