<gh_stars>1-10
#!/usr/bin/env python3

###############################################################################
#                                                                             #
# RMG - Reaction Mechanism Generator                                          #
#                                                                             #
# Copyright (c) 2002-2020 Prof. <NAME> (<EMAIL>),           #
# Prof. <NAME> (<EMAIL>) and the RMG Team (<EMAIL>)   #
#                                                                             #
# Permission is hereby granted, free of charge, to any person obtaining a     #
# copy of this software and associated documentation files (the 'Software'),  #
# to deal in the Software without restriction, including without limitation   #
# the rights to use, copy, modify, merge, publish, distribute, sublicense,    #
# and/or sell copies of the Software, and to permit persons to whom the       #
# Software is furnished to do so, subject to the following conditions:        #
#                                                                             #
# The above copyright notice and this permission notice shall be included in  #
# all copies or substantial portions of the Software.                         #
#                                                                             #
# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR  #
# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,    #
# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE #
# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER      #
# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING     #
# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER         #
# DEALINGS IN THE SOFTWARE.                                                   #
#                                                                             #
###############################################################################

"""
This script contains unit tests of the :mod:`rmgpy.thermo.thermodata` module.
"""

import unittest

import numpy as np

import rmgpy.constants as constants
from rmgpy.thermo.thermodata import ThermoData


################################################################################


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)

    def test_is_all_zeros(self):
        """Test whether a ThermoData object has all zero values"""
        td1 = ThermoData(
            Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"),
            Cpdata=([0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "J/(mol*K)"),
            H298=(0.0, "kJ/mol"),
            S298=(0.0, "J/(mol*K)"),
        )
        td2 = ThermoData(
            Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"),
            Cpdata=([0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "J/(mol*K)"),
            H298=(3.0, "kJ/mol"),
            S298=(0.0, "J/(mol*K)"),
        )
        td3 = ThermoData(
            Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"),
            Cpdata=([0.0, 0.0, 8.0, 0.0, 0.0, 0.0, 0.0], "J/(mol*K)"),
            H298=(0.0, "kJ/mol"),
            S298=(0.0, "J/(mol*K)"),
        )
        td4 = ThermoData(
            Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"),
            Cpdata=([0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "J/(mol*K)"),
            H298=(0.0, "kJ/mol"),
            S298=(5.0, "J/(mol*K)"),
        )
        td5 = ThermoData(
            Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"),
            Cpdata=([0.0, 78.0, 0.0, 0.0, 0.0, 0.0, 0.0], "J/(mol*K)"),
            H298=(3.0, "kJ/mol"),
            S298=(7.0, "J/(mol*K)"),
        )
        self.assertTrue(td1.is_all_zeros())
        self.assertFalse(td2.is_all_zeros())
        self.assertFalse(td3.is_all_zeros())
        self.assertFalse(td4.is_all_zeros())
        self.assertFalse(td5.is_all_zeros())

#!/usr/bin/env python3

###############################################################################
#                                                                             #
# RMG - Reaction Mechanism Generator                                          #
#                                                                             #
# Copyright (c) 2002-2020 Prof. <NAME> (<EMAIL>),           #
# Prof. <NAME> (<EMAIL>) and the RMG Team (<EMAIL>)   #
#                                                                             #
# Permission is hereby granted, free of charge, to any person obtaining a     #
# copy of this software and associated documentation files (the 'Software'),  #
# to deal in the Software without restriction, including without limitation   #
# the rights to use, copy, modify, merge, publish, distribute, sublicense,    #
# and/or sell copies of the Software, and to permit persons to whom the       #
# Software is furnished to do so, subject to the following conditions:        #
#                                                                             #
# The above copyright notice and this permission notice shall be included in  #
# all copies or substantial portions of the Software.                         #
#                                                                             #
# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR  #
# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,    #
# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE #
# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER      #
# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING     #
# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER         #
# DEALINGS IN THE SOFTWARE.                                                   #
#                                                                             #
###############################################################################

"""
This script contains unit tests of the :mod:`rmgpy.thermo.thermodata` module.
"""

import unittest

import numpy as np

import rmgpy.constants as constants
from rmgpy.thermo.thermodata import ThermoData


################################################################################


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)

    def test_is_all_zeros(self):
        """Test whether a ThermoData object has all zero values"""
        td1 = ThermoData(
            Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"),
            Cpdata=([0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "J/(mol*K)"),
            H298=(0.0, "kJ/mol"),
            S298=(0.0, "J/(mol*K)"),
        )
        td2 = ThermoData(
            Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"),
            Cpdata=([0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "J/(mol*K)"),
            H298=(3.0, "kJ/mol"),
            S298=(0.0, "J/(mol*K)"),
        )
        td3 = ThermoData(
            Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"),
            Cpdata=([0.0, 0.0, 8.0, 0.0, 0.0, 0.0, 0.0], "J/(mol*K)"),
            H298=(0.0, "kJ/mol"),
            S298=(0.0, "J/(mol*K)"),
        )
        td4 = ThermoData(
            Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"),
            Cpdata=([0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "J/(mol*K)"),
            H298=(0.0, "kJ/mol"),
            S298=(5.0, "J/(mol*K)"),
        )
        td5 = ThermoData(
            Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"),
            Cpdata=([0.0, 78.0, 0.0, 0.0, 0.0, 0.0, 0.0], "J/(mol*K)"),
            H298=(3.0, "kJ/mol"),
            S298=(7.0, "J/(mol*K)"),
        )
        self.assertTrue(td1.is_all_zeros())
        self.assertFalse(td2.is_all_zeros())
        self.assertFalse(td3.is_all_zeros())
        self.assertFalse(td4.is_all_zeros())
        self.assertFalse(td5.is_all_zeros())
#!/usr/bin/env python3 ############################################################################### #                                                                             # # RMG - Reaction Mechanism Generator                                          # #                                                                             # # Copyright (c) 2002-2020 Prof. <NAME> (<EMAIL>),           # # Prof. <NAME> (<EMAIL>) and the RMG Team (<EMAIL>)   # #                                                                             # # Permission is hereby granted, free of charge, to any person obtaining a     # # copy of this software and associated documentation files (the 'Software'),  # # to deal in the Software without restriction, including without limitation   # # the rights to use, copy, modify, merge, publish, distribute, sublicense,    # # and/or sell copies of the Software, and to permit persons to whom the       # # Software is furnished to do so, subject to the following conditions:        # #                                                                             # # The above copyright notice and this permission notice shall be included in  # # all copies or substantial portions of the Software.                         # #                                                                             # # THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR  # # IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,    # # FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # # AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER      # # LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING     # # FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER         # # DEALINGS IN THE SOFTWARE.                                                   # #                                                                             # ############################################################################### This script contains unit tests of the :mod:`rmgpy.thermo.thermodata` module. ################################################################################ Contains unit tests of the :class:`ThermoData` class. A function run before each unit test in this class. Test that the ThermoData Tdata property was properly set. Test that the ThermoData Cpdata property was properly set. Test that the ThermoData H298 property was properly set. Test that the ThermoData S298 property was properly set. Test that the ThermoData Cp0 property was properly set. Test that the ThermoData CpInf property was properly set. Test that the ThermoData Tmin property was properly set. Test that the ThermoData Tmax property was properly set. Test that the ThermoData E0 property was properly set. Test that the ThermoData comment property was properly set. Test the ThermoData.is_temperature_valid() method. Test the ThermoData.get_heat_capacity() method. Test the ThermoData.get_enthalpy() method. Test the ThermoData.get_entropy() method. Test the ThermoData.get_free_energy() method. Test that a ThermoData object can be successfully pickled and         unpickled with no loss of information. Test that a ThermoData object can be successfully reconstructed from its         repr() output with no loss of information. Test whether a ThermoData object has all zero values