def test_fitToData(self):
"""
Test the PDepArrhenius.fitToData() method.
"""
Tdata = numpy.array([300,400,500,600,700,800,900,1000,1100,1200,1300,1400,1500], numpy.float)
Pdata = numpy.array([1e4,3e4,1e5,3e5,1e6], numpy.float)
kdata = numpy.zeros([len(Tdata),len(Pdata)], numpy.float)
for t in range(len(Tdata)):
for p in range(len(Pdata)):
kdata[t,p] = self.kinetics.getRateCoefficient(Tdata[t], Pdata[p])
kinetics = PDepArrhenius().fitToData(Tdata, Pdata, kdata, kunits="s^-1")
for t in range(len(Tdata)):
for p in range(len(Pdata)):
self.assertAlmostEqual(kinetics.getRateCoefficient(Tdata[t], Pdata[p]), kdata[t,p], delta=1e-6*kdata[t,p])
def setUp(self):
"""
A function run before each unit test in this class.
"""
self.arrhenius0 = Arrhenius(
A=(1.0e6, "s^-1"),
n=1.0,
Ea=(10.0, "kJ/mol"),
T0=(300.0, "K"),
Tmin=(300.0, "K"),
Tmax=(2000.0, "K"),
comment="""This data is completely made up""",
)
self.arrhenius1 = Arrhenius(
A=(1.0e12, "s^-1"),
n=1.0,
Ea=(20.0, "kJ/mol"),
T0=(300.0, "K"),
Tmin=(300.0, "K"),
Tmax=(2000.0, "K"),
comment="""This data is completely made up""",
)
self.pressures = numpy.array([0.1, 10.0])
self.arrhenius = [self.arrhenius0, self.arrhenius1]
self.Tmin = 300.0
self.Tmax = 2000.0
self.Pmin = 0.1
self.Pmax = 10.0
self.comment = """This data is completely made up"""
self.kinetics = PDepArrhenius(
pressures=(self.pressures, "bar"),
arrhenius=self.arrhenius,
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
Pmin=(self.Pmin, "bar"),
Pmax=(self.Pmax, "bar"),
comment=self.comment,
)
def test_fitToData(self):
"""
Test the PDepArrhenius.fitToData() method.
"""
Tdata = numpy.array([
300, 400, 500, 600, 700, 800, 900, 1000, 1100, 1200, 1300, 1400,
1500
], numpy.float)
Pdata = numpy.array([1e4, 3e4, 1e5, 3e5, 1e6], numpy.float)
kdata = numpy.zeros([len(Tdata), len(Pdata)], numpy.float)
for t in range(len(Tdata)):
for p in range(len(Pdata)):
kdata[t, p] = self.kinetics.getRateCoefficient(
Tdata[t], Pdata[p])
kinetics = PDepArrhenius().fitToData(Tdata,
Pdata,
kdata,
kunits="s^-1")
for t in range(len(Tdata)):
for p in range(len(Pdata)):
self.assertAlmostEqual(kinetics.getRateCoefficient(
Tdata[t], Pdata[p]),
kdata[t, p],
delta=1e-6 * kdata[t, p])
def get_arrhenius_from_param(params, settings, arrh_type='Arrhenius'):
"""
Get Arrhenius object given params and settings
Args:
params (dict) : A dictionary contains the information about
A factor, n, Ea, T0 and multiplier
settings (dict): A dictionary contains the information about
variable units, T and P range, description
arrh_type (str): The type of Arrhenius object to be added,
supporting Arrhenius, MultiArrhenius, and
PdepArrehnius
Returns:
(Arrhenius object): The Arrhenius object generated
"""
args = {}
if 'Tmin' in settings and settings['Tmin']:
args['Tmin'] = (settings['Tmin'], settings['T_unit'])
if 'Tmax' in settings and settings['Tmax']:
args['Tmax'] = (settings['Tmax'], settings['T_unit'])
if 'Pmin' in settings and settings['Pmin']:
args['Pmin'] = (settings['Pmin'], settings['P_unit'])
if 'Pmax' in settings and settings['Pmax']:
args['Pmax'] = (settings['Pmax'], settings['P_unit'])
if 'comment' in settings and settings['comment']:
args['comment'] = settings['comment']
if arrh_type == 'Arrhenius':
args['A'] = (params['A'], settings['A_unit'])
args['n'] = params['n']
args['Ea'] = (params['Ea'], settings['E_unit'])
if 'T0' in params and params['T0']:
args['T0'] = (params['T0'], settings['T_unit'])
if 'uncertainty' in params and params['uncertainty']:
args['uncertainty'] = params['uncertainty']
return Arrhenius(**args)
elif arrh_type == 'MultiArrhenius':
args['arrhenius'] = params['arrhenius']
return MultiArrhenius(**args)
elif arrh_type == 'PdepArrhenius':
args['arrhenius'] = params['arrhenius']
args['pressures'] = (params['pressures'], settings['P_unit'])
if 'highPlimit' and params['highPlimit']:
args['highPlimit'] = params['highPlimit']
return PDepArrhenius(**args)
def setUp(self):
"""
A function run before each unit test in this class.
"""
self.arrhenius0 = Arrhenius(
A=(1.0e6, "s^-1"),
n=1.0,
Ea=(10.0, "kJ/mol"),
T0=(300.0, "K"),
Tmin=(300.0, "K"),
Tmax=(2000.0, "K"),
comment="""This data is completely made up""",
)
self.arrhenius1 = Arrhenius(
A=(1.0e12, "s^-1"),
n=1.0,
Ea=(20.0, "kJ/mol"),
T0=(300.0, "K"),
Tmin=(300.0, "K"),
Tmax=(2000.0, "K"),
comment="""This data is completely made up""",
)
self.pressures = numpy.array([0.1, 10.0])
self.arrhenius = [self.arrhenius0, self.arrhenius1]
self.Tmin = 300.0
self.Tmax = 2000.0
self.Pmin = 0.1
self.Pmax = 10.0
self.comment = """This data is completely made up"""
self.kinetics = PDepArrhenius(
pressures=(self.pressures, "bar"),
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.
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,
)
class TestPDepArrhenius(unittest.TestCase):
"""
Contains unit tests of the :class:`PDepArrhenius` class.
"""
def setUp(self):
"""
A function run before each unit test in this class.
"""
self.arrhenius0 = Arrhenius(
A=(1.0e6, "s^-1"),
n=1.0,
Ea=(10.0, "kJ/mol"),
T0=(300.0, "K"),
Tmin=(300.0, "K"),
Tmax=(2000.0, "K"),
comment="""This data is completely made up""",
)
self.arrhenius1 = Arrhenius(
A=(1.0e12, "s^-1"),
n=1.0,
Ea=(20.0, "kJ/mol"),
T0=(300.0, "K"),
Tmin=(300.0, "K"),
Tmax=(2000.0, "K"),
comment="""This data is completely made up""",
)
self.pressures = numpy.array([0.1, 10.0])
self.arrhenius = [self.arrhenius0, self.arrhenius1]
self.Tmin = 300.0
self.Tmax = 2000.0
self.Pmin = 0.1
self.Pmax = 10.0
self.comment = """This data is completely made up"""
self.kinetics = PDepArrhenius(
pressures=(self.pressures, "bar"),
arrhenius=self.arrhenius,
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
Pmin=(self.Pmin, "bar"),
Pmax=(self.Pmax, "bar"),
comment=self.comment,
)
def test_pressures(self):
"""
Test that the PDepArrhenius pressures property was properly set.
"""
self.assertEqual(len(self.kinetics.pressures.value_si), 2)
for i in range(2):
self.assertAlmostEqual(self.kinetics.pressures.value_si[i] * 1e-5,
self.pressures[i], 4)
def test_arrhenius(self):
"""
Test that the PDepArrhenius arrhenius property was properly set.
"""
self.assertEqual(len(self.kinetics.arrhenius), 2)
for i in range(2):
self.assertAlmostEqual(self.kinetics.arrhenius[i].A.value,
self.arrhenius[i].A.value,
delta=1e0)
self.assertEqual(self.kinetics.arrhenius[i].A.units,
self.arrhenius[i].A.units)
self.assertAlmostEqual(self.kinetics.arrhenius[i].n.value,
self.arrhenius[i].n.value, 4)
self.assertAlmostEqual(self.kinetics.arrhenius[i].Ea.value,
self.arrhenius[i].Ea.value, 4)
self.assertEqual(self.kinetics.arrhenius[i].Ea.units,
self.arrhenius[i].Ea.units)
self.assertAlmostEqual(self.kinetics.arrhenius[i].T0.value,
self.arrhenius[i].T0.value, 4)
self.assertEqual(self.kinetics.arrhenius[i].T0.units,
self.arrhenius[i].T0.units)
self.assertAlmostEqual(self.kinetics.arrhenius[i].Tmin.value,
self.arrhenius[i].Tmin.value, 4)
self.assertEqual(self.kinetics.arrhenius[i].Tmin.units,
self.arrhenius[i].Tmin.units)
self.assertAlmostEqual(self.kinetics.arrhenius[i].Tmax.value,
self.arrhenius[i].Tmax.value, 4)
self.assertEqual(self.kinetics.arrhenius[i].Tmax.units,
self.arrhenius[i].Tmax.units)
self.assertEqual(self.kinetics.arrhenius[i].comment,
self.arrhenius[i].comment)
def test_Tmin(self):
"""
Test that the PDepArrhenius Tmin property was properly set.
"""
self.assertAlmostEqual(self.kinetics.Tmin.value_si, self.Tmin, 6)
def test_Tmax(self):
"""
Test that the PDepArrhenius Tmax property was properly set.
"""
self.assertAlmostEqual(self.kinetics.Tmax.value_si, self.Tmax, 6)
def test_Pmin(self):
"""
Test that the PDepArrhenius Pmin property was properly set.
"""
self.assertAlmostEqual(self.kinetics.Pmin.value_si * 1e-5, self.Pmin,
6)
def test_Pmax(self):
"""
Test that the PDepArrhenius Pmax property was properly set.
"""
self.assertAlmostEqual(self.kinetics.Pmax.value_si * 1e-5, self.Pmax,
6)
def test_comment(self):
"""
Test that the PDepArrhenius comment property was properly set.
"""
self.assertEqual(self.kinetics.comment, self.comment)
def test_isPressureDependent(self):
"""
Test the PDepArrhenius.isPressureDependent() method.
"""
self.assertTrue(self.kinetics.isPressureDependent())
def test_getRateCoefficient(self):
"""
Test the PDepArrhenius.getRateCoefficient() method.
"""
P = 1e4
for T in [
300, 400, 500, 600, 700, 800, 900, 1000, 1100, 1200, 1300,
1400, 1500
]:
k0 = self.kinetics.getRateCoefficient(T, P)
k1 = self.arrhenius0.getRateCoefficient(T)
self.assertAlmostEqual(k0, k1, delta=1e-6 * k1)
P = 1e6
for T in [
300, 400, 500, 600, 700, 800, 900, 1000, 1100, 1200, 1300,
1400, 1500
]:
k0 = self.kinetics.getRateCoefficient(T, P)
k1 = self.arrhenius1.getRateCoefficient(T)
self.assertAlmostEqual(k0, k1, delta=1e-6 * k1)
P = 1e5
for T in [
300, 400, 500, 600, 700, 800, 900, 1000, 1100, 1200, 1300,
1400, 1500
]:
k0 = self.kinetics.getRateCoefficient(T, P)
k1 = math.sqrt(
self.arrhenius0.getRateCoefficient(T) *
self.arrhenius1.getRateCoefficient(T))
self.assertAlmostEqual(k0, k1, delta=1e-6 * k1)
def test_fitToData(self):
"""
Test the PDepArrhenius.fitToData() method.
"""
Tdata = numpy.array([
300, 400, 500, 600, 700, 800, 900, 1000, 1100, 1200, 1300, 1400,
1500
], numpy.float)
Pdata = numpy.array([1e4, 3e4, 1e5, 3e5, 1e6], numpy.float)
kdata = numpy.zeros([len(Tdata), len(Pdata)], numpy.float)
for t in range(len(Tdata)):
for p in range(len(Pdata)):
kdata[t, p] = self.kinetics.getRateCoefficient(
Tdata[t], Pdata[p])
kinetics = PDepArrhenius().fitToData(Tdata,
Pdata,
kdata,
kunits="s^-1")
for t in range(len(Tdata)):
for p in range(len(Pdata)):
self.assertAlmostEqual(kinetics.getRateCoefficient(
Tdata[t], Pdata[p]),
kdata[t, p],
delta=1e-6 * kdata[t, p])
def test_pickle(self):
"""
Test that a PDepArrhenius object can be successfully pickled and
unpickled with no loss of information.
"""
import cPickle
kinetics = cPickle.loads(cPickle.dumps(self.kinetics, -1))
Narrh = 2
self.assertEqual(len(self.kinetics.pressures.value), Narrh)
self.assertEqual(len(kinetics.pressures.value), Narrh)
self.assertEqual(len(self.kinetics.arrhenius), Narrh)
self.assertEqual(len(kinetics.arrhenius), Narrh)
for i in range(Narrh):
self.assertAlmostEqual(self.kinetics.pressures.value[i],
kinetics.pressures.value[i], 4)
self.assertAlmostEqual(self.kinetics.arrhenius[i].A.value,
kinetics.arrhenius[i].A.value,
delta=1e0)
self.assertEqual(self.kinetics.arrhenius[i].A.units,
kinetics.arrhenius[i].A.units)
self.assertAlmostEqual(self.kinetics.arrhenius[i].n.value,
kinetics.arrhenius[i].n.value)
self.assertAlmostEqual(self.kinetics.arrhenius[i].T0.value,
kinetics.arrhenius[i].T0.value, 4)
self.assertEqual(self.kinetics.arrhenius[i].T0.units,
kinetics.arrhenius[i].T0.units)
self.assertAlmostEqual(self.kinetics.arrhenius[i].Ea.value,
kinetics.arrhenius[i].Ea.value, 4)
self.assertEqual(self.kinetics.arrhenius[i].Ea.units,
kinetics.arrhenius[i].Ea.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.assertAlmostEqual(self.kinetics.Pmin.value, kinetics.Pmin.value,
4)
self.assertEqual(self.kinetics.Pmin.units, kinetics.Pmin.units)
self.assertAlmostEqual(self.kinetics.Pmax.value, kinetics.Pmax.value,
4)
self.assertEqual(self.kinetics.Pmax.units, kinetics.Pmax.units)
self.assertEqual(self.kinetics.comment, kinetics.comment)
def test_repr(self):
"""
Test that a PDepArrhenius object can be successfully reconstructed
from its repr() output with no loss of information.
"""
kinetics = None
exec('kinetics = {0!r}'.format(self.kinetics))
Narrh = 2
self.assertEqual(len(self.kinetics.pressures.value), Narrh)
self.assertEqual(len(kinetics.pressures.value), Narrh)
self.assertEqual(len(self.kinetics.arrhenius), Narrh)
self.assertEqual(len(kinetics.arrhenius), Narrh)
for i in range(Narrh):
self.assertAlmostEqual(self.kinetics.pressures.value[i],
kinetics.pressures.value[i], 4)
self.assertAlmostEqual(self.kinetics.arrhenius[i].A.value,
kinetics.arrhenius[i].A.value,
delta=1e0)
self.assertEqual(self.kinetics.arrhenius[i].A.units,
kinetics.arrhenius[i].A.units)
self.assertAlmostEqual(self.kinetics.arrhenius[i].n.value,
kinetics.arrhenius[i].n.value)
self.assertAlmostEqual(self.kinetics.arrhenius[i].T0.value,
kinetics.arrhenius[i].T0.value, 4)
self.assertEqual(self.kinetics.arrhenius[i].T0.units,
kinetics.arrhenius[i].T0.units)
self.assertAlmostEqual(self.kinetics.arrhenius[i].Ea.value,
kinetics.arrhenius[i].Ea.value, 4)
self.assertEqual(self.kinetics.arrhenius[i].Ea.units,
kinetics.arrhenius[i].Ea.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.assertAlmostEqual(self.kinetics.Pmin.value, kinetics.Pmin.value,
4)
self.assertEqual(self.kinetics.Pmin.units, kinetics.Pmin.units)
self.assertAlmostEqual(self.kinetics.Pmax.value, kinetics.Pmax.value,
4)
self.assertEqual(self.kinetics.Pmax.units, kinetics.Pmax.units)
self.assertEqual(self.kinetics.comment, kinetics.comment)
def test_changeRate(self):
"""
Test the PDepArrhenius.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 TestPDepArrhenius(unittest.TestCase):
"""
Contains unit tests of the :class:`PDepArrhenius` class.
"""
def setUp(self):
"""
A function run before each unit test in this class.
"""
self.arrhenius0 = Arrhenius(
A=(1.0e6, "s^-1"),
n=1.0,
Ea=(10.0, "kJ/mol"),
T0=(300.0, "K"),
Tmin=(300.0, "K"),
Tmax=(2000.0, "K"),
comment="""This data is completely made up""",
)
self.arrhenius1 = Arrhenius(
A=(1.0e12, "s^-1"),
n=1.0,
Ea=(20.0, "kJ/mol"),
T0=(300.0, "K"),
Tmin=(300.0, "K"),
Tmax=(2000.0, "K"),
comment="""This data is completely made up""",
)
self.pressures = numpy.array([0.1, 10.0])
self.arrhenius = [self.arrhenius0, self.arrhenius1]
self.Tmin = 300.0
self.Tmax = 2000.0
self.Pmin = 0.1
self.Pmax = 10.0
self.comment = """This data is completely made up"""
self.kinetics = PDepArrhenius(
pressures=(self.pressures, "bar"),
arrhenius=self.arrhenius,
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
Pmin=(self.Pmin, "bar"),
Pmax=(self.Pmax, "bar"),
comment=self.comment,
)
def test_pressures(self):
"""
Test that the PDepArrhenius pressures property was properly set.
"""
self.assertEqual(len(self.kinetics.pressures.value_si), 2)
for i in range(2):
self.assertAlmostEqual(self.kinetics.pressures.value_si[i] * 1e-5, self.pressures[i], 4)
def test_arrhenius(self):
"""
Test that the PDepArrhenius arrhenius property was properly set.
"""
self.assertEqual(len(self.kinetics.arrhenius), 2)
for i in range(2):
self.assertAlmostEqual(self.kinetics.arrhenius[i].A.value, self.arrhenius[i].A.value, delta=1e0)
self.assertEqual(self.kinetics.arrhenius[i].A.units, self.arrhenius[i].A.units)
self.assertAlmostEqual(self.kinetics.arrhenius[i].n.value, self.arrhenius[i].n.value, 4)
self.assertAlmostEqual(self.kinetics.arrhenius[i].Ea.value, self.arrhenius[i].Ea.value, 4)
self.assertEqual(self.kinetics.arrhenius[i].Ea.units, self.arrhenius[i].Ea.units)
self.assertAlmostEqual(self.kinetics.arrhenius[i].T0.value, self.arrhenius[i].T0.value, 4)
self.assertEqual(self.kinetics.arrhenius[i].T0.units, self.arrhenius[i].T0.units)
self.assertAlmostEqual(self.kinetics.arrhenius[i].Tmin.value, self.arrhenius[i].Tmin.value, 4)
self.assertEqual(self.kinetics.arrhenius[i].Tmin.units, self.arrhenius[i].Tmin.units)
self.assertAlmostEqual(self.kinetics.arrhenius[i].Tmax.value, self.arrhenius[i].Tmax.value, 4)
self.assertEqual(self.kinetics.arrhenius[i].Tmax.units, self.arrhenius[i].Tmax.units)
self.assertEqual(self.kinetics.arrhenius[i].comment, self.arrhenius[i].comment)
def test_Tmin(self):
"""
Test that the PDepArrhenius Tmin property was properly set.
"""
self.assertAlmostEqual(self.kinetics.Tmin.value_si, self.Tmin, 6)
def test_Tmax(self):
"""
Test that the PDepArrhenius Tmax property was properly set.
"""
self.assertAlmostEqual(self.kinetics.Tmax.value_si, self.Tmax, 6)
def test_Pmin(self):
"""
Test that the PDepArrhenius Pmin property was properly set.
"""
self.assertAlmostEqual(self.kinetics.Pmin.value_si * 1e-5, self.Pmin, 6)
def test_Pmax(self):
"""
Test that the PDepArrhenius Pmax property was properly set.
"""
self.assertAlmostEqual(self.kinetics.Pmax.value_si * 1e-5, self.Pmax, 6)
def test_comment(self):
"""
Test that the PDepArrhenius comment property was properly set.
"""
self.assertEqual(self.kinetics.comment, self.comment)
def test_isPressureDependent(self):
"""
Test the PDepArrhenius.isPressureDependent() method.
"""
self.assertTrue(self.kinetics.isPressureDependent())
def test_getRateCoefficient(self):
"""
Test the PDepArrhenius.getRateCoefficient() method.
"""
P = 1e4
for T in [300, 400, 500, 600, 700, 800, 900, 1000, 1100, 1200, 1300, 1400, 1500]:
k0 = self.kinetics.getRateCoefficient(T, P)
k1 = self.arrhenius0.getRateCoefficient(T)
self.assertAlmostEqual(k0, k1, delta=1e-6 * k1)
P = 1e6
for T in [300, 400, 500, 600, 700, 800, 900, 1000, 1100, 1200, 1300, 1400, 1500]:
k0 = self.kinetics.getRateCoefficient(T, P)
k1 = self.arrhenius1.getRateCoefficient(T)
self.assertAlmostEqual(k0, k1, delta=1e-6 * k1)
P = 1e5
for T in [300, 400, 500, 600, 700, 800, 900, 1000, 1100, 1200, 1300, 1400, 1500]:
k0 = self.kinetics.getRateCoefficient(T, P)
k1 = math.sqrt(self.arrhenius0.getRateCoefficient(T) * self.arrhenius1.getRateCoefficient(T))
self.assertAlmostEqual(k0, k1, delta=1e-6 * k1)
def test_fitToData(self):
"""
Test the PDepArrhenius.fitToData() method.
"""
Tdata = numpy.array([300, 400, 500, 600, 700, 800, 900, 1000, 1100, 1200, 1300, 1400, 1500], numpy.float)
Pdata = numpy.array([1e4, 3e4, 1e5, 3e5, 1e6], numpy.float)
kdata = numpy.zeros([len(Tdata), len(Pdata)], numpy.float)
for t in range(len(Tdata)):
for p in range(len(Pdata)):
kdata[t, p] = self.kinetics.getRateCoefficient(Tdata[t], Pdata[p])
kinetics = PDepArrhenius().fitToData(Tdata, Pdata, kdata, kunits="s^-1")
for t in range(len(Tdata)):
for p in range(len(Pdata)):
self.assertAlmostEqual(
kinetics.getRateCoefficient(Tdata[t], Pdata[p]), kdata[t, p], delta=1e-6 * kdata[t, p]
)
def test_pickle(self):
"""
Test that a PDepArrhenius object can be successfully pickled and
unpickled with no loss of information.
"""
import cPickle
kinetics = cPickle.loads(cPickle.dumps(self.kinetics))
Narrh = 2
self.assertEqual(len(self.kinetics.pressures.value), Narrh)
self.assertEqual(len(kinetics.pressures.value), Narrh)
self.assertEqual(len(self.kinetics.arrhenius), Narrh)
self.assertEqual(len(kinetics.arrhenius), Narrh)
for i in range(Narrh):
self.assertAlmostEqual(self.kinetics.pressures.value[i], kinetics.pressures.value[i], 4)
self.assertAlmostEqual(self.kinetics.arrhenius[i].A.value, kinetics.arrhenius[i].A.value, delta=1e0)
self.assertEqual(self.kinetics.arrhenius[i].A.units, kinetics.arrhenius[i].A.units)
self.assertAlmostEqual(self.kinetics.arrhenius[i].n.value, kinetics.arrhenius[i].n.value)
self.assertAlmostEqual(self.kinetics.arrhenius[i].T0.value, kinetics.arrhenius[i].T0.value, 4)
self.assertEqual(self.kinetics.arrhenius[i].T0.units, kinetics.arrhenius[i].T0.units)
self.assertAlmostEqual(self.kinetics.arrhenius[i].Ea.value, kinetics.arrhenius[i].Ea.value, 4)
self.assertEqual(self.kinetics.arrhenius[i].Ea.units, kinetics.arrhenius[i].Ea.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.assertAlmostEqual(self.kinetics.Pmin.value, kinetics.Pmin.value, 4)
self.assertEqual(self.kinetics.Pmin.units, kinetics.Pmin.units)
self.assertAlmostEqual(self.kinetics.Pmax.value, kinetics.Pmax.value, 4)
self.assertEqual(self.kinetics.Pmax.units, kinetics.Pmax.units)
self.assertEqual(self.kinetics.comment, kinetics.comment)
def test_repr(self):
"""
Test that a PDepArrhenius object can be successfully reconstructed
from its repr() output with no loss of information.
"""
kinetics = None
exec("kinetics = {0!r}".format(self.kinetics))
Narrh = 2
self.assertEqual(len(self.kinetics.pressures.value), Narrh)
self.assertEqual(len(kinetics.pressures.value), Narrh)
self.assertEqual(len(self.kinetics.arrhenius), Narrh)
self.assertEqual(len(kinetics.arrhenius), Narrh)
for i in range(Narrh):
self.assertAlmostEqual(self.kinetics.pressures.value[i], kinetics.pressures.value[i], 4)
self.assertAlmostEqual(self.kinetics.arrhenius[i].A.value, kinetics.arrhenius[i].A.value, delta=1e0)
self.assertEqual(self.kinetics.arrhenius[i].A.units, kinetics.arrhenius[i].A.units)
self.assertAlmostEqual(self.kinetics.arrhenius[i].n.value, kinetics.arrhenius[i].n.value)
self.assertAlmostEqual(self.kinetics.arrhenius[i].T0.value, kinetics.arrhenius[i].T0.value, 4)
self.assertEqual(self.kinetics.arrhenius[i].T0.units, kinetics.arrhenius[i].T0.units)
self.assertAlmostEqual(self.kinetics.arrhenius[i].Ea.value, kinetics.arrhenius[i].Ea.value, 4)
self.assertEqual(self.kinetics.arrhenius[i].Ea.units, kinetics.arrhenius[i].Ea.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.assertAlmostEqual(self.kinetics.Pmin.value, kinetics.Pmin.value, 4)
self.assertEqual(self.kinetics.Pmin.units, kinetics.Pmin.units)
self.assertAlmostEqual(self.kinetics.Pmax.value, kinetics.Pmax.value, 4)
self.assertEqual(self.kinetics.Pmax.units, kinetics.Pmax.units)
self.assertEqual(self.kinetics.comment, kinetics.comment)
