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.Pdata = numpy.array([1e-1,1e0,1e1], numpy.float64)
self.kdata = numpy.array([
[4.73e-21,3.93e-19,6.51e-18,4.60e-17,2.03e-16,6.28e-16,1.58e-15,3.31e-15,3.72e-14,1.49e-13],
[4.73e-20,3.93e-18,6.51e-17,4.60e-16,2.03e-15,6.28e-15,1.58e-14,3.31e-14,3.72e-13,1.49e-12],
[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).T
self.Tmin = 300.
self.Tmax = 3000.
self.Pmin = 1e-1
self.Pmax = 1e1
self.comment = ''
self.kinetics = PDepKineticsData(
Tdata = (self.Tdata,"K"),
Pdata = (self.Pdata,"bar"),
kdata = (self.kdata,"cm^3/(molecule*s)"),
Tmin = (self.Tmin,"K"),
Tmax = (self.Tmax,"K"),
Pmin = (self.Pmin,"bar"),
Pmax = (self.Pmax,"bar"),
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.Pdata = numpy.array([1e-1,1e0,1e1], numpy.float64)
self.kdata = numpy.array([
[4.73e-21,3.93e-19,6.51e-18,4.60e-17,2.03e-16,6.28e-16,1.58e-15,3.31e-15,3.72e-14,1.49e-13],
[4.73e-20,3.93e-18,6.51e-17,4.60e-16,2.03e-15,6.28e-15,1.58e-14,3.31e-14,3.72e-13,1.49e-12],
[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).T
self.Tmin = 300.
self.Tmax = 3000.
self.Pmin = 1e-1
self.Pmax = 1e1
self.comment = ''
self.kinetics = PDepKineticsData(
Tdata = (self.Tdata,"K"),
Pdata = (self.Pdata,"bar"),
kdata = (self.kdata,"cm^3/(molecule*s)"),
Tmin = (self.Tmin,"K"),
Tmax = (self.Tmax,"K"),
Pmin = (self.Pmin,"bar"),
Pmax = (self.Pmax,"bar"),
comment = self.comment,
)
class TestPDepKineticsData(unittest.TestCase):
"""
Contains unit tests of the :class:`PDepKineticsData` 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.Pdata = numpy.array([1e-1,1e0,1e1], numpy.float64)
self.kdata = numpy.array([
[4.73e-21,3.93e-19,6.51e-18,4.60e-17,2.03e-16,6.28e-16,1.58e-15,3.31e-15,3.72e-14,1.49e-13],
[4.73e-20,3.93e-18,6.51e-17,4.60e-16,2.03e-15,6.28e-15,1.58e-14,3.31e-14,3.72e-13,1.49e-12],
[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).T
self.Tmin = 300.
self.Tmax = 3000.
self.Pmin = 1e-1
self.Pmax = 1e1
self.comment = ''
self.kinetics = PDepKineticsData(
Tdata = (self.Tdata,"K"),
Pdata = (self.Pdata,"bar"),
kdata = (self.kdata,"cm^3/(molecule*s)"),
Tmin = (self.Tmin,"K"),
Tmax = (self.Tmax,"K"),
Pmin = (self.Pmin,"bar"),
Pmax = (self.Pmax,"bar"),
comment = self.comment,
)
def test_Tdata(self):
"""
Test that the PDepKineticsData 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_Pdata(self):
"""
Test that the PDepKineticsData Pdata property was properly set.
"""
self.assertEqual(self.kinetics.Pdata.value_si.shape, self.Pdata.shape)
for P, P0 in zip(self.kinetics.Pdata.value_si, self.Pdata):
self.assertAlmostEqual(P*1e-5, P0, 4)
def test_kdata(self):
"""
Test that the PDepKineticsData kdata property was properly set.
"""
self.assertEqual(self.kinetics.kdata.value_si.shape, self.kdata.shape)
for i in range(self.kdata.shape[0]):
for j in range(self.kdata.shape[1]):
k0 = self.kdata[i,j] * constants.Na * 1e-6
k = self.kinetics.kdata.value_si[i,j]
self.assertAlmostEqual(k, k0, delta=1e-6*k0)
def test_Tmin(self):
"""
Test that the PDepKineticsData Tmin property was properly set.
"""
self.assertAlmostEqual(self.kinetics.Tmin.value_si, self.Tmin, 6)
def test_Tmax(self):
"""
Test that the PDepKineticsData Tmax property was properly set.
"""
self.assertAlmostEqual(self.kinetics.Tmax.value_si, self.Tmax, 6)
def test_Pmin(self):
"""
Test that the PDepKineticsData Pmin property was properly set.
"""
self.assertAlmostEqual(self.kinetics.Pmin.value_si*1e-5, self.Pmin, 6)
def test_Pmax(self):
"""
Test that the PDepKineticsData Pmax property was properly set.
"""
self.assertAlmostEqual(self.kinetics.Pmax.value_si*1e-5, self.Pmax, 6)
def test_comment(self):
"""
Test that the PDepKineticsData comment property was properly set.
"""
self.assertEqual(self.kinetics.comment, self.comment)
def test_isTemperatureValid(self):
"""
Test the PDepKineticsData.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_isPressureValid(self):
"""
Test the PDepKineticsData.isPressureValid() method.
"""
Pdata = numpy.array([1e3,1e4,1e5,1e6,1e7])
validdata = numpy.array([False,True,True,True,False], numpy.bool)
for P, valid in zip(Pdata, validdata):
valid0 = self.kinetics.isPressureValid(P)
self.assertEqual(valid0, valid)
def test_getRateCoefficient(self):
"""
Test the PDepKineticsData.getRateCoefficient() method.
"""
Tlist = numpy.array([300,400,600,800,1000,1200,1400,1600,1800,2000])
Plist = numpy.array([1e4,1e5,1e6])
kexplist = numpy.array([
[2.84847e-03, 2.36670e-01, 2.77019e+01, 3.78191e+02, 1.99333e+03, 5.24644e+03, 1.38086e+04, 2.95680e+04, 5.15086e+04, 8.97299e+04],
[2.84847e-02, 2.36670e+00, 2.77019e+02, 3.78191e+03, 1.99333e+04, 5.24644e+04, 1.38086e+05, 2.95680e+05, 5.15086e+05, 8.97299e+05],
[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],
]).T
for i in range(Tlist.shape[0]):
for j in range(Plist.shape[0]):
kexp = kexplist[i,j]
kact = self.kinetics.getRateCoefficient(Tlist[i], Plist[j])
self.assertAlmostEqual(kexp, kact, delta=1e-4*kexp)
def test_pickle(self):
"""
Test that a PDepKineticsData 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.Pdata.value.shape, kinetics.Pdata.value.shape)
for P, P0 in zip(self.kinetics.Pdata.value, kinetics.Pdata.value):
self.assertAlmostEqual(P, P0, 4)
self.assertEqual(self.kinetics.Pdata.units, kinetics.Pdata.units)
self.assertEqual(self.kinetics.kdata.value.shape, kinetics.kdata.value.shape)
for i in range(self.kinetics.kdata.value.shape[0]):
for j in range(self.kinetics.kdata.value.shape[1]):
k0 = self.kinetics.kdata.value[i,j]
k = kinetics.kdata.value[i,j]
self.assertAlmostEqual(k, k0, delta=1e-6*k0)
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 PDepKineticsData 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.Pdata.value.shape, kinetics.Pdata.value.shape)
for P, P0 in zip(self.kinetics.Pdata.value, kinetics.Pdata.value):
self.assertAlmostEqual(P, P0, 4)
self.assertEqual(self.kinetics.Pdata.units, kinetics.Pdata.units)
self.assertEqual(self.kinetics.kdata.value.shape, kinetics.kdata.value.shape)
for i in range(self.kinetics.kdata.value.shape[0]):
for j in range(self.kinetics.kdata.value.shape[1]):
k0 = self.kinetics.kdata.value[i,j]
k = kinetics.kdata.value[i,j]
self.assertAlmostEqual(k, k0, delta=1e-6*k0)
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 TestPDepKineticsData(unittest.TestCase):
"""
Contains unit tests of the :class:`PDepKineticsData` 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.Pdata = numpy.array([1e-1,1e0,1e1], numpy.float64)
self.kdata = numpy.array([
[4.73e-21,3.93e-19,6.51e-18,4.60e-17,2.03e-16,6.28e-16,1.58e-15,3.31e-15,3.72e-14,1.49e-13],
[4.73e-20,3.93e-18,6.51e-17,4.60e-16,2.03e-15,6.28e-15,1.58e-14,3.31e-14,3.72e-13,1.49e-12],
[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).T
self.Tmin = 300.
self.Tmax = 3000.
self.Pmin = 1e-1
self.Pmax = 1e1
self.comment = ''
self.kinetics = PDepKineticsData(
Tdata = (self.Tdata,"K"),
Pdata = (self.Pdata,"bar"),
kdata = (self.kdata,"cm^3/(molecule*s)"),
Tmin = (self.Tmin,"K"),
Tmax = (self.Tmax,"K"),
Pmin = (self.Pmin,"bar"),
Pmax = (self.Pmax,"bar"),
comment = self.comment,
)
def test_Tdata(self):
"""
Test that the PDepKineticsData 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_Pdata(self):
"""
Test that the PDepKineticsData Pdata property was properly set.
"""
self.assertEqual(self.kinetics.Pdata.value_si.shape, self.Pdata.shape)
for P, P0 in zip(self.kinetics.Pdata.value_si, self.Pdata):
self.assertAlmostEqual(P*1e-5, P0, 4)
def test_kdata(self):
"""
Test that the PDepKineticsData kdata property was properly set.
"""
self.assertEqual(self.kinetics.kdata.value_si.shape, self.kdata.shape)
for i in range(self.kdata.shape[0]):
for j in range(self.kdata.shape[1]):
k0 = self.kdata[i,j] * constants.Na * 1e-6
k = self.kinetics.kdata.value_si[i,j]
self.assertAlmostEqual(k, k0, delta=1e-6*k0)
def test_Tmin(self):
"""
Test that the PDepKineticsData Tmin property was properly set.
"""
self.assertAlmostEqual(self.kinetics.Tmin.value_si, self.Tmin, 6)
def test_Tmax(self):
"""
Test that the PDepKineticsData Tmax property was properly set.
"""
self.assertAlmostEqual(self.kinetics.Tmax.value_si, self.Tmax, 6)
def test_Pmin(self):
"""
Test that the PDepKineticsData Pmin property was properly set.
"""
self.assertAlmostEqual(self.kinetics.Pmin.value_si*1e-5, self.Pmin, 6)
def test_Pmax(self):
"""
Test that the PDepKineticsData Pmax property was properly set.
"""
self.assertAlmostEqual(self.kinetics.Pmax.value_si*1e-5, self.Pmax, 6)
def test_comment(self):
"""
Test that the PDepKineticsData comment property was properly set.
"""
self.assertEqual(self.kinetics.comment, self.comment)
def test_isTemperatureValid(self):
"""
Test the PDepKineticsData.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_isPressureValid(self):
"""
Test the PDepKineticsData.isPressureValid() method.
"""
Pdata = numpy.array([1e3,1e4,1e5,1e6,1e7])
validdata = numpy.array([False,True,True,True,False], numpy.bool)
for P, valid in zip(Pdata, validdata):
valid0 = self.kinetics.isPressureValid(P)
self.assertEqual(valid0, valid)
def test_getRateCoefficient(self):
"""
Test the PDepKineticsData.getRateCoefficient() method.
"""
Tlist = numpy.array([300,400,600,800,1000,1200,1400,1600,1800,2000])
Plist = numpy.array([1e4,1e5,1e6])
kexplist = numpy.array([
[2.84847e-03, 2.36670e-01, 2.77019e+01, 3.78191e+02, 1.99333e+03, 5.24644e+03, 1.38086e+04, 2.95680e+04, 5.15086e+04, 8.97299e+04],
[2.84847e-02, 2.36670e+00, 2.77019e+02, 3.78191e+03, 1.99333e+04, 5.24644e+04, 1.38086e+05, 2.95680e+05, 5.15086e+05, 8.97299e+05],
[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],
]).T
for i in range(Tlist.shape[0]):
for j in range(Plist.shape[0]):
kexp = kexplist[i,j]
kact = self.kinetics.getRateCoefficient(Tlist[i], Plist[j])
self.assertAlmostEqual(kexp, kact, delta=1e-4*kexp)
def test_pickle(self):
"""
Test that a PDepKineticsData 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.Pdata.value.shape, kinetics.Pdata.value.shape)
for P, P0 in zip(self.kinetics.Pdata.value, kinetics.Pdata.value):
self.assertAlmostEqual(P, P0, 4)
self.assertEqual(self.kinetics.Pdata.units, kinetics.Pdata.units)
self.assertEqual(self.kinetics.kdata.value.shape, kinetics.kdata.value.shape)
for i in range(self.kinetics.kdata.value.shape[0]):
for j in range(self.kinetics.kdata.value.shape[1]):
k0 = self.kinetics.kdata.value[i,j]
k = kinetics.kdata.value[i,j]
self.assertAlmostEqual(k, k0, delta=1e-6*k0)
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 PDepKineticsData 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.Pdata.value.shape, kinetics.Pdata.value.shape)
for P, P0 in zip(self.kinetics.Pdata.value, kinetics.Pdata.value):
self.assertAlmostEqual(P, P0, 4)
self.assertEqual(self.kinetics.Pdata.units, kinetics.Pdata.units)
self.assertEqual(self.kinetics.kdata.value.shape, kinetics.kdata.value.shape)
for i in range(self.kinetics.kdata.value.shape[0]):
for j in range(self.kinetics.kdata.value.shape[1]):
k0 = self.kinetics.kdata.value[i,j]
k = kinetics.kdata.value[i,j]
self.assertAlmostEqual(k, k0, delta=1e-6*k0)
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)
