def setUp(self):
"""
A function run before each unit test in this class.
"""
self.Tdata = numpy.array([300,400,500,600,700,800,900,1000,1500,2000], numpy.float64)
self.kdata = numpy.array([4.73e-19,3.93e-17,6.51e-16,4.60e-15,2.03e-14,6.28e-14,1.58e-13,3.31e-13,3.72e-12,1.49e-11], numpy.float64)
self.Tmin = 300.
self.Tmax = 3000.
self.comment = 'H + CH4 <=> H2 + CH3 (RPMD)'
self.kinetics = KineticsData(
Tdata = (self.Tdata,"K"),
kdata = (self.kdata,"cm^3/(molecule*s)"),
Tmin = (self.Tmin,"K"),
Tmax = (self.Tmax,"K"),
comment = self.comment,
)
def setUp(self):
"""
A function run before each unit test in this class.
"""
self.Tdata = numpy.array([300,400,500,600,700,800,900,1000,1500,2000], numpy.float64)
self.kdata = numpy.array([4.73e-19,3.93e-17,6.51e-16,4.60e-15,2.03e-14,6.28e-14,1.58e-13,3.31e-13,3.72e-12,1.49e-11], numpy.float64)
self.Tmin = 300.
self.Tmax = 3000.
self.comment = 'H + CH4 <=> H2 + CH3 (RPMD)'
self.kinetics = KineticsData(
Tdata = (self.Tdata,"K"),
kdata = (self.kdata,"cm^3/(molecule*s)"),
Tmin = (self.Tmin,"K"),
Tmax = (self.Tmax,"K"),
comment = self.comment,
)
class TestKineticsData(unittest.TestCase):
"""
Contains unit tests of the :class:`KineticsData` class.
"""
def setUp(self):
"""
A function run before each unit test in this class.
"""
self.Tdata = numpy.array([300,400,500,600,700,800,900,1000,1500,2000], numpy.float64)
self.kdata = numpy.array([4.73e-19,3.93e-17,6.51e-16,4.60e-15,2.03e-14,6.28e-14,1.58e-13,3.31e-13,3.72e-12,1.49e-11], numpy.float64)
self.Tmin = 300.
self.Tmax = 3000.
self.comment = 'H + CH4 <=> H2 + CH3 (RPMD)'
self.kinetics = KineticsData(
Tdata = (self.Tdata,"K"),
kdata = (self.kdata,"cm^3/(molecule*s)"),
Tmin = (self.Tmin,"K"),
Tmax = (self.Tmax,"K"),
comment = self.comment,
)
def test_Tdata(self):
"""
Test that the KineticsData Tdata property was properly set.
"""
self.assertEqual(self.kinetics.Tdata.value_si.shape, self.Tdata.shape)
for T, T0 in zip(self.kinetics.Tdata.value_si, self.Tdata):
self.assertAlmostEqual(T, T0, 4)
def test_kdata(self):
"""
Test that the KineticsData kdata property was properly set.
"""
self.assertEqual(self.kinetics.kdata.value_si.shape, self.kdata.shape)
for k, k0 in zip(self.kinetics.kdata.value_si, self.kdata):
k0 *= constants.Na * 1e-6
self.assertAlmostEqual(k, k0, delta=1e-6*k0)
def test_Tmin(self):
"""
Test that the KineticsData Tmin property was properly set.
"""
self.assertAlmostEqual(self.kinetics.Tmin.value_si, self.Tmin, 6)
def test_Tmax(self):
"""
Test that the KineticsData Tmax property was properly set.
"""
self.assertAlmostEqual(self.kinetics.Tmax.value_si, self.Tmax, 6)
def test_comment(self):
"""
Test that the KineticsData comment property was properly set.
"""
self.assertEqual(self.kinetics.comment, self.comment)
def test_isTemperatureValid(self):
"""
Test the KineticsData.isTemperatureValid() method.
"""
Tdata = numpy.array([200,400,600,800,1000,1200,1400,1600,1800,2000])
validdata = numpy.array([False,True,True,True,True,True,True,True,True,True], numpy.bool)
for T, valid in zip(Tdata, validdata):
valid0 = self.kinetics.isTemperatureValid(T)
self.assertEqual(valid0, valid)
def test_getRateCoefficient(self):
"""
Test the KineticsData.getRateCoefficient() method.
"""
Tlist = numpy.array([300,400,600,800,1000,1200,1400,1600,1800,2000])
kexplist = numpy.array([2.84847e-01, 2.36670e+01, 2.77019e+03, 3.78191e+04, 1.99333e+05, 5.24644e+05, 1.38086e+06, 2.95680e+06, 5.15086e+06, 8.97299e+06])
for T, kexp in zip(Tlist, kexplist):
kact = self.kinetics.getRateCoefficient(T)
self.assertAlmostEqual(kexp, kact, delta=1e-4*kexp)
def test_pickle(self):
"""
Test that a KineticsData object can be pickled and unpickled with no
loss of information.
"""
import cPickle
kinetics = cPickle.loads(cPickle.dumps(self.kinetics))
self.assertEqual(self.kinetics.Tdata.value.shape, kinetics.Tdata.value.shape)
for T, T0 in zip(self.kinetics.Tdata.value, kinetics.Tdata.value):
self.assertAlmostEqual(T, T0, 4)
self.assertEqual(self.kinetics.Tdata.units, kinetics.Tdata.units)
self.assertEqual(self.kinetics.kdata.value.shape, kinetics.kdata.value.shape)
for k, k0 in zip(self.kinetics.kdata.value, kinetics.kdata.value):
self.assertAlmostEqual(k, k0, 4)
self.assertEqual(self.kinetics.kdata.units, kinetics.kdata.units)
self.assertAlmostEqual(self.kinetics.Tmin.value, kinetics.Tmin.value, 4)
self.assertEqual(self.kinetics.Tmin.units, kinetics.Tmin.units)
self.assertAlmostEqual(self.kinetics.Tmax.value, kinetics.Tmax.value, 4)
self.assertEqual(self.kinetics.Tmax.units, kinetics.Tmax.units)
self.assertEqual(self.kinetics.comment, kinetics.comment)
def test_repr(self):
"""
Test that a KineticsData object can be reconstructed from its repr()
output with no loss of information.
"""
kinetics = None
exec('kinetics = {0!r}'.format(self.kinetics))
self.assertEqual(self.kinetics.Tdata.value.shape, kinetics.Tdata.value.shape)
for T, T0 in zip(self.kinetics.Tdata.value, kinetics.Tdata.value):
self.assertAlmostEqual(T, T0, 4)
self.assertEqual(self.kinetics.Tdata.units, kinetics.Tdata.units)
self.assertEqual(self.kinetics.kdata.value.shape, kinetics.kdata.value.shape)
for k, k0 in zip(self.kinetics.kdata.value, kinetics.kdata.value):
self.assertAlmostEqual(k, k0, 4)
self.assertEqual(self.kinetics.kdata.units, kinetics.kdata.units)
self.assertAlmostEqual(self.kinetics.Tmin.value, kinetics.Tmin.value, 4)
self.assertEqual(self.kinetics.Tmin.units, kinetics.Tmin.units)
self.assertAlmostEqual(self.kinetics.Tmax.value, kinetics.Tmax.value, 4)
self.assertEqual(self.kinetics.Tmax.units, kinetics.Tmax.units)
self.assertEqual(self.kinetics.comment, kinetics.comment)
class TestKineticsData(unittest.TestCase):
"""
Contains unit tests of the :class:`KineticsData` class.
"""
def setUp(self):
"""
A function run before each unit test in this class.
"""
self.Tdata = numpy.array([300,400,500,600,700,800,900,1000,1500,2000], numpy.float64)
self.kdata = numpy.array([4.73e-19,3.93e-17,6.51e-16,4.60e-15,2.03e-14,6.28e-14,1.58e-13,3.31e-13,3.72e-12,1.49e-11], numpy.float64)
self.Tmin = 300.
self.Tmax = 3000.
self.comment = 'H + CH4 <=> H2 + CH3 (RPMD)'
self.kinetics = KineticsData(
Tdata = (self.Tdata,"K"),
kdata = (self.kdata,"cm^3/(molecule*s)"),
Tmin = (self.Tmin,"K"),
Tmax = (self.Tmax,"K"),
comment = self.comment,
)
def test_Tdata(self):
"""
Test that the KineticsData Tdata property was properly set.
"""
self.assertEqual(self.kinetics.Tdata.value_si.shape, self.Tdata.shape)
for T, T0 in zip(self.kinetics.Tdata.value_si, self.Tdata):
self.assertAlmostEqual(T, T0, 4)
def test_kdata(self):
"""
Test that the KineticsData kdata property was properly set.
"""
self.assertEqual(self.kinetics.kdata.value_si.shape, self.kdata.shape)
for k, k0 in zip(self.kinetics.kdata.value_si, self.kdata):
k0 *= constants.Na * 1e-6
self.assertAlmostEqual(k, k0, delta=1e-6*k0)
def test_Tmin(self):
"""
Test that the KineticsData Tmin property was properly set.
"""
self.assertAlmostEqual(self.kinetics.Tmin.value_si, self.Tmin, 6)
def test_Tmax(self):
"""
Test that the KineticsData Tmax property was properly set.
"""
self.assertAlmostEqual(self.kinetics.Tmax.value_si, self.Tmax, 6)
def test_comment(self):
"""
Test that the KineticsData comment property was properly set.
"""
self.assertEqual(self.kinetics.comment, self.comment)
def test_isTemperatureValid(self):
"""
Test the KineticsData.isTemperatureValid() method.
"""
Tdata = numpy.array([200,400,600,800,1000,1200,1400,1600,1800,2000])
validdata = numpy.array([False,True,True,True,True,True,True,True,True,True], numpy.bool)
for T, valid in zip(Tdata, validdata):
valid0 = self.kinetics.isTemperatureValid(T)
self.assertEqual(valid0, valid)
def test_getRateCoefficient(self):
"""
Test the KineticsData.getRateCoefficient() method.
"""
Tlist = numpy.array([300,400,600,800,1000,1200,1400,1600,1800,2000])
kexplist = numpy.array([2.84847e-01, 2.36670e+01, 2.77019e+03, 3.78191e+04, 1.99333e+05, 5.24644e+05, 1.38086e+06, 2.95680e+06, 5.15086e+06, 8.97299e+06])
for T, kexp in zip(Tlist, kexplist):
kact = self.kinetics.getRateCoefficient(T)
self.assertAlmostEqual(kexp, kact, delta=1e-4*kexp)
def test_pickle(self):
"""
Test that a KineticsData object can be pickled and unpickled with no
loss of information.
"""
import cPickle
kinetics = cPickle.loads(cPickle.dumps(self.kinetics,-1))
self.assertEqual(self.kinetics.Tdata.value.shape, kinetics.Tdata.value.shape)
for T, T0 in zip(self.kinetics.Tdata.value, kinetics.Tdata.value):
self.assertAlmostEqual(T, T0, 4)
self.assertEqual(self.kinetics.Tdata.units, kinetics.Tdata.units)
self.assertEqual(self.kinetics.kdata.value.shape, kinetics.kdata.value.shape)
for k, k0 in zip(self.kinetics.kdata.value, kinetics.kdata.value):
self.assertAlmostEqual(k, k0, 4)
self.assertEqual(self.kinetics.kdata.units, kinetics.kdata.units)
self.assertAlmostEqual(self.kinetics.Tmin.value, kinetics.Tmin.value, 4)
self.assertEqual(self.kinetics.Tmin.units, kinetics.Tmin.units)
self.assertAlmostEqual(self.kinetics.Tmax.value, kinetics.Tmax.value, 4)
self.assertEqual(self.kinetics.Tmax.units, kinetics.Tmax.units)
self.assertEqual(self.kinetics.comment, kinetics.comment)
def test_repr(self):
"""
Test that a KineticsData object can be reconstructed from its repr()
output with no loss of information.
"""
kinetics = None
exec('kinetics = {0!r}'.format(self.kinetics))
self.assertEqual(self.kinetics.Tdata.value.shape, kinetics.Tdata.value.shape)
for T, T0 in zip(self.kinetics.Tdata.value, kinetics.Tdata.value):
self.assertAlmostEqual(T, T0, 4)
self.assertEqual(self.kinetics.Tdata.units, kinetics.Tdata.units)
self.assertEqual(self.kinetics.kdata.value.shape, kinetics.kdata.value.shape)
for k, k0 in zip(self.kinetics.kdata.value, kinetics.kdata.value):
self.assertAlmostEqual(k, k0, 4)
self.assertEqual(self.kinetics.kdata.units, kinetics.kdata.units)
self.assertAlmostEqual(self.kinetics.Tmin.value, kinetics.Tmin.value, 4)
self.assertEqual(self.kinetics.Tmin.units, kinetics.Tmin.units)
self.assertAlmostEqual(self.kinetics.Tmax.value, kinetics.Tmax.value, 4)
self.assertEqual(self.kinetics.Tmax.units, kinetics.Tmax.units)
self.assertEqual(self.kinetics.comment, kinetics.comment)