def __init__(self, f_path: str, unit: str = 'kJ/mol'):
super().__init__(f_path)
self.unit = unit
self.energies = []
with open(f_path) as f:
for line in f:
stripped = line.strip()
if stripped:
self.energies.append(EnergyUnitConverter(float(stripped), unit))
class TestEnergyUnitConverter(unittest.TestCase):
def setUp(self):
self.converter = EnergyUnitConverter(4.0)
def test_creation_wrong_units(self):
with self.assertRaises(AssertionError):
EnergyUnitConverter(5, 'j/mol')
def test_creation_wrong_value_type(self):
with self.assertRaises(AssertionError):
EnergyUnitConverter([])
def test_creation_float_kj(self):
self.assertEqual(EnergyUnitConverter(5.), 5)
def test_creation_float_kcal(self):
self.assertAlmostEqual(EnergyUnitConverter(5., 'kcal/mol'),
20.934,
places=3)
def test_creation_int_kj(self):
self.assertEqual(EnergyUnitConverter(5), 5)
def test_creation_int_kcal(self):
self.assertAlmostEqual(EnergyUnitConverter(5, 'kcal/mol'),
20.934,
places=3)
def test_get_energy_in_unit_kj_per_mol(self):
self.assertAlmostEqual(4.0,
self.converter.get_energy_in_unit('kJ/mol'))
def test_get_energy_in_unit_kcal_per_mol(self):
self.assertAlmostEqual(0.95538358,
self.converter.get_energy_in_unit('kcal/mol'))
def test_get_energy_in_unit_unsupported(self):
with self.assertRaises(NotImplementedError):
self.converter.get_energy_in_unit('cal/mol')
def read(self):
with open(self.path) as f:
data = yaml.safe_load(f)
energy_unit = data[-1]['energy_unit']
angle_unit = data[-1]['angle_unit']
assert angle_unit == 'degree' # todo support for radian
energies = [{
'energy':
EnergyUnitConverter(energy_dict['energy'],
energy_unit).get_energy_in_unit('kJ/mol'),
'dihedrals':
energy_dict['dihedrals']
} for energy_dict in data[:-1]]
return energies
def test_energy_values(self):
self.assertListEqual(
[EnergyUnitConverter(3.93),
EnergyUnitConverter(3.86)], self.reader.energies)
def setUp(self):
self.converter = EnergyUnitConverter(4.0)
def test_creation_int_kcal(self):
self.assertAlmostEqual(EnergyUnitConverter(5, 'kcal/mol'),
20.934,
places=3)
def test_creation_int_kj(self):
self.assertEqual(EnergyUnitConverter(5), 5)
def test_creation_wrong_value_type(self):
with self.assertRaises(AssertionError):
EnergyUnitConverter([])
def test_creation_wrong_units(self):
with self.assertRaises(AssertionError):
EnergyUnitConverter(5, 'j/mol')