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)