class TestEckart(unittest.TestCase):
"""
Contains unit tests of the :class:`Eckart` class.
"""
def setUp(self):
"""
A function run before each unit test in this class.
"""
self.frequency = -2017.96
self.E0_reac = -295.563
self.E0_TS = -12.7411
self.E0_prod = (-10.2664) + (-253.48)
self.tunneling = Eckart(
frequency=(self.frequency, "cm^-1"),
E0_reac=(self.E0_reac, "kJ/mol"),
E0_TS=(self.E0_TS, "kJ/mol"),
E0_prod=(self.E0_prod, "kJ/mol"),
)
def test_frequency(self):
"""
Test that the Eckart frequency property was properly set.
"""
self.assertAlmostEqual(self.tunneling.frequency.value_si,
self.frequency, 4)
def test_E0_reac(self):
"""
Test that the Eckart E0_reac property was properly set.
"""
self.assertAlmostEqual(self.tunneling.E0_reac.value_si * 0.001,
self.E0_reac, 4)
def test_E0_TS(self):
"""
Test that the Eckart E0_TS property was properly set.
"""
self.assertAlmostEqual(self.tunneling.E0_TS.value_si * 0.001,
self.E0_TS, 4)
def test_E0_prod(self):
"""
Test that the Eckart E0_prod property was properly set.
"""
self.assertAlmostEqual(self.tunneling.E0_prod.value_si * 0.001,
self.E0_prod, 4)
def test_calculateTunnelingFactor(self):
"""
Test the Eckart.calculateTunnelingFactor() method.
"""
Tlist = numpy.array([300, 500, 1000, 1500, 2000])
kexplist = numpy.array([1623051., 7.69349, 1.46551, 1.18111, 1.09858])
for T, kexp in zip(Tlist, kexplist):
kact = self.tunneling.calculateTunnelingFactor(T)
self.assertAlmostEqual(kexp, kact, delta=1e-3 * kexp)
def test_pickle(self):
"""
Test that an Eckart object can be successfully pickled and
unpickled with no loss of information.
"""
import cPickle
tunneling = cPickle.loads(cPickle.dumps(self.tunneling, -1))
self.assertAlmostEqual(self.tunneling.frequency.value,
tunneling.frequency.value, 2)
self.assertEqual(self.tunneling.frequency.units,
tunneling.frequency.units)
self.assertAlmostEqual(self.tunneling.E0_reac.value,
tunneling.E0_reac.value, 3)
self.assertEqual(self.tunneling.E0_reac.units, tunneling.E0_reac.units)
self.assertAlmostEqual(self.tunneling.E0_TS.value,
tunneling.E0_TS.value, 3)
self.assertEqual(self.tunneling.E0_TS.units, tunneling.E0_TS.units)
self.assertAlmostEqual(self.tunneling.E0_prod.value,
tunneling.E0_prod.value, 3)
self.assertEqual(self.tunneling.E0_prod.units, tunneling.E0_prod.units)
def test_repr(self):
"""
Test that an Eckart object can be successfully reconstructed
from its repr() output with no loss of information.
"""
tunneling = None
exec('tunneling = {0!r}'.format(self.tunneling))
self.assertAlmostEqual(self.tunneling.frequency.value,
tunneling.frequency.value, 2)
self.assertEqual(self.tunneling.frequency.units,
tunneling.frequency.units)
self.assertAlmostEqual(self.tunneling.E0_reac.value,
tunneling.E0_reac.value, 3)
self.assertEqual(self.tunneling.E0_reac.units, tunneling.E0_reac.units)
self.assertAlmostEqual(self.tunneling.E0_TS.value,
tunneling.E0_TS.value, 3)
self.assertEqual(self.tunneling.E0_TS.units, tunneling.E0_TS.units)
self.assertAlmostEqual(self.tunneling.E0_prod.value,
tunneling.E0_prod.value, 3)
self.assertEqual(self.tunneling.E0_prod.units, tunneling.E0_prod.units)
class TestEckart(unittest.TestCase):
"""
Contains unit tests of the :class:`Eckart` class.
"""
def setUp(self):
"""
A function run before each unit test in this class.
"""
self.frequency = -2017.96
self.E0_reac = -295.563
self.E0_TS = -12.7411
self.E0_prod = (-10.2664) + (-253.48)
self.tunneling = Eckart(
frequency = (self.frequency,"cm^-1"),
E0_reac = (self.E0_reac,"kJ/mol"),
E0_TS = (self.E0_TS,"kJ/mol"),
E0_prod = (self.E0_prod,"kJ/mol"),
)
def test_frequency(self):
"""
Test that the Eckart frequency property was properly set.
"""
self.assertAlmostEqual(self.tunneling.frequency.value_si, self.frequency, 4)
def test_E0_reac(self):
"""
Test that the Eckart E0_reac property was properly set.
"""
self.assertAlmostEqual(self.tunneling.E0_reac.value_si*0.001, self.E0_reac, 4)
def test_E0_TS(self):
"""
Test that the Eckart E0_TS property was properly set.
"""
self.assertAlmostEqual(self.tunneling.E0_TS.value_si*0.001, self.E0_TS, 4)
def test_E0_prod(self):
"""
Test that the Eckart E0_prod property was properly set.
"""
self.assertAlmostEqual(self.tunneling.E0_prod.value_si*0.001, self.E0_prod, 4)
def test_calculateTunnelingFactor(self):
"""
Test the Eckart.calculateTunnelingFactor() method.
"""
Tlist = numpy.array([300,500,1000,1500,2000])
kexplist = numpy.array([1623051., 7.69349, 1.46551, 1.18111, 1.09858])
for T, kexp in zip(Tlist, kexplist):
kact = self.tunneling.calculateTunnelingFactor(T)
self.assertAlmostEqual(kexp, kact, delta=1e-3*kexp)
def test_pickle(self):
"""
Test that an Eckart object can be successfully pickled and
unpickled with no loss of information.
"""
import cPickle
tunneling = cPickle.loads(cPickle.dumps(self.tunneling,-1))
self.assertAlmostEqual(self.tunneling.frequency.value, tunneling.frequency.value, 2)
self.assertEqual(self.tunneling.frequency.units, tunneling.frequency.units)
self.assertAlmostEqual(self.tunneling.E0_reac.value, tunneling.E0_reac.value, 3)
self.assertEqual(self.tunneling.E0_reac.units, tunneling.E0_reac.units)
self.assertAlmostEqual(self.tunneling.E0_TS.value, tunneling.E0_TS.value, 3)
self.assertEqual(self.tunneling.E0_TS.units, tunneling.E0_TS.units)
self.assertAlmostEqual(self.tunneling.E0_prod.value, tunneling.E0_prod.value, 3)
self.assertEqual(self.tunneling.E0_prod.units, tunneling.E0_prod.units)
def test_repr(self):
"""
Test that an Eckart object can be successfully reconstructed
from its repr() output with no loss of information.
"""
tunneling = None
exec('tunneling = {0!r}'.format(self.tunneling))
self.assertAlmostEqual(self.tunneling.frequency.value, tunneling.frequency.value, 2)
self.assertEqual(self.tunneling.frequency.units, tunneling.frequency.units)
self.assertAlmostEqual(self.tunneling.E0_reac.value, tunneling.E0_reac.value, 3)
self.assertEqual(self.tunneling.E0_reac.units, tunneling.E0_reac.units)
self.assertAlmostEqual(self.tunneling.E0_TS.value, tunneling.E0_TS.value, 3)
self.assertEqual(self.tunneling.E0_TS.units, tunneling.E0_TS.units)
self.assertAlmostEqual(self.tunneling.E0_prod.value, tunneling.E0_prod.value, 3)
self.assertEqual(self.tunneling.E0_prod.units, tunneling.E0_prod.units)
