def test_electrons_given_invalid():
"""
Test that invalid atoms raise error when calling electrons.
"""
carb = AtomSpec(6, 4)
molecule = Molecule([carb], [])
with pytest.raises(ValueError):
molecule.electrons(1)
def test_electrons():
"""Test the number of electrons."""
carb = AtomSpec('C')
hyd = AtomSpec('H')
atoms = [carb, hyd, hyd, carb, hyd]
bonds = [
BondSpec(0, 1, 1),
BondSpec(0, 2, 1),
BondSpec(0, 3, 2),
BondSpec(3, 4, 1),
]
molecule = Molecule(atoms, bonds)
for node in molecule.nodes:
if node == 3:
assert molecule.electrons(node) == 1
else:
assert molecule.electrons(node) == 0
def test_electrons_expl():
"""
Test the number of electrons, constructed with explicit H.
"""
carb = AtomSpec('C')
hyd = AtomSpec('H')
atoms = [carb, hyd, hyd, hyd, hyd]
bonds = [
BondSpec(0, 1, 1),
BondSpec(0, 2, 1),
BondSpec(0, 3, 1),
BondSpec(0, 4, 1),
]
molecule = Molecule(atoms, bonds)
assert molecule.electrons(0) == 0
def test_electrons():
"""Test the number of electrons."""
carb = AtomSpec('C')
hyd = AtomSpec('H')
atoms = [carb, hyd, hyd, hyd, carb, hyd, hyd, hyd]
bonds = [
BondSpec(0, 1, 1),
BondSpec(0, 2, 1),
BondSpec(0, 3, 1),
BondSpec(0, 4, 1),
BondSpec(4, 5, 1),
BondSpec(4, 6, 1),
BondSpec(4, 7, 1)
]
molecule = Molecule(atoms, bonds)
for node in molecule.nodes:
assert molecule.electrons(node) == 0
def test_electrons():
"""Test the number of electrons."""
molecule = Molecule([AtomSpec('C')], [])
assert molecule.electrons(0) == 4