class TestTransportData(unittest.TestCase):
"""
Contains unit test of the :class: 'transportData' class
"""
def setUp(self):
"""
A function run before each unit test in this class.
"""
self.shapeIndex = 1
self.epsilon = Energy(2.104, 'kJ/mol')
self.sigma = Length(3.402, 'angstroms')
self.dipoleMoment = DipoleMoment(1.000, 'C*m')
self.polarizability = Volume(0.134, 'angstroms^3')
self.rotrelaxcollnum = 0.000
self.comment = 'test'
self.transport = TransportData(
shapeIndex=self.shapeIndex,
epsilon=self.epsilon,
sigma=self.sigma,
dipoleMoment=self.dipoleMoment,
polarizability=self.polarizability,
rotrelaxcollnum=self.rotrelaxcollnum,
comment=self.comment,
)
def test_shapeIndex(self):
"""
Test that the TransportData shapeIndex property was properly set.
"""
self.assertAlmostEqual(self.transport.shapeIndex, self.shapeIndex, 6)
def test_epsilon(self):
"""
Test that the TransportData epsilon property was properly set.
"""
self.assertAlmostEqual(self.transport.epsilon.value_si, self.epsilon.value_si, 6)
def test_sigma(self):
"""
Test that the TransportData sigma property was properly set.
"""
self.assertAlmostEqual(self.transport.sigma.value_si * 1e10, self.sigma.value_si * 1e10, 6)
def test_dipoleMoment(self):
"""
Test that the TransportData dipoleMoment property was properly set.
"""
self.assertAlmostEqual(self.transport.dipoleMoment.value_si, self.dipoleMoment.value_si, 6)
def test_polarizability(self):
"""
Test that the TransportData polarizability property was properly set.
"""
self.assertAlmostEqual(self.transport.polarizability.value_si, self.polarizability.value_si, 6)
def test_rotrelaxcollnum(self):
"""
Test that the TransportData rotrelaxcollnum property was properly set.
"""
self.assertAlmostEqual(self.transport.rotrelaxcollnum, self.rotrelaxcollnum, 6)
def test_comment(self):
"""
Test that the TransportData comment property was properly set.
"""
self.assertEqual(self.transport.comment, self.comment)
def test_getCollisionFrequency(self):
"""
Test the LennardJones.getCollisionFrequency() method.
"""
T = 1000; P = 1.0e5
M = P / constants.R / T
mu = 1.0
omega = self.transport.getCollisionFrequency(T, M, mu)
self.assertAlmostEqual(omega / 1.17737e10, 1.0, 4)
def test_pickle(self):
"""
Test that a TransportData object can be pickled and unpickled with no loss of information.
"""
import cPickle
transport = cPickle.loads(cPickle.dumps(self.transport,-1))
self.assertAlmostEqual(self.transport.shapeIndex, transport.shapeIndex, 4)
self.assertAlmostEqual(self.transport.epsilon.value_si, transport.epsilon.value_si, 4)
self.assertAlmostEqual(self.transport.sigma.value_si, transport.sigma.value_si, 4)
self.assertAlmostEqual(self.transport.dipoleMoment.value_si, transport.dipoleMoment.value_si, 4)
self.assertAlmostEqual(self.transport.polarizability.value_si, transport.polarizability.value_si, 4)
self.assertAlmostEqual(self.transport.rotrelaxcollnum, transport.rotrelaxcollnum, 4)
self.assertEqual(self.transport.comment, transport.comment)
def test_repr(self):
"""
Test that a TransportData object can be reconstructed from its repr() output with no loss of information
"""
transport = None
exec('transport = {0!r}'.format(self.transport))
self.assertAlmostEqual(self.transport.shapeIndex, transport.shapeIndex, 4)
self.assertAlmostEqual(self.transport.epsilon.value_si, transport.epsilon.value_si, 4)
self.assertAlmostEqual(self.transport.sigma.value_si, transport.sigma.value_si, 4)
self.assertAlmostEqual(self.transport.dipoleMoment.value_si, transport.dipoleMoment.value_si, 4)
self.assertAlmostEqual(self.transport.polarizability.value_si, transport.polarizability.value_si, 4)
self.assertAlmostEqual(self.transport.rotrelaxcollnum, transport.rotrelaxcollnum, 4)
self.assertEqual(self.transport.comment, transport.comment)
class TestTransportData(unittest.TestCase):
"""
Contains unit test of the :class: 'transportData' class
"""
def setUp(self):
"""
A function run before each unit test in this class.
"""
self.shapeIndex = 1
self.epsilon = Energy(2.104, 'kJ/mol')
self.sigma = Length(3.402, 'angstroms')
self.dipoleMoment = DipoleMoment(1.000, 'C*m')
self.polarizability = Volume(0.134, 'angstroms^3')
self.rotrelaxcollnum = 0.000
self.comment = 'test'
self.transport = TransportData(
shapeIndex=self.shapeIndex,
epsilon=self.epsilon,
sigma=self.sigma,
dipoleMoment=self.dipoleMoment,
polarizability=self.polarizability,
rotrelaxcollnum=self.rotrelaxcollnum,
comment=self.comment,
)
def test_shapeIndex(self):
"""
Test that the TransportData shapeIndex property was properly set.
"""
self.assertAlmostEqual(self.transport.shapeIndex, self.shapeIndex, 6)
def test_epsilon(self):
"""
Test that the TransportData epsilon property was properly set.
"""
self.assertAlmostEqual(self.transport.epsilon.value_si, self.epsilon.value_si, 6)
def test_sigma(self):
"""
Test that the TransportData sigma property was properly set.
"""
self.assertAlmostEqual(self.transport.sigma.value_si * 1e10, self.sigma.value_si * 1e10, 6)
def test_dipoleMoment(self):
"""
Test that the TransportData dipoleMoment property was properly set.
"""
self.assertAlmostEqual(self.transport.dipoleMoment.value_si, self.dipoleMoment.value_si, 6)
def test_polarizability(self):
"""
Test that the TransportData polarizability property was properly set.
"""
self.assertAlmostEqual(self.transport.polarizability.value_si, self.polarizability.value_si, 6)
def test_rotrelaxcollnum(self):
"""
Test that the TransportData rotrelaxcollnum property was properly set.
"""
self.assertAlmostEqual(self.transport.rotrelaxcollnum, self.rotrelaxcollnum, 6)
def test_comment(self):
"""
Test that the TransportData comment property was properly set.
"""
self.assertEqual(self.transport.comment, self.comment)
def test_getCollisionFrequency(self):
"""
Test the LennardJones.getCollisionFrequency() method.
"""
T = 1000; P = 1.0e5
M = P / constants.R / T
mu = 1.0
omega = self.transport.getCollisionFrequency(T, M, mu)
self.assertAlmostEqual(omega / 1.17737e10, 1.0, 4)
def test_pickle(self):
"""
Test that a TransportData object can be pickled and unpickled with no loss of information.
"""
import cPickle
transport = cPickle.loads(cPickle.dumps(self.transport,-1))
self.assertAlmostEqual(self.transport.shapeIndex, transport.shapeIndex, 4)
self.assertAlmostEqual(self.transport.epsilon.value_si, transport.epsilon.value_si, 4)
self.assertAlmostEqual(self.transport.sigma.value_si, transport.sigma.value_si, 4)
self.assertAlmostEqual(self.transport.dipoleMoment.value_si, transport.dipoleMoment.value_si, 4)
self.assertAlmostEqual(self.transport.polarizability.value_si, transport.polarizability.value_si, 4)
self.assertAlmostEqual(self.transport.rotrelaxcollnum, transport.rotrelaxcollnum, 4)
self.assertEqual(self.transport.comment, transport.comment)
def test_repr(self):
"""
Test that a TransportData object can be reconstructed from its repr() output with no loss of information
"""
transport = None
exec('transport = {0!r}'.format(self.transport))
self.assertAlmostEqual(self.transport.shapeIndex, transport.shapeIndex, 4)
self.assertAlmostEqual(self.transport.epsilon.value_si, transport.epsilon.value_si, 4)
self.assertAlmostEqual(self.transport.sigma.value_si, transport.sigma.value_si, 4)
self.assertAlmostEqual(self.transport.dipoleMoment.value_si, transport.dipoleMoment.value_si, 4)
self.assertAlmostEqual(self.transport.polarizability.value_si, transport.polarizability.value_si, 4)
self.assertAlmostEqual(self.transport.rotrelaxcollnum, transport.rotrelaxcollnum, 4)
self.assertEqual(self.transport.comment, transport.comment)
def test_toCantera(self):
"""
Test that the Cantera GasTransportData creation is successful.
"""
transport = TransportData(shapeIndex=0, epsilon=(1134.93,'J/mol'), sigma=(3.33,'angstrom'), dipoleMoment=(2,'De'), polarizability=(1,'angstrom^3'), rotrelaxcollnum=15.0, comment="""GRI-Mech""")
rmg_ctTransport = transport.toCantera()
import cantera as ct
ctSpecies = ct.Species.fromCti("""species(name=u'Ar',
atoms='Ar:1',
transport=gas_transport(geom='atom',
diam=3.33,
well_depth=136.501,
dipole=2.0,
polar=1.0,
rot_relax=15.0))""")
ctTransport = ctSpecies.transport
self.assertAlmostEqual(rmg_ctTransport.geometry, ctTransport.geometry)
self.assertAlmostEqual(rmg_ctTransport.acentric_factor, ctTransport.acentric_factor)
self.assertAlmostEqual(rmg_ctTransport.diameter, ctTransport.diameter)
self.assertAlmostEqual(rmg_ctTransport.dipole, ctTransport.dipole)
self.assertAlmostEqual(rmg_ctTransport.polarizability, ctTransport.polarizability)
self.assertAlmostEqual(rmg_ctTransport.rotational_relaxation, ctTransport.rotational_relaxation)
self.assertAlmostEqual(rmg_ctTransport.well_depth, ctTransport.well_depth)
