def test_K(self):
"""
Test the creation of a temperature quantity with units of K.
"""
q = quantity.Temperature(1.0, "K")
self.assertAlmostEqual(q.value, 1.0, 6)
self.assertAlmostEqual(q.value_si, 1.0, delta=1e-6)
self.assertEqual(q.units, "K")
def test_degR(self):
"""
Test the creation of a temperature quantity with units of degrees R.
"""
q = quantity.Temperature(1.0, "degR")
self.assertAlmostEqual(q.value, 1.0, 6)
self.assertAlmostEqual(q.value_si, 5.0 / 9.0, delta=1e-6)
self.assertEqual(q.units, "degR")
def __init__(self, shapeIndex=None, epsilon=None, sigma=None, dipoleMoment=None, polarizability=None,
rotrelaxcollnum=None, comment=''):
self.shapeIndex = shapeIndex
try:
self.epsilon = Energy(epsilon)
except quantity.QuantityError:
self.epsilon = quantity.Temperature(epsilon)
self.epsilon.value_si *= constants.R
self.epsilon.units = 'kJ/mol'
self.sigma = Length(sigma)
self.dipoleMoment = DipoleMoment(dipoleMoment)
self.polarizability = Volume(polarizability)
self.rotrelaxcollnum = rotrelaxcollnum
self.comment = comment
def Tlist(self, value):
self._Tlist = quantity.Temperature(value)
def Tmax(self, value):
self._Tmax = quantity.Temperature(value)
def Tmin(self, value):
self._Tmin = quantity.Temperature(value)
def test_degR(self):
"""
Test the creation of a temperature quantity with units of degrees R.
"""
with self.assertRaises(NotImplementedError):
q = quantity.Temperature(1.0, "degR")