def test_molecular_mass(methane_molcule):
symbols, coordinates, molecular_mass = methane_molcule
calculated_mass = molecool.calculate_molecular_mass(symbols)
actual_mass = molecular_mass
assert actual_mass == calculated_mass
def test_molecular_mass():
symbols = ['C', 'H', 'H', 'H', 'H']
calculated_mass = molecool.calculate_molecular_mass(symbols)
actual_mass = 16.04
assert pytest.approx(actual_mass, abs=1e-2) == calculated_mass
def test_molecular_mass(methane_molecule):
symbols, coordinates = methane_molecule
calculated_mass = molecool.calculate_molecular_mass(symbols)
actual_mass = 16.04
assert pytest.approx(actual_mass, abs=1e-2) == calculated_mass
def test_molecular_mass():
symbols = ['C', 'H', 'H', 'H']
calculated_mass = molecool.calculate_molecular_mass(symbols)
actual_mass = molecool.data.atomic_weights['C'] + molecool.data.atomic_weights['H'] +\
molecool.data.atomic_weights['H'] + molecool.data.atomic_weights['H']
assert actual_mass == calculated_mass
def test_molecular_mass(methane_molecule):
symbols, coordinates = methane_molecule
calculated_mass = molecool.calculate_molecular_mass(symbols)
actual_mass = molecool.atom_data.atomic_weights['C'] + molecool.atom_data.atomic_weights['H'] +\
molecool.atom_data.atomic_weights['H'] + molecool.atom_data.atomic_weights['H']+ molecool.atom_data.atomic_weights['H']
assert actual_mass == calculated_mass
def test_molecular_mass():
symbols = ['C', 'H', 'H', 'H', 'H']
calculated_mass = molecool.calculate_molecular_mass(symbols)
actual_mass = sum([
molecool.data.atomic_weights[atom]
for atom
in symbols])
assert actual_mass == calculated_mass
def test_molecular_mass(methane_molecule):
''' Tests the molecular_mass function in molecule.py '''
symbols, coordinates = methane_molecule
calculated_mass = molecool.calculate_molecular_mass(symbols)
actual_mass = 16.04
# assertion below checks if calculated_mass is approximately equal to
# actual_mass with absolute range on difference.
assert calculated_mass == pytest.approx(actual_mass, abs=1e-2)
