class TestSphericalTopRotor(unittest.TestCase):
"""
Contains unit tests of the SphericalTopRotor class.
"""
def setUp(self):
"""
A function run before each unit test in this class.
"""
self.inertia = 11.75
self.symmetry = 2
self.quantum = False
self.mode = SphericalTopRotor(
inertia=(self.inertia, "amu*angstrom^2"),
symmetry=self.symmetry,
quantum=self.quantum,
)
def test_getRotationalConstant(self):
"""
Test getting the SphericalTopRotor.rotationalConstant property.
"""
Bexp = 1.434692
Bact = self.mode.rotationalConstant.value_si
self.assertAlmostEqual(Bexp, Bact, 4)
def test_setRotationalConstant(self):
"""
Test setting the SphericalTopRotor.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
self.assertAlmostEqual(Iexp, Iact, 4)
def test_getLevelEnergy(self):
"""
Test the SphericalTopRotor.getLevelEnergy() method.
"""
B = self.mode.rotationalConstant.value_si * constants.h * constants.c * 100.
B *= constants.Na
for J in range(0, 100):
Eexp = B * J * (J + 1)
Eact = self.mode.getLevelEnergy(J)
if J == 0:
self.assertEqual(Eact, 0)
else:
self.assertAlmostEqual(Eexp, Eact, delta=1e-4 * Eexp)
def test_getLevelDegeneracy(self):
"""
Test the SphericalTopRotor.getLevelDegeneracy() method.
"""
for J in range(0, 100):
gexp = (2 * J + 1)**2
gact = self.mode.getLevelDegeneracy(J)
self.assertEqual(gexp, gact, '{0} != {1}'.format(gact, gexp))
def test_getPartitionFunction_classical(self):
"""
Test the SphericalTopRotor.getPartitionFunction() method for a classical
rotor.
"""
self.mode.quantum = False
Tlist = numpy.array([300, 500, 1000, 1500, 2000])
Qexplist = numpy.array([1552.74, 3340.97, 9449.69, 17360.2, 26727.8])
for T, Qexp in zip(Tlist, Qexplist):
Qact = self.mode.getPartitionFunction(T)
self.assertAlmostEqual(Qexp, Qact, delta=1e-4 * Qexp)
def test_getPartitionFunction_quantum(self):
"""
Test the SphericalTopRotor.getPartitionFunction() method for a quantum
rotor.
"""
self.mode.quantum = True
Tlist = numpy.array([300, 500, 1000, 1500, 2000])
Qexplist = numpy.array([1555.42, 3344.42, 9454.57, 17366.2, 26734.7])
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 SphericalTopRotor.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_getHeatCapacity_quantum(self):
"""
Test the SphericalTopRotor.getHeatCapacity() method using a quantum rotor.
"""
self.mode.quantum = True
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 SphericalTopRotor.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_getEnthalpy_quantum(self):
"""
Test the SphericalTopRotor.getEnthalpy() method using a quantum rotor.
"""
self.mode.quantum = True
Tlist = numpy.array([300, 500, 1000, 1500, 2000])
Hexplist = numpy.array([1.49828, 1.49897, 1.49948, 1.49966, 1.49974
]) * 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 SphericalTopRotor.getEntropy() method using a classical rotor.
"""
self.mode.quantum = False
Tlist = numpy.array([300, 500, 1000, 1500, 2000])
Sexplist = numpy.array([8.84778, 9.61402, 10.6537, 11.2619, 11.6935
]) * constants.R
for T, Sexp in zip(Tlist, Sexplist):
Sact = self.mode.getEntropy(T)
self.assertAlmostEqual(Sexp, Sact, delta=1e-4 * Sexp)
def test_getEntropy_quantum(self):
"""
Test the SphericalTopRotor.getEntropy() method using a quantum rotor.
"""
self.mode.quantum = True
Tlist = numpy.array([300, 500, 1000, 1500, 2000])
Sexplist = numpy.array([8.84778, 9.61402, 10.6537, 11.2619, 11.6935
]) * 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 SphericalTopRotor.getSumOfStates() method using a classical rotor.
"""
self.mode.quantum = False
Elist = numpy.arange(0, 2000 * 11.96, 1.0 * 11.96)
densStates = self.mode.getDensityOfStates(Elist)
sumStates = self.mode.getSumOfStates(Elist)
for n in range(20, len(Elist)):
self.assertAlmostEqual(
numpy.sum(densStates[0:n + 1]) / sumStates[n], 1.0, 1)
def test_getSumOfStates_quantum(self):
"""
Test the SphericalTopRotor.getSumOfStates() method using a quantum rotor.
"""
self.mode.quantum = True
Elist = numpy.arange(0, 2000 * 11.96, 1.0 * 11.96)
densStates = self.mode.getDensityOfStates(Elist)
sumStates = self.mode.getSumOfStates(Elist)
for n in range(1, len(Elist)):
self.assertAlmostEqual(
numpy.sum(densStates[0:n + 1]) / sumStates[n], 1.0, 3)
def test_getDensityOfStates_classical(self):
"""
Test the SphericalTopRotor.getDensityOfStates() method using a classical
rotor.
"""
self.mode.quantum = False
Tlist = numpy.array([300, 400, 500])
Elist = numpy.arange(0, 2000 * 11.96, 1.0 * 11.96)
for T in Tlist:
densStates = self.mode.getDensityOfStates(Elist)
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_getDensityOfStates_quantum(self):
"""
Test the SphericalTopRotor.getDensityOfStates() method using a quantum rotor.
"""
self.mode.quantum = True
Tlist = numpy.array([300, 400, 500])
Elist = numpy.arange(0, 4000 * 11.96, 2.0 * 11.96)
for T in Tlist:
densStates = self.mode.getDensityOfStates(Elist)
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 SphericalTopRotor object can be reconstructed from its
repr() output with no loss of information.
"""
mode = None
exec('mode = {0!r}'.format(self.mode))
self.assertAlmostEqual(self.mode.inertia.value, mode.inertia.value, 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 SphericalTopRotor object can be pickled and unpickled
with no loss of information.
"""
import cPickle
mode = cPickle.loads(cPickle.dumps(self.mode, -1))
self.assertAlmostEqual(self.mode.inertia.value, mode.inertia.value, 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 TestSphericalTopRotor(unittest.TestCase):
"""
Contains unit tests of the SphericalTopRotor class.
"""
def setUp(self):
"""
A function run before each unit test in this class.
"""
self.inertia = 11.75
self.symmetry = 2
self.quantum = False
self.mode = SphericalTopRotor(
inertia=(self.inertia, "amu*angstrom^2"), symmetry=self.symmetry, quantum=self.quantum
)
def test_getRotationalConstant(self):
"""
Test getting the SphericalTopRotor.rotationalConstant property.
"""
Bexp = 1.434692
Bact = self.mode.rotationalConstant.value_si
self.assertAlmostEqual(Bexp, Bact, 4)
def test_setRotationalConstant(self):
"""
Test setting the SphericalTopRotor.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
self.assertAlmostEqual(Iexp, Iact, 4)
def test_getLevelEnergy(self):
"""
Test the SphericalTopRotor.getLevelEnergy() method.
"""
B = self.mode.rotationalConstant.value_si * constants.h * constants.c * 100.0
B *= constants.Na
for J in range(0, 100):
Eexp = B * J * (J + 1)
Eact = self.mode.getLevelEnergy(J)
if J == 0:
self.assertEqual(Eact, 0)
else:
self.assertAlmostEqual(Eexp, Eact, delta=1e-4 * Eexp)
def test_getLevelDegeneracy(self):
"""
Test the SphericalTopRotor.getLevelDegeneracy() method.
"""
for J in range(0, 100):
gexp = (2 * J + 1) ** 2
gact = self.mode.getLevelDegeneracy(J)
self.assertEqual(gexp, gact, "{0} != {1}".format(gact, gexp))
def test_getPartitionFunction_classical(self):
"""
Test the SphericalTopRotor.getPartitionFunction() method for a classical
rotor.
"""
self.mode.quantum = False
Tlist = numpy.array([300, 500, 1000, 1500, 2000])
Qexplist = numpy.array([1552.74, 3340.97, 9449.69, 17360.2, 26727.8])
for T, Qexp in zip(Tlist, Qexplist):
Qact = self.mode.getPartitionFunction(T)
self.assertAlmostEqual(Qexp, Qact, delta=1e-4 * Qexp)
def test_getPartitionFunction_quantum(self):
"""
Test the SphericalTopRotor.getPartitionFunction() method for a quantum
rotor.
"""
self.mode.quantum = True
Tlist = numpy.array([300, 500, 1000, 1500, 2000])
Qexplist = numpy.array([1555.42, 3344.42, 9454.57, 17366.2, 26734.7])
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 SphericalTopRotor.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_getHeatCapacity_quantum(self):
"""
Test the SphericalTopRotor.getHeatCapacity() method using a quantum rotor.
"""
self.mode.quantum = True
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 SphericalTopRotor.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_getEnthalpy_quantum(self):
"""
Test the SphericalTopRotor.getEnthalpy() method using a quantum rotor.
"""
self.mode.quantum = True
Tlist = numpy.array([300, 500, 1000, 1500, 2000])
Hexplist = numpy.array([1.49828, 1.49897, 1.49948, 1.49966, 1.49974]) * 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 SphericalTopRotor.getEntropy() method using a classical rotor.
"""
self.mode.quantum = False
Tlist = numpy.array([300, 500, 1000, 1500, 2000])
Sexplist = numpy.array([8.84778, 9.61402, 10.6537, 11.2619, 11.6935]) * constants.R
for T, Sexp in zip(Tlist, Sexplist):
Sact = self.mode.getEntropy(T)
self.assertAlmostEqual(Sexp, Sact, delta=1e-4 * Sexp)
def test_getEntropy_quantum(self):
"""
Test the SphericalTopRotor.getEntropy() method using a quantum rotor.
"""
self.mode.quantum = True
Tlist = numpy.array([300, 500, 1000, 1500, 2000])
Sexplist = numpy.array([8.84778, 9.61402, 10.6537, 11.2619, 11.6935]) * 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 SphericalTopRotor.getSumOfStates() method using a classical rotor.
"""
self.mode.quantum = False
Elist = numpy.arange(0, 2000 * 11.96, 1.0 * 11.96)
densStates = self.mode.getDensityOfStates(Elist)
sumStates = self.mode.getSumOfStates(Elist)
for n in range(20, len(Elist)):
self.assertAlmostEqual(numpy.sum(densStates[0 : n + 1]) / sumStates[n], 1.0, 1)
def test_getSumOfStates_quantum(self):
"""
Test the SphericalTopRotor.getSumOfStates() method using a quantum rotor.
"""
self.mode.quantum = True
Elist = numpy.arange(0, 2000 * 11.96, 1.0 * 11.96)
densStates = self.mode.getDensityOfStates(Elist)
sumStates = self.mode.getSumOfStates(Elist)
for n in range(1, len(Elist)):
self.assertAlmostEqual(numpy.sum(densStates[0 : n + 1]) / sumStates[n], 1.0, 3)
def test_getDensityOfStates_classical(self):
"""
Test the SphericalTopRotor.getDensityOfStates() method using a classical
rotor.
"""
self.mode.quantum = False
Tlist = numpy.array([300, 400, 500])
Elist = numpy.arange(0, 2000 * 11.96, 1.0 * 11.96)
for T in Tlist:
densStates = self.mode.getDensityOfStates(Elist)
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_getDensityOfStates_quantum(self):
"""
Test the SphericalTopRotor.getDensityOfStates() method using a quantum rotor.
"""
self.mode.quantum = True
Tlist = numpy.array([300, 400, 500])
Elist = numpy.arange(0, 4000 * 11.96, 2.0 * 11.96)
for T in Tlist:
densStates = self.mode.getDensityOfStates(Elist)
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 SphericalTopRotor object can be reconstructed from its
repr() output with no loss of information.
"""
mode = None
exec("mode = {0!r}".format(self.mode))
self.assertAlmostEqual(self.mode.inertia.value, mode.inertia.value, 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 SphericalTopRotor object can be pickled and unpickled
with no loss of information.
"""
import cPickle
mode = cPickle.loads(cPickle.dumps(self.mode, -1))
self.assertAlmostEqual(self.mode.inertia.value, mode.inertia.value, 6)
self.assertEqual(self.mode.inertia.units, mode.inertia.units)
self.assertEqual(self.mode.symmetry, mode.symmetry)
self.assertEqual(self.mode.quantum, mode.quantum)
