class TestNonlinearRotor(unittest.TestCase):
"""
Contains unit tests of the NonlinearRotor class.
"""
def setUp(self):
"""
A function run before each unit test in this class.
"""
self.inertia = numpy.array([3.415, 16.65, 20.07])
self.symmetry = 4
self.quantum = False
self.mode = NonlinearRotor(
inertia=(self.inertia, "amu*angstrom^2"),
symmetry=self.symmetry,
quantum=self.quantum,
)
def test_getRotationalConstant(self):
"""
Test getting the NonlinearRotor.rotationalConstant property.
"""
Bexp = numpy.array([4.93635, 1.0125, 0.839942])
Bact = self.mode.rotationalConstant.value_si
for B0, B in zip(Bexp, Bact):
self.assertAlmostEqual(B0, B, 4)
def test_setRotationalConstant(self):
"""
Test setting the NonlinearRotor.rotationalConstant property.
"""
B = self.mode.rotationalConstant
B.value_si *= 2
self.mode.rotationalConstant = B
Iexp = 0.5 * self.inertia
Iact = self.mode.inertia.value_si * constants.Na * 1e23
for I0, I in zip(Iexp, Iact):
self.assertAlmostEqual(I0, I, 4)
def test_getPartitionFunction_classical(self):
"""
Test the NonlinearRotor.getPartitionFunction() method for a classical
rotor.
"""
self.mode.quantum = False
Tlist = numpy.array([300, 500, 1000, 1500, 2000])
Qexplist = numpy.array([651.162, 1401.08, 3962.84, 7280.21, 11208.6])
for T, Qexp in zip(Tlist, Qexplist):
Qact = self.mode.getPartitionFunction(T)
self.assertAlmostEqual(Qexp, Qact, delta=1e-4 * Qexp)
def test_getHeatCapacity_classical(self):
"""
Test the NonlinearRotor.getHeatCapacity() method using a classical
rotor.
"""
self.mode.quantum = False
Tlist = numpy.array([300, 500, 1000, 1500, 2000])
Cvexplist = numpy.array([1.5, 1.5, 1.5, 1.5, 1.5]) * constants.R
for T, Cvexp in zip(Tlist, Cvexplist):
Cvact = self.mode.getHeatCapacity(T)
self.assertAlmostEqual(Cvexp, Cvact, delta=1e-4 * Cvexp)
def test_getEnthalpy_classical(self):
"""
Test the NonlinearRotor.getEnthalpy() method using a classical rotor.
"""
self.mode.quantum = False
Tlist = numpy.array([300, 500, 1000, 1500, 2000])
Hexplist = numpy.array([1.5, 1.5, 1.5, 1.5, 1.5]) * constants.R * Tlist
for T, Hexp in zip(Tlist, Hexplist):
Hact = self.mode.getEnthalpy(T)
self.assertAlmostEqual(Hexp, Hact, delta=1e-4 * Hexp)
def test_getEntropy_classical(self):
"""
Test the NonlinearRotor.getEntropy() method using a classical rotor.
"""
self.mode.quantum = False
Tlist = numpy.array([300, 500, 1000, 1500, 2000])
Sexplist = numpy.array([7.97876, 8.74500, 9.78472, 10.3929, 10.8244
]) * constants.R
for T, Sexp in zip(Tlist, Sexplist):
Sact = self.mode.getEntropy(T)
self.assertAlmostEqual(Sexp, Sact, delta=1e-4 * Sexp)
def test_getSumOfStates_classical(self):
"""
Test the NonlinearRotor.getSumOfStates() method using a classical rotor.
"""
self.mode.quantum = False
Elist = numpy.arange(0, 1000 * 11.96, 1 * 11.96)
sumStates = self.mode.getSumOfStates(Elist)
densStates = self.mode.getDensityOfStates(Elist)
for n in range(10, len(Elist)):
self.assertTrue(
0.8 < numpy.sum(densStates[0:n]) / sumStates[n] < 1.25,
'{0} != {1}'.format(numpy.sum(densStates[0:n]), sumStates[n]))
def test_getDensityOfStates_classical(self):
"""
Test the NonlinearRotor.getDensityOfStates() method using a classical
rotor.
"""
self.mode.quantum = False
Elist = numpy.arange(0, 1000 * 11.96, 1 * 11.96)
densStates = self.mode.getDensityOfStates(Elist)
T = 100
Qact = numpy.sum(densStates * numpy.exp(-Elist / constants.R / T))
Qexp = self.mode.getPartitionFunction(T)
self.assertAlmostEqual(Qexp, Qact, delta=1e-2 * Qexp)
def test_repr(self):
"""
Test that a NonlinearRotor object can be reconstructed from its
repr() output with no loss of information.
"""
mode = None
exec('mode = {0!r}'.format(self.mode))
self.assertEqual(self.mode.inertia.value.shape,
mode.inertia.value.shape)
for I0, I in zip(self.mode.inertia.value, mode.inertia.value):
self.assertAlmostEqual(I0, I, 6)
self.assertEqual(self.mode.inertia.units, mode.inertia.units)
self.assertEqual(self.mode.symmetry, mode.symmetry)
self.assertEqual(self.mode.quantum, mode.quantum)
def test_pickle(self):
"""
Test that a NonlinearRotor object can be pickled and unpickled with
no loss of information.
"""
import cPickle
mode = cPickle.loads(cPickle.dumps(self.mode, -1))
self.assertEqual(self.mode.inertia.value.shape,
mode.inertia.value.shape)
for I0, I in zip(self.mode.inertia.value, mode.inertia.value):
self.assertAlmostEqual(I0, I, 6)
self.assertEqual(self.mode.inertia.units, mode.inertia.units)
self.assertEqual(self.mode.symmetry, mode.symmetry)
self.assertEqual(self.mode.quantum, mode.quantum)
class TestNonlinearRotor(unittest.TestCase):
"""
Contains unit tests of the NonlinearRotor class.
"""
def setUp(self):
"""
A function run before each unit test in this class.
"""
self.inertia = numpy.array([3.415, 16.65, 20.07])
self.symmetry = 4
self.quantum = False
self.mode = NonlinearRotor(
inertia=(self.inertia, "amu*angstrom^2"), symmetry=self.symmetry, quantum=self.quantum
)
def test_getRotationalConstant(self):
"""
Test getting the NonlinearRotor.rotationalConstant property.
"""
Bexp = numpy.array([4.93635, 1.0125, 0.839942])
Bact = self.mode.rotationalConstant.value_si
for B0, B in zip(Bexp, Bact):
self.assertAlmostEqual(B0, B, 4)
def test_setRotationalConstant(self):
"""
Test setting the NonlinearRotor.rotationalConstant property.
"""
B = self.mode.rotationalConstant
B.value_si *= 2
self.mode.rotationalConstant = B
Iexp = 0.5 * self.inertia
Iact = self.mode.inertia.value_si * constants.Na * 1e23
for I0, I in zip(Iexp, Iact):
self.assertAlmostEqual(I0, I, 4)
def test_getPartitionFunction_classical(self):
"""
Test the NonlinearRotor.getPartitionFunction() method for a classical
rotor.
"""
self.mode.quantum = False
Tlist = numpy.array([300, 500, 1000, 1500, 2000])
Qexplist = numpy.array([651.162, 1401.08, 3962.84, 7280.21, 11208.6])
for T, Qexp in zip(Tlist, Qexplist):
Qact = self.mode.getPartitionFunction(T)
self.assertAlmostEqual(Qexp, Qact, delta=1e-4 * Qexp)
def test_getHeatCapacity_classical(self):
"""
Test the NonlinearRotor.getHeatCapacity() method using a classical
rotor.
"""
self.mode.quantum = False
Tlist = numpy.array([300, 500, 1000, 1500, 2000])
Cvexplist = numpy.array([1.5, 1.5, 1.5, 1.5, 1.5]) * constants.R
for T, Cvexp in zip(Tlist, Cvexplist):
Cvact = self.mode.getHeatCapacity(T)
self.assertAlmostEqual(Cvexp, Cvact, delta=1e-4 * Cvexp)
def test_getEnthalpy_classical(self):
"""
Test the NonlinearRotor.getEnthalpy() method using a classical rotor.
"""
self.mode.quantum = False
Tlist = numpy.array([300, 500, 1000, 1500, 2000])
Hexplist = numpy.array([1.5, 1.5, 1.5, 1.5, 1.5]) * constants.R * Tlist
for T, Hexp in zip(Tlist, Hexplist):
Hact = self.mode.getEnthalpy(T)
self.assertAlmostEqual(Hexp, Hact, delta=1e-4 * Hexp)
def test_getEntropy_classical(self):
"""
Test the NonlinearRotor.getEntropy() method using a classical rotor.
"""
self.mode.quantum = False
Tlist = numpy.array([300, 500, 1000, 1500, 2000])
Sexplist = numpy.array([7.97876, 8.74500, 9.78472, 10.3929, 10.8244]) * constants.R
for T, Sexp in zip(Tlist, Sexplist):
Sact = self.mode.getEntropy(T)
self.assertAlmostEqual(Sexp, Sact, delta=1e-4 * Sexp)
def test_getSumOfStates_classical(self):
"""
Test the NonlinearRotor.getSumOfStates() method using a classical rotor.
"""
self.mode.quantum = False
Elist = numpy.arange(0, 1000 * 11.96, 1 * 11.96)
sumStates = self.mode.getSumOfStates(Elist)
densStates = self.mode.getDensityOfStates(Elist)
for n in range(10, len(Elist)):
self.assertTrue(
0.8 < numpy.sum(densStates[0:n]) / sumStates[n] < 1.25,
"{0} != {1}".format(numpy.sum(densStates[0:n]), sumStates[n]),
)
def test_getDensityOfStates_classical(self):
"""
Test the NonlinearRotor.getDensityOfStates() method using a classical
rotor.
"""
self.mode.quantum = False
Elist = numpy.arange(0, 1000 * 11.96, 1 * 11.96)
densStates = self.mode.getDensityOfStates(Elist)
T = 100
Qact = numpy.sum(densStates * numpy.exp(-Elist / constants.R / T))
Qexp = self.mode.getPartitionFunction(T)
self.assertAlmostEqual(Qexp, Qact, delta=1e-2 * Qexp)
def test_repr(self):
"""
Test that a NonlinearRotor object can be reconstructed from its
repr() output with no loss of information.
"""
mode = None
exec("mode = {0!r}".format(self.mode))
self.assertEqual(self.mode.inertia.value.shape, mode.inertia.value.shape)
for I0, I in zip(self.mode.inertia.value, mode.inertia.value):
self.assertAlmostEqual(I0, I, 6)
self.assertEqual(self.mode.inertia.units, mode.inertia.units)
self.assertEqual(self.mode.symmetry, mode.symmetry)
self.assertEqual(self.mode.quantum, mode.quantum)
def test_pickle(self):
"""
Test that a NonlinearRotor object can be pickled and unpickled with
no loss of information.
"""
import cPickle
mode = cPickle.loads(cPickle.dumps(self.mode, -1))
self.assertEqual(self.mode.inertia.value.shape, mode.inertia.value.shape)
for I0, I in zip(self.mode.inertia.value, mode.inertia.value):
self.assertAlmostEqual(I0, I, 6)
self.assertEqual(self.mode.inertia.units, mode.inertia.units)
self.assertEqual(self.mode.symmetry, mode.symmetry)
self.assertEqual(self.mode.quantum, mode.quantum)
