class TestThermoData(unittest.TestCase):
"""
Contains unit tests of the :class:`ThermoData` class.
"""
def setUp(self):
"""
A function run before each unit test in this class.
"""
self.H298 = -32.9725
self.S298 = 27.5727
self.Tdata = np.array([300, 400, 500, 600, 800, 1000, 1500])
self.Cpdata = np.array([6.3827, 7.80327, 9.22175, 10.5528, 12.8323, 14.6013, 17.4089])
self.Cp0 = 4.0
self.CpInf = 21.5
self.Tmin = 100.
self.Tmax = 3000.
self.E0 = -782292.
self.comment = 'C2H6'
self.thermodata = ThermoData(
Tdata=(self.Tdata, "K"),
Cpdata=(self.Cpdata * constants.R, "J/(mol*K)"),
H298=(self.H298 * 0.001 * constants.R * 298., "kJ/mol"),
S298=(self.S298 * constants.R, "J/(mol*K)"),
Cp0=(self.Cp0 * constants.R, "J/(mol*K)"),
CpInf=(self.CpInf * constants.R, "J/(mol*K)"),
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
E0=(self.E0, 'J/mol'),
comment=self.comment,
)
def test_temperature_data(self):
"""
Test that the ThermoData Tdata property was properly set.
"""
self.assertEqual(self.thermodata.Tdata.value_si.shape, self.Tdata.shape)
for T, T0 in zip(self.thermodata.Tdata.value_si, self.Tdata):
self.assertAlmostEqual(T, T0, 4)
def test_cp_data(self):
"""
Test that the ThermoData Cpdata property was properly set.
"""
self.assertEqual(self.thermodata.Cpdata.value_si.shape, self.Cpdata.shape)
for Cp, Cp0 in zip(self.thermodata.Cpdata.value_si / constants.R, self.Cpdata):
self.assertAlmostEqual(Cp, Cp0, 4)
def test_h298(self):
"""
Test that the ThermoData H298 property was properly set.
"""
self.assertAlmostEqual(self.thermodata.H298.value_si / constants.R / 298., self.H298, 4)
def test_s298(self):
"""
Test that the ThermoData S298 property was properly set.
"""
self.assertAlmostEqual(self.thermodata.S298.value_si / constants.R, self.S298, 4)
def test_cp0(self):
"""
Test that the ThermoData Cp0 property was properly set.
"""
self.assertAlmostEqual(self.thermodata.Cp0.value_si / constants.R, self.Cp0, 4)
def test_cp_inf(self):
"""
Test that the ThermoData CpInf property was properly set.
"""
self.assertAlmostEqual(self.thermodata.CpInf.value_si / constants.R, self.CpInf, 4)
def test_temperature_min(self):
"""
Test that the ThermoData Tmin property was properly set.
"""
self.assertAlmostEqual(self.thermodata.Tmin.value_si, self.Tmin, 6)
def test_temperature_max(self):
"""
Test that the ThermoData Tmax property was properly set.
"""
self.assertAlmostEqual(self.thermodata.Tmax.value_si, self.Tmax, 6)
def test_e0(self):
"""
Test that the ThermoData E0 property was properly set.
"""
self.assertAlmostEqual(self.thermodata.E0.value_si, self.E0, 6)
def test_comment(self):
"""
Test that the ThermoData comment property was properly set.
"""
self.assertEqual(self.thermodata.comment, self.comment)
def test_is_temperature_valid(self):
"""
Test the ThermoData.is_temperature_valid() method.
"""
Tdata = [200, 400, 600, 800, 1000, 1200, 1400, 1600, 1800, 2000]
valid_data = [True, True, True, True, True, True, True, True, True, True]
for T, valid in zip(Tdata, valid_data):
valid0 = self.thermodata.is_temperature_valid(T)
self.assertEqual(valid0, valid)
def test_get_heat_capacity(self):
"""
Test the ThermoData.get_heat_capacity() method.
"""
Tlist = np.array([200, 400, 600, 800, 1000, 1200, 1400, 1600, 1800, 2000])
cp_exp_list = np.array([4.96208, 7.80327, 10.5528, 12.8323, 14.6013,
15.7243, 16.8473, 17.9704, 19.0934, 20.2165]) * constants.R
for T, cp_exp in zip(Tlist, cp_exp_list):
cp_act = self.thermodata.get_heat_capacity(T)
self.assertAlmostEqual(cp_exp, cp_act, 2)
def test_get_enthalpy(self):
"""
Test the ThermoData.get_enthalpy() method.
"""
Tlist = np.array([200, 400, 600, 800, 1000, 1200, 1400, 1600, 1800, 2000])
h_exp_list = np.array([-51.9015, -22.7594, -12.1063, -6.15660, -2.18192,
0.708869, 2.93415, 4.74350, 6.27555, 7.61349]) * constants.R * Tlist
for T, h_exp in zip(Tlist, h_exp_list):
h_act = self.thermodata.get_enthalpy(T)
self.assertAlmostEqual(h_exp, h_act, delta=1e0)
def test_get_entropy(self):
"""
Test the ThermoData.get_entropy() method.
"""
Tlist = np.array([200, 400, 600, 800, 1000, 1200, 1400, 1600, 1800, 2000])
s_exp_list = np.array([25.3347, 29.6460, 33.3386, 36.6867, 39.7402,
42.5016, 45.0098, 47.3328, 49.5142, 51.5841]) * constants.R
for T, s_exp in zip(Tlist, s_exp_list):
s_act = self.thermodata.get_entropy(T)
self.assertAlmostEqual(s_exp, s_act, 3)
def test_get_free_energy(self):
"""
Test the ThermoData.get_free_energy() method.
"""
Tlist = np.array([200, 400, 600, 800, 1000, 1200, 1400, 1600, 1800, 2000])
for T in Tlist:
g_exp = self.thermodata.get_enthalpy(T) - T * self.thermodata.get_entropy(T)
g_act = self.thermodata.get_free_energy(T)
self.assertAlmostEqual(g_exp, g_act, 3)
def test_pickle(self):
"""
Test that a ThermoData object can be successfully pickled and
unpickled with no loss of information.
"""
import pickle
thermodata = pickle.loads(pickle.dumps(self.thermodata))
self.assertEqual(self.thermodata.Tdata.value.shape, thermodata.Tdata.value.shape)
for T, T0 in zip(self.thermodata.Tdata.value, thermodata.Tdata.value):
self.assertAlmostEqual(T, T0, 4)
self.assertEqual(self.thermodata.Tdata.units, thermodata.Tdata.units)
self.assertEqual(self.thermodata.Cpdata.value.shape, thermodata.Cpdata.value.shape)
for Cp, Cp0 in zip(self.thermodata.Cpdata.value, thermodata.Cpdata.value):
self.assertAlmostEqual(Cp, Cp0, 3)
self.assertEqual(self.thermodata.Cpdata.units, thermodata.Cpdata.units)
self.assertAlmostEqual(self.thermodata.H298.value, thermodata.H298.value, 4)
self.assertEqual(self.thermodata.H298.units, thermodata.H298.units)
self.assertAlmostEqual(self.thermodata.S298.value, thermodata.S298.value, 2)
self.assertEqual(self.thermodata.S298.units, thermodata.S298.units)
self.assertAlmostEqual(self.thermodata.Cp0.value, thermodata.Cp0.value, 4)
self.assertEqual(self.thermodata.Cp0.units, thermodata.Cp0.units)
self.assertAlmostEqual(self.thermodata.CpInf.value, thermodata.CpInf.value, 3)
self.assertEqual(self.thermodata.CpInf.units, thermodata.CpInf.units)
self.assertAlmostEqual(self.thermodata.Tmin.value, thermodata.Tmin.value, 4)
self.assertEqual(self.thermodata.Tmin.units, thermodata.Tmin.units)
self.assertAlmostEqual(self.thermodata.Tmax.value, thermodata.Tmax.value, 4)
self.assertEqual(self.thermodata.Tmax.units, thermodata.Tmax.units)
self.assertAlmostEqual(self.thermodata.E0.value, thermodata.E0.value, 4)
self.assertEqual(self.thermodata.E0.units, thermodata.E0.units)
self.assertEqual(self.thermodata.label, thermodata.label)
self.assertEqual(self.thermodata.comment, thermodata.comment)
def test_repr(self):
"""
Test that a ThermoData object can be successfully reconstructed from its
repr() output with no loss of information.
"""
namespace = {}
exec('thermodata = {0!r}'.format(self.thermodata), globals(), namespace)
self.assertIn('thermodata', namespace)
thermodata = namespace['thermodata']
self.assertEqual(self.thermodata.Tdata.value.shape, thermodata.Tdata.value.shape)
for T, T0 in zip(self.thermodata.Tdata.value, thermodata.Tdata.value):
self.assertAlmostEqual(T, T0, 4)
self.assertEqual(self.thermodata.Tdata.units, thermodata.Tdata.units)
self.assertEqual(self.thermodata.Cpdata.value.shape, thermodata.Cpdata.value.shape)
for Cp, Cp0 in zip(self.thermodata.Cpdata.value, thermodata.Cpdata.value):
self.assertAlmostEqual(Cp, Cp0, 3)
self.assertEqual(self.thermodata.Cpdata.units, thermodata.Cpdata.units)
self.assertAlmostEqual(self.thermodata.H298.value, thermodata.H298.value, 4)
self.assertEqual(self.thermodata.H298.units, thermodata.H298.units)
self.assertAlmostEqual(self.thermodata.S298.value, thermodata.S298.value, 2)
self.assertEqual(self.thermodata.S298.units, thermodata.S298.units)
self.assertAlmostEqual(self.thermodata.Cp0.value, thermodata.Cp0.value, 4)
self.assertEqual(self.thermodata.Cp0.units, thermodata.Cp0.units)
self.assertAlmostEqual(self.thermodata.CpInf.value, thermodata.CpInf.value, 3)
self.assertEqual(self.thermodata.CpInf.units, thermodata.CpInf.units)
self.assertAlmostEqual(self.thermodata.Tmin.value, thermodata.Tmin.value, 4)
self.assertEqual(self.thermodata.Tmin.units, thermodata.Tmin.units)
self.assertAlmostEqual(self.thermodata.Tmax.value, thermodata.Tmax.value, 4)
self.assertEqual(self.thermodata.Tmax.units, thermodata.Tmax.units)
self.assertAlmostEqual(self.thermodata.E0.value, thermodata.E0.value, 4)
self.assertEqual(self.thermodata.E0.units, thermodata.E0.units)
self.assertEqual(self.thermodata.label, thermodata.label)
self.assertEqual(self.thermodata.comment, thermodata.comment)
