def test_size():
"""Test that ``size`` is correct."""
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.size() == 3
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
def test_bond_order():
"""Test the bond orders."""
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_order(0, 3).as_int() == 2
def test_quadruple_bond():
"""Test that quadruple bonds fail normally."""
with pytest.raises(ValueError):
BondSpec(0, 1, 4)
with pytest.raises(ValueError):
BondSpec(0, 1, BondOrder(4))
def test_triple_bond():
"""Test that triple bonds are created normally."""
bond = BondSpec(5, 7, 3)
assert bond.order == BondOrder(3)
bond = BondSpec(0, 1, BondOrder(3))
assert bond.order.as_int() == 3
def test_double_bond():
"""Test that double bonds are created normally."""
bond = BondSpec(4, 8, 2)
assert bond.order == BondOrder(2)
bond = BondSpec(0, 1, BondOrder(2))
assert bond.order.as_int() == 2