def setUp(self):
"""
A function run before each unit test in this class.
"""
self.Tmin = 350.
self.Tmax = 1500.
self.Pmin = 1e-1
self.Pmax = 1e1
self.pressures = numpy.array([1e-1, 1e1])
self.comment = 'CH3 + C2H6 <=> CH4 + C2H5 (Baulch 2005)'
self.arrhenius = [
PDepArrhenius(
pressures=(self.pressures, "bar"),
arrhenius=[
Arrhenius(
A=(9.3e-16, "cm^3/(molecule*s)"),
n=0.0,
Ea=(4740 * constants.R * 0.001, "kJ/mol"),
T0=(1, "K"),
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
comment=self.comment,
),
Arrhenius(
A=(9.3e-14, "cm^3/(molecule*s)"),
n=0.0,
Ea=(4740 * constants.R * 0.001, "kJ/mol"),
T0=(1, "K"),
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
comment=self.comment,
),
],
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
Pmin=(self.Pmin, "bar"),
Pmax=(self.Pmax, "bar"),
comment=self.comment,
),
PDepArrhenius(
pressures=(self.pressures, "bar"),
arrhenius=[
Arrhenius(
A=(1.4e-11, "cm^3/(molecule*s)"),
n=0.0,
Ea=(11200 * constants.R * 0.001, "kJ/mol"),
T0=(1, "K"),
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
comment=self.comment,
),
Arrhenius(
A=(1.4e-9, "cm^3/(molecule*s)"),
n=0.0,
Ea=(11200 * constants.R * 0.001, "kJ/mol"),
T0=(1, "K"),
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
comment=self.comment,
),
],
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
Pmin=(self.Pmin, "bar"),
Pmax=(self.Pmax, "bar"),
comment=self.comment,
),
]
self.kinetics = MultiPDepArrhenius(
arrhenius=self.arrhenius,
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.Tmin = 350.0
self.Tmax = 1500.0
self.Pmin = 1e-1
self.Pmax = 1e1
self.pressures = numpy.array([1e-1, 1e1])
self.comment = "CH3 + C2H6 <=> CH4 + C2H5 (Baulch 2005)"
self.arrhenius = [
PDepArrhenius(
pressures=(self.pressures, "bar"),
arrhenius=[
Arrhenius(
A=(9.3e-16, "cm^3/(molecule*s)"),
n=0.0,
Ea=(4740 * constants.R * 0.001, "kJ/mol"),
T0=(1, "K"),
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
comment=self.comment,
),
Arrhenius(
A=(9.3e-14, "cm^3/(molecule*s)"),
n=0.0,
Ea=(4740 * constants.R * 0.001, "kJ/mol"),
T0=(1, "K"),
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
comment=self.comment,
),
],
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
Pmin=(self.Pmin, "bar"),
Pmax=(self.Pmax, "bar"),
comment=self.comment,
),
PDepArrhenius(
pressures=(self.pressures, "bar"),
arrhenius=[
Arrhenius(
A=(1.4e-11, "cm^3/(molecule*s)"),
n=0.0,
Ea=(11200 * constants.R * 0.001, "kJ/mol"),
T0=(1, "K"),
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
comment=self.comment,
),
Arrhenius(
A=(1.4e-9, "cm^3/(molecule*s)"),
n=0.0,
Ea=(11200 * constants.R * 0.001, "kJ/mol"),
T0=(1, "K"),
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
comment=self.comment,
),
],
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
Pmin=(self.Pmin, "bar"),
Pmax=(self.Pmax, "bar"),
comment=self.comment,
),
]
self.kinetics = MultiPDepArrhenius(
arrhenius=self.arrhenius,
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
Pmin=(self.Pmin, "bar"),
Pmax=(self.Pmax, "bar"),
comment=self.comment,
)
class TestMultiPDepArrhenius(unittest.TestCase):
"""
Contains unit tests of the :class:`MultiPDepArrhenius` class.
"""
def setUp(self):
"""
A function run before each unit test in this class.
"""
self.Tmin = 350.
self.Tmax = 1500.
self.Pmin = 1e-1
self.Pmax = 1e1
self.pressures = numpy.array([1e-1, 1e1])
self.comment = 'CH3 + C2H6 <=> CH4 + C2H5 (Baulch 2005)'
self.arrhenius = [
PDepArrhenius(
pressures=(self.pressures, "bar"),
arrhenius=[
Arrhenius(
A=(9.3e-16, "cm^3/(molecule*s)"),
n=0.0,
Ea=(4740 * constants.R * 0.001, "kJ/mol"),
T0=(1, "K"),
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
comment=self.comment,
),
Arrhenius(
A=(9.3e-14, "cm^3/(molecule*s)"),
n=0.0,
Ea=(4740 * constants.R * 0.001, "kJ/mol"),
T0=(1, "K"),
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
comment=self.comment,
),
],
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
Pmin=(self.Pmin, "bar"),
Pmax=(self.Pmax, "bar"),
comment=self.comment,
),
PDepArrhenius(
pressures=(self.pressures, "bar"),
arrhenius=[
Arrhenius(
A=(1.4e-11, "cm^3/(molecule*s)"),
n=0.0,
Ea=(11200 * constants.R * 0.001, "kJ/mol"),
T0=(1, "K"),
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
comment=self.comment,
),
Arrhenius(
A=(1.4e-9, "cm^3/(molecule*s)"),
n=0.0,
Ea=(11200 * constants.R * 0.001, "kJ/mol"),
T0=(1, "K"),
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
comment=self.comment,
),
],
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
Pmin=(self.Pmin, "bar"),
Pmax=(self.Pmax, "bar"),
comment=self.comment,
),
]
self.kinetics = MultiPDepArrhenius(
arrhenius=self.arrhenius,
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
Pmin=(self.Pmin, "bar"),
Pmax=(self.Pmax, "bar"),
comment=self.comment,
)
def test_arrhenius(self):
"""
Test that the MultiPDepArrhenius arrhenius property was properly set.
"""
self.assertEqual(self.kinetics.arrhenius, self.arrhenius)
def test_Tmin(self):
"""
Test that the MultiPDepArrhenius Tmin property was properly set.
"""
self.assertAlmostEqual(self.kinetics.Tmin.value_si, self.Tmin, 6)
def test_Tmax(self):
"""
Test that the MultiPDepArrhenius Tmax property was properly set.
"""
self.assertAlmostEqual(self.kinetics.Tmax.value_si, self.Tmax, 6)
def test_Pmin(self):
"""
Test that the MultiPDepArrhenius Pmin property was properly set.
"""
self.assertAlmostEqual(self.kinetics.Pmin.value_si * 1e-5, self.Pmin,
6)
def test_Pmax(self):
"""
Test that the MultiPDepArrhenius Pmax property was properly set.
"""
self.assertAlmostEqual(self.kinetics.Pmax.value_si * 1e-5, self.Pmax,
6)
def test_comment(self):
"""
Test that the MultiPDepArrhenius comment property was properly set.
"""
self.assertEqual(self.kinetics.comment, self.comment)
def test_isTemperatureValid(self):
"""
Test the MultiPDepArrhenius.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, False, False, False],
numpy.bool)
for T, valid in zip(Tdata, validdata):
valid0 = self.kinetics.isTemperatureValid(T)
self.assertEqual(valid0, valid)
def test_isPressureValid(self):
"""
Test the MultiPDepArrhenius.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 MultiPDepArrhenius.getRateCoefficient() method.
"""
Tlist = numpy.array(
[200, 400, 600, 800, 1000, 1200, 1400, 1600, 1800, 2000])
Plist = numpy.array([1e4, 1e5, 1e6])
kexplist = numpy.array([
[
2.85400e-08, 4.00384e-03, 2.73563e-01, 8.50699e+00,
1.20181e+02, 7.56312e+02, 2.84724e+03, 7.71702e+03,
1.67743e+04, 3.12290e+04
],
[
2.85400e-07, 4.00384e-02, 2.73563e+00, 8.50699e+01,
1.20181e+03, 7.56312e+03, 2.84724e+04, 7.71702e+04,
1.67743e+05, 3.12290e+05
],
[
2.85400e-06, 4.00384e-01, 2.73563e+01, 8.50699e+02,
1.20181e+04, 7.56312e+04, 2.84724e+05, 7.71702e+05,
1.67743e+06, 3.12290e+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_getRateCoefficient_diff_plist(self):
"""
Test the MultiPDepArrhenius.getRateCoefficient() when plists are different.
"""
# modify the MultiPDepArrhenius object with an additional entry
pressures = numpy.array([1e-1, 1e-1, 1e1])
self.kinetics.arrhenius[0].pressures = (pressures, "bar")
self.kinetics.arrhenius[0].arrhenius.insert(
0, self.kinetics.arrhenius[0].arrhenius[0])
Tlist = numpy.array(
[200, 400, 600, 800, 1000, 1200, 1400, 1600, 1800, 2000])
Plist = numpy.array([1e4, 1e5, 1e6])
kexplist = numpy.array([
[
2.85400e-08, 4.00384e-03, 2.73563e-01, 8.50699e+00,
1.20181e+02, 7.56312e+02, 2.84724e+03, 7.71702e+03,
1.67743e+04, 3.12290e+04
],
[
2.85400e-07, 4.00384e-02, 2.73563e+00, 8.50699e+01,
1.20181e+03, 7.56312e+03, 2.84724e+04, 7.71702e+04,
1.67743e+05, 3.12290e+05
],
[
2.85400e-06, 4.00384e-01, 2.73563e+01, 8.50699e+02,
1.20181e+04, 7.56312e+04, 2.84724e+05, 7.71702e+05,
1.67743e+06, 3.12290e+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 MultiPDepArrhenius object can be pickled and unpickled with
no loss of information.
"""
import cPickle
kinetics = cPickle.loads(cPickle.dumps(self.kinetics, -1))
self.assertEqual(len(self.kinetics.arrhenius), len(kinetics.arrhenius))
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 MultiPDepArrhenius object can be reconstructed from its
repr() output with no loss of information.
"""
kinetics = None
exec('kinetics = {0!r}'.format(self.kinetics))
self.assertEqual(len(self.kinetics.arrhenius), len(kinetics.arrhenius))
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_changeRate(self):
"""
Test the PDepMultiArrhenius.changeRate() method.
"""
Tlist = numpy.array([
300, 400, 500, 600, 700, 800, 900, 1000, 1100, 1200, 1300, 1400,
1500
])
k0list = numpy.array(
[self.kinetics.getRateCoefficient(T, 1e5) for T in Tlist])
self.kinetics.changeRate(2)
for T, kexp in zip(Tlist, k0list):
kact = self.kinetics.getRateCoefficient(T, 1e5)
self.assertAlmostEqual(2 * kexp, kact, delta=1e-6 * kexp)
class TestMultiPDepArrhenius(unittest.TestCase):
"""
Contains unit tests of the :class:`MultiPDepArrhenius` class.
"""
def setUp(self):
"""
A function run before each unit test in this class.
"""
self.Tmin = 350.0
self.Tmax = 1500.0
self.Pmin = 1e-1
self.Pmax = 1e1
self.pressures = numpy.array([1e-1, 1e1])
self.comment = "CH3 + C2H6 <=> CH4 + C2H5 (Baulch 2005)"
self.arrhenius = [
PDepArrhenius(
pressures=(self.pressures, "bar"),
arrhenius=[
Arrhenius(
A=(9.3e-16, "cm^3/(molecule*s)"),
n=0.0,
Ea=(4740 * constants.R * 0.001, "kJ/mol"),
T0=(1, "K"),
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
comment=self.comment,
),
Arrhenius(
A=(9.3e-14, "cm^3/(molecule*s)"),
n=0.0,
Ea=(4740 * constants.R * 0.001, "kJ/mol"),
T0=(1, "K"),
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
comment=self.comment,
),
],
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
Pmin=(self.Pmin, "bar"),
Pmax=(self.Pmax, "bar"),
comment=self.comment,
),
PDepArrhenius(
pressures=(self.pressures, "bar"),
arrhenius=[
Arrhenius(
A=(1.4e-11, "cm^3/(molecule*s)"),
n=0.0,
Ea=(11200 * constants.R * 0.001, "kJ/mol"),
T0=(1, "K"),
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
comment=self.comment,
),
Arrhenius(
A=(1.4e-9, "cm^3/(molecule*s)"),
n=0.0,
Ea=(11200 * constants.R * 0.001, "kJ/mol"),
T0=(1, "K"),
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
comment=self.comment,
),
],
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
Pmin=(self.Pmin, "bar"),
Pmax=(self.Pmax, "bar"),
comment=self.comment,
),
]
self.kinetics = MultiPDepArrhenius(
arrhenius=self.arrhenius,
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
Pmin=(self.Pmin, "bar"),
Pmax=(self.Pmax, "bar"),
comment=self.comment,
)
def test_arrhenius(self):
"""
Test that the MultiPDepArrhenius arrhenius property was properly set.
"""
self.assertEqual(self.kinetics.arrhenius, self.arrhenius)
def test_Tmin(self):
"""
Test that the MultiPDepArrhenius Tmin property was properly set.
"""
self.assertAlmostEqual(self.kinetics.Tmin.value_si, self.Tmin, 6)
def test_Tmax(self):
"""
Test that the MultiPDepArrhenius Tmax property was properly set.
"""
self.assertAlmostEqual(self.kinetics.Tmax.value_si, self.Tmax, 6)
def test_Pmin(self):
"""
Test that the MultiPDepArrhenius Pmin property was properly set.
"""
self.assertAlmostEqual(self.kinetics.Pmin.value_si * 1e-5, self.Pmin, 6)
def test_Pmax(self):
"""
Test that the MultiPDepArrhenius Pmax property was properly set.
"""
self.assertAlmostEqual(self.kinetics.Pmax.value_si * 1e-5, self.Pmax, 6)
def test_comment(self):
"""
Test that the MultiPDepArrhenius comment property was properly set.
"""
self.assertEqual(self.kinetics.comment, self.comment)
def test_isTemperatureValid(self):
"""
Test the MultiPDepArrhenius.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, False, False, False], numpy.bool)
for T, valid in zip(Tdata, validdata):
valid0 = self.kinetics.isTemperatureValid(T)
self.assertEqual(valid0, valid)
def test_isPressureValid(self):
"""
Test the MultiPDepArrhenius.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 MultiPDepArrhenius.getRateCoefficient() method.
"""
Tlist = numpy.array([200, 400, 600, 800, 1000, 1200, 1400, 1600, 1800, 2000])
Plist = numpy.array([1e4, 1e5, 1e6])
kexplist = numpy.array(
[
[
2.85400e-08,
4.00384e-03,
2.73563e-01,
8.50699e00,
1.20181e02,
7.56312e02,
2.84724e03,
7.71702e03,
1.67743e04,
3.12290e04,
],
[
2.85400e-07,
4.00384e-02,
2.73563e00,
8.50699e01,
1.20181e03,
7.56312e03,
2.84724e04,
7.71702e04,
1.67743e05,
3.12290e05,
],
[
2.85400e-06,
4.00384e-01,
2.73563e01,
8.50699e02,
1.20181e04,
7.56312e04,
2.84724e05,
7.71702e05,
1.67743e06,
3.12290e06,
],
]
).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 MultiPDepArrhenius object can be pickled and unpickled with
no loss of information.
"""
import cPickle
kinetics = cPickle.loads(cPickle.dumps(self.kinetics))
self.assertEqual(len(self.kinetics.arrhenius), len(kinetics.arrhenius))
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 MultiPDepArrhenius object can be reconstructed from its
repr() output with no loss of information.
"""
kinetics = None
exec("kinetics = {0!r}".format(self.kinetics))
self.assertEqual(len(self.kinetics.arrhenius), len(kinetics.arrhenius))
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)