class TestIdealGasTranslation(unittest.TestCase):
"""
Contains unit tests of the IdealGasTranslation class.
"""
def setUp(self):
"""
A function run before each unit test in this class.
"""
self.mass = 32.0
self.quantum = False
self.mode = IdealGasTranslation(
mass=(self.mass, "amu"),
quantum=self.quantum,
)
def test_getPartitionFunction_classical(self):
"""
Test the IdealGasTranslation.getPartitionFunction() method for a
classical translator.
"""
Tlist = numpy.array([300, 500, 1000, 1500, 2000])
Qexplist = numpy.array(
[7.22597e+06, 2.59130e+07, 1.46586e+08, 4.03944e+08, 8.29217e+08])
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 IdealGasTranslation.getHeatCapacity() method using a classical
translator.
"""
Tlist = numpy.array([300, 500, 1000, 1500, 2000])
Cvexplist = numpy.array([2.5, 2.5, 2.5, 2.5, 2.5]) * 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 IdealGasTranslation.getEnthalpy() method using a classical
translator.
"""
Tlist = numpy.array([300, 500, 1000, 1500, 2000])
Hexplist = numpy.array([2.5, 2.5, 2.5, 2.5, 2.5]) * 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 IdealGasTranslation.getEntropy() method using a classical
translator.
"""
Tlist = numpy.array([300, 500, 1000, 1500, 2000])
Sexplist = numpy.array([18.2932, 19.5703, 21.3031, 22.3168, 23.0360
]) * 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 IdealGasTranslation.getSumOfStates() method using a classical
translator.
"""
Elist = numpy.arange(0, 10000 * 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] < 1.25,
'{0} != {1}'.format(numpy.sum(densStates[0:n]), sumStates[n]))
def test_getDensityOfStates_classical(self):
"""
Test the IdealGasTranslation.getDensityOfStates() method using a
classical translator.
"""
Elist = numpy.arange(0, 10000 * 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-6 * Qexp)
def test_repr(self):
"""
Test that an IdealGasTranslation 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.mass.value, mode.mass.value, 6)
self.assertEqual(self.mode.mass.units, mode.mass.units)
self.assertEqual(self.mode.quantum, mode.quantum)
def test_pickle(self):
"""
Test that a IdealGasTranslation 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.mass.value, mode.mass.value, 6)
self.assertEqual(self.mode.mass.units, mode.mass.units)
self.assertEqual(self.mode.quantum, mode.quantum)
class TestIdealGasTranslation(unittest.TestCase):
"""
Contains unit tests of the IdealGasTranslation class.
"""
def setUp(self):
"""
A function run before each unit test in this class.
"""
self.mass = 32.0
self.quantum = False
self.mode = IdealGasTranslation(
mass = (self.mass,"amu"),
quantum = self.quantum,
)
def test_getPartitionFunction_classical(self):
"""
Test the IdealGasTranslation.getPartitionFunction() method for a
classical translator.
"""
Tlist = numpy.array([300,500,1000,1500,2000])
Qexplist = numpy.array([7.22597e+06, 2.59130e+07, 1.46586e+08, 4.03944e+08, 8.29217e+08])
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 IdealGasTranslation.getHeatCapacity() method using a classical
translator.
"""
Tlist = numpy.array([300,500,1000,1500,2000])
Cvexplist = numpy.array([2.5, 2.5, 2.5, 2.5, 2.5]) * 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 IdealGasTranslation.getEnthalpy() method using a classical
translator.
"""
Tlist = numpy.array([300,500,1000,1500,2000])
Hexplist = numpy.array([2.5, 2.5, 2.5, 2.5, 2.5]) * 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 IdealGasTranslation.getEntropy() method using a classical
translator.
"""
Tlist = numpy.array([300,500,1000,1500,2000])
Sexplist = numpy.array([18.2932, 19.5703, 21.3031, 22.3168, 23.0360]) * 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 IdealGasTranslation.getSumOfStates() method using a classical
translator.
"""
Elist = numpy.arange(0, 10000*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] < 1.25, '{0} != {1}'.format(numpy.sum(densStates[0:n]), sumStates[n]))
def test_getDensityOfStates_classical(self):
"""
Test the IdealGasTranslation.getDensityOfStates() method using a
classical translator.
"""
Elist = numpy.arange(0, 10000*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-6*Qexp)
def test_repr(self):
"""
Test that an IdealGasTranslation 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.mass.value, mode.mass.value, 6)
self.assertEqual(self.mode.mass.units, mode.mass.units)
self.assertEqual(self.mode.quantum, mode.quantum)
def test_pickle(self):
"""
Test that a IdealGasTranslation 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.mass.value, mode.mass.value, 6)
self.assertEqual(self.mode.mass.units, mode.mass.units)
self.assertEqual(self.mode.quantum, mode.quantum)
