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)