def setUp(self):
"""
A function run before each unit test in this class.
"""
self.A = 1.0e12
self.n = 0.5
self.alpha = 0.5
self.E0 = 41.84
self.Tmin = 300.
self.Tmax = 3000.
self.comment = 'C2H6'
self.arrhenius = ArrheniusEP(
A=(self.A, "cm^3/(mol*s)"),
n=self.n,
alpha=self.alpha,
E0=(self.E0, "kJ/mol"),
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.A = 1.0e12
self.n = 0.5
self.alpha = 0.5
self.E0 = 41.84
self.Tmin = 300.0
self.Tmax = 3000.0
self.comment = "C2H6"
self.arrhenius = ArrheniusEP(
A=(self.A, "cm^3/(mol*s)"),
n=self.n,
alpha=self.alpha,
E0=(self.E0, "kJ/mol"),
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
comment=self.comment,
)
class TestArrheniusEP(unittest.TestCase):
"""
Contains unit tests of the :class:`ArrheniusEP` class.
"""
def setUp(self):
"""
A function run before each unit test in this class.
"""
self.A = 1.0e12
self.n = 0.5
self.alpha = 0.5
self.E0 = 41.84
self.Tmin = 300.
self.Tmax = 3000.
self.comment = 'C2H6'
self.arrhenius = ArrheniusEP(
A=(self.A, "cm^3/(mol*s)"),
n=self.n,
alpha=self.alpha,
E0=(self.E0, "kJ/mol"),
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
comment=self.comment,
)
def test_A(self):
"""
Test that the ArrheniusEP A property was properly set.
"""
self.assertAlmostEqual(self.arrhenius.A.value_si * 1e6,
self.A,
delta=1e0)
def test_n(self):
"""
Test that the ArrheniusEP n property was properly set.
"""
self.assertAlmostEqual(self.arrhenius.n.value_si, self.n, 6)
def test_alpha(self):
"""
Test that the ArrheniusEP alpha property was properly set.
"""
self.assertAlmostEqual(self.arrhenius.alpha.value_si, self.alpha, 6)
def test_E0(self):
"""
Test that the ArrheniusEP E0 property was properly set.
"""
self.assertAlmostEqual(self.arrhenius.E0.value_si * 0.001, self.E0, 6)
def test_Tmin(self):
"""
Test that the ArrheniusEP Tmin property was properly set.
"""
self.assertAlmostEqual(self.arrhenius.Tmin.value_si, self.Tmin, 6)
def test_Tmax(self):
"""
Test that the ArrheniusEP Tmax property was properly set.
"""
self.assertAlmostEqual(self.arrhenius.Tmax.value_si, self.Tmax, 6)
def test_comment(self):
"""
Test that the ArrheniusEP comment property was properly set.
"""
self.assertEqual(self.arrhenius.comment, self.comment)
def test_isTemperatureValid(self):
"""
Test the ArrheniusEP.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.arrhenius.isTemperatureValid(T)
self.assertEqual(valid0, valid)
def test_getRateCoefficient(self):
"""
Test the ArrheniusEP.getRateCoefficient() method.
"""
Tlist = numpy.array(
[200, 400, 600, 800, 1000, 1200, 1400, 1600, 1800, 2000])
kexplist = numpy.array([
1.6721e-4, 6.8770e1, 5.5803e3, 5.2448e4, 2.0632e5, 5.2285e5,
1.0281e6, 1.7225e6, 2.5912e6, 3.6123e6
])
for T, kexp in zip(Tlist, kexplist):
kact = self.arrhenius.getRateCoefficient(T, )
self.assertAlmostEqual(kexp, kact, delta=1e-4 * kexp)
def test_pickle(self):
"""
Test that an ArrheniusEP object can be pickled and unpickled with no loss
of information.
"""
import cPickle
arrhenius = cPickle.loads(cPickle.dumps(self.arrhenius, -1))
self.assertAlmostEqual(self.arrhenius.A.value,
arrhenius.A.value,
delta=1e0)
self.assertEqual(self.arrhenius.A.units, arrhenius.A.units)
self.assertAlmostEqual(self.arrhenius.n.value, arrhenius.n.value, 4)
self.assertAlmostEqual(self.arrhenius.alpha.value,
arrhenius.alpha.value, 4)
self.assertAlmostEqual(self.arrhenius.E0.value, arrhenius.E0.value, 4)
self.assertEqual(self.arrhenius.E0.units, arrhenius.E0.units)
self.assertAlmostEqual(self.arrhenius.Tmin.value, arrhenius.Tmin.value,
4)
self.assertEqual(self.arrhenius.Tmin.units, arrhenius.Tmin.units)
self.assertAlmostEqual(self.arrhenius.Tmax.value, arrhenius.Tmax.value,
4)
self.assertEqual(self.arrhenius.Tmax.units, arrhenius.Tmax.units)
self.assertEqual(self.arrhenius.comment, arrhenius.comment)
def test_repr(self):
"""
Test that an ArrheniusEP object can be reconstructed from its repr()
output with no loss of information.
"""
arrhenius = None
exec('arrhenius = {0!r}'.format(self.arrhenius))
self.assertAlmostEqual(self.arrhenius.A.value,
arrhenius.A.value,
delta=1e0)
self.assertEqual(self.arrhenius.A.units, arrhenius.A.units)
self.assertAlmostEqual(self.arrhenius.n.value, arrhenius.n.value, 4)
self.assertAlmostEqual(self.arrhenius.alpha.value,
arrhenius.alpha.value, 4)
self.assertAlmostEqual(self.arrhenius.E0.value, arrhenius.E0.value, 4)
self.assertEqual(self.arrhenius.E0.units, arrhenius.E0.units)
self.assertAlmostEqual(self.arrhenius.Tmin.value, arrhenius.Tmin.value,
4)
self.assertEqual(self.arrhenius.Tmin.units, arrhenius.Tmin.units)
self.assertAlmostEqual(self.arrhenius.Tmax.value, arrhenius.Tmax.value,
4)
self.assertEqual(self.arrhenius.Tmax.units, arrhenius.Tmax.units)
self.assertEqual(self.arrhenius.comment, arrhenius.comment)
def test_changeRate(self):
"""
Test the ArrheniusEP.changeRate() method.
"""
Tlist = numpy.array([
300, 400, 500, 600, 700, 800, 900, 1000, 1100, 1200, 1300, 1400,
1500
])
k0list = numpy.array(
[self.arrhenius.getRateCoefficient(T) for T in Tlist])
self.arrhenius.changeRate(2)
for T, kexp in zip(Tlist, k0list):
kact = self.arrhenius.getRateCoefficient(T)
self.assertAlmostEqual(2 * kexp, kact, delta=1e-6 * kexp)
class TestArrheniusEP(unittest.TestCase):
"""
Contains unit tests of the :class:`ArrheniusEP` class.
"""
def setUp(self):
"""
A function run before each unit test in this class.
"""
self.A = 1.0e12
self.n = 0.5
self.alpha = 0.5
self.E0 = 41.84
self.Tmin = 300.0
self.Tmax = 3000.0
self.comment = "C2H6"
self.arrhenius = ArrheniusEP(
A=(self.A, "cm^3/(mol*s)"),
n=self.n,
alpha=self.alpha,
E0=(self.E0, "kJ/mol"),
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
comment=self.comment,
)
def test_A(self):
"""
Test that the ArrheniusEP A property was properly set.
"""
self.assertAlmostEqual(self.arrhenius.A.value_si * 1e6, self.A, delta=1e0)
def test_n(self):
"""
Test that the ArrheniusEP n property was properly set.
"""
self.assertAlmostEqual(self.arrhenius.n.value_si, self.n, 6)
def test_alpha(self):
"""
Test that the ArrheniusEP alpha property was properly set.
"""
self.assertAlmostEqual(self.arrhenius.alpha.value_si, self.alpha, 6)
def test_E0(self):
"""
Test that the ArrheniusEP E0 property was properly set.
"""
self.assertAlmostEqual(self.arrhenius.E0.value_si * 0.001, self.E0, 6)
def test_Tmin(self):
"""
Test that the ArrheniusEP Tmin property was properly set.
"""
self.assertAlmostEqual(self.arrhenius.Tmin.value_si, self.Tmin, 6)
def test_Tmax(self):
"""
Test that the ArrheniusEP Tmax property was properly set.
"""
self.assertAlmostEqual(self.arrhenius.Tmax.value_si, self.Tmax, 6)
def test_comment(self):
"""
Test that the ArrheniusEP comment property was properly set.
"""
self.assertEqual(self.arrhenius.comment, self.comment)
def test_isTemperatureValid(self):
"""
Test the ArrheniusEP.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.arrhenius.isTemperatureValid(T)
self.assertEqual(valid0, valid)
def test_getRateCoefficient(self):
"""
Test the ArrheniusEP.getRateCoefficient() method.
"""
Tlist = numpy.array([200, 400, 600, 800, 1000, 1200, 1400, 1600, 1800, 2000])
kexplist = numpy.array(
[1.6721e-4, 6.8770e1, 5.5803e3, 5.2448e4, 2.0632e5, 5.2285e5, 1.0281e6, 1.7225e6, 2.5912e6, 3.6123e6]
)
for T, kexp in zip(Tlist, kexplist):
kact = self.arrhenius.getRateCoefficient(T)
self.assertAlmostEqual(kexp, kact, delta=1e-4 * kexp)
def test_pickle(self):
"""
Test that an ArrheniusEP object can be pickled and unpickled with no loss
of information.
"""
import cPickle
arrhenius = cPickle.loads(cPickle.dumps(self.arrhenius))
self.assertAlmostEqual(self.arrhenius.A.value, arrhenius.A.value, delta=1e0)
self.assertEqual(self.arrhenius.A.units, arrhenius.A.units)
self.assertAlmostEqual(self.arrhenius.n.value, arrhenius.n.value, 4)
self.assertAlmostEqual(self.arrhenius.alpha.value, arrhenius.alpha.value, 4)
self.assertAlmostEqual(self.arrhenius.E0.value, arrhenius.E0.value, 4)
self.assertEqual(self.arrhenius.E0.units, arrhenius.E0.units)
self.assertAlmostEqual(self.arrhenius.Tmin.value, arrhenius.Tmin.value, 4)
self.assertEqual(self.arrhenius.Tmin.units, arrhenius.Tmin.units)
self.assertAlmostEqual(self.arrhenius.Tmax.value, arrhenius.Tmax.value, 4)
self.assertEqual(self.arrhenius.Tmax.units, arrhenius.Tmax.units)
self.assertEqual(self.arrhenius.comment, arrhenius.comment)
def test_repr(self):
"""
Test that an ArrheniusEP object can be reconstructed from its repr()
output with no loss of information.
"""
arrhenius = None
exec("arrhenius = {0!r}".format(self.arrhenius))
self.assertAlmostEqual(self.arrhenius.A.value, arrhenius.A.value, delta=1e0)
self.assertEqual(self.arrhenius.A.units, arrhenius.A.units)
self.assertAlmostEqual(self.arrhenius.n.value, arrhenius.n.value, 4)
self.assertAlmostEqual(self.arrhenius.alpha.value, arrhenius.alpha.value, 4)
self.assertAlmostEqual(self.arrhenius.E0.value, arrhenius.E0.value, 4)
self.assertEqual(self.arrhenius.E0.units, arrhenius.E0.units)
self.assertAlmostEqual(self.arrhenius.Tmin.value, arrhenius.Tmin.value, 4)
self.assertEqual(self.arrhenius.Tmin.units, arrhenius.Tmin.units)
self.assertAlmostEqual(self.arrhenius.Tmax.value, arrhenius.Tmax.value, 4)
self.assertEqual(self.arrhenius.Tmax.units, arrhenius.Tmax.units)
self.assertEqual(self.arrhenius.comment, arrhenius.comment)