Add unit test for coverage dependent thermodynamics in RMG thermo classes

Author: 12Chao

test/rmgpy/thermo/convertTest.py

@@ -57,6 +57,7 @@ def setup_class(self):
             S0=(-118.46 * constants.R, "J/(mol*K)"),
             Tmin=(10, "K"),
             Tmax=(3000, "K"),
+            thermo_coverage_dependence = {'OX':{'model':'polynomial', 'enthalpy-coefficients':[1,2,3], "entropy-coefficients":[1,2,3]}},
             comment="C2H6",
         )
         self.nasa = NASA(
@@ -93,6 +94,7 @@ def setup_class(self):
             E0=(-93.6077, "kJ/mol"),
             Cp0=(4.0 * constants.R, "J/(mol*K)"),
             CpInf=(21.5 * constants.R, "J/(mol*K)"),
+            thermo_coverage_dependence = {'OX':{'model':'polynomial', 'enthalpy-coefficients':[1,2,3], "entropy-coefficients":[1,2,3]}},
             comment="C2H6",
         )
         self.thermodata = ThermoData(
@@ -108,6 +110,7 @@ def setup_class(self):
             Tmin=(10, "K"),
             Tmax=(3000, "K"),
             E0=(-93.6077, "kJ/mol"),
+            thermo_coverage_dependence = {'OX':{'model':'polynomial', 'enthalpy-coefficients':[1,2,3], "entropy-coefficients":[1,2,3]}},
             comment="C2H6",
         )
 
@@ -129,6 +132,7 @@ def test_convert_wilhoit_to_nasa(self):
             s_nasa = nasa.get_entropy(T)
             assert abs(s_nasa - s_wilhoit) < 1e0
         assert abs(wilhoit.E0.value_si - nasa.E0.value_si) < 1e1
+        assert repr(nasa.thermo_coverage_dependence) == repr(wilhoit.thermo_coverage_dependence)
 
     def test_convert_wilhoit_to_thermo_data(self):
         """
@@ -149,6 +153,7 @@ def test_convert_wilhoit_to_thermo_data(self):
         s_thermodata = thermodata.get_entropy(T)
         assert round(abs(s_thermodata - s_wilhoit), 4) == 0
         assert abs(wilhoit.E0.value_si - thermodata.E0.value_si) < 1e1
+        assert repr(thermodata.thermo_coverage_dependence) == repr(wilhoit.thermo_coverage_dependence)
 
     def test_convert_nasa_to_wilhoit(self):
         """
@@ -168,6 +173,7 @@ def test_convert_nasa_to_wilhoit(self):
             s_nasa = nasa.get_entropy(T)
             assert abs(s_nasa - s_wilhoit) < 1e0
         assert abs(nasa.E0.value_si - wilhoit.E0.value_si) < 2e1
+        assert repr(wilhoit.thermo_coverage_dependence) == repr(nasa.thermo_coverage_dependence)
 
     def test_convert_nasa_to_thermo_data(self):
         """
@@ -188,6 +194,7 @@ def test_convert_nasa_to_thermo_data(self):
         s_nasa = nasa.get_entropy(T)
         assert round(abs(s_nasa - s_thermodata), 4) == 0
         assert abs(nasa.E0.value_si - thermodata.E0.value_si) < 1e1
+        assert repr(thermodata.thermo_coverage_dependence) == repr(nasa.thermo_coverage_dependence)
 
     def test_convert_thermo_data_to_wilhoit(self):
         """
@@ -208,6 +215,7 @@ def test_convert_thermo_data_to_wilhoit(self):
         s_thermodata = thermodata.get_entropy(T)
         assert round(abs(s_thermodata - s_wilhoit), 3) == 0
         assert abs(thermodata.E0.value_si - wilhoit.E0.value_si) < 1e1
+        assert repr(wilhoit.thermo_coverage_dependence) == repr(thermodata.thermo_coverage_dependence)
 
     def test_convert_thermo_data_to_nasa(self):
         """
@@ -228,6 +236,7 @@ def test_convert_thermo_data_to_nasa(self):
         s_nasa = nasa.get_entropy(T)
         assert abs(s_nasa - s_thermodata) < 1e0
         assert abs(thermodata.E0.value_si - nasa.E0.value_si) < 1e1
+        assert repr(nasa.thermo_coverage_dependence) == repr(thermodata.thermo_coverage_dependence)
 
     def test_wilhoit_nasa_wilhoit(self):
         """
@@ -248,6 +257,7 @@ def test_wilhoit_nasa_wilhoit(self):
             s_2 = wilhoit2.get_entropy(T)
             assert abs(s_1 - s_2) < 1e0
         assert abs(wilhoit1.E0.value_si - wilhoit2.E0.value_si) < 1e1
+        assert repr(wilhoit1.thermo_coverage_dependence) == repr(wilhoit2.thermo_coverage_dependence)
 
     def test_wilhoit_thermo_data_wilhoit(self):
         """
@@ -268,3 +278,4 @@ def test_wilhoit_thermo_data_wilhoit(self):
             s_2 = wilhoit2.get_entropy(T)
             assert abs(s_1 - s_2) < 1e0
         assert abs(wilhoit1.E0.value_si - wilhoit2.E0.value_si) < 1e1
+        assert repr(wilhoit1.thermo_coverage_dependence) == repr(wilhoit2.thermo_coverage_dependence)

test/rmgpy/thermo/nasaTest.py

@@ -39,6 +39,7 @@
 import rmgpy.constants as constants
 from rmgpy.quantity import ScalarQuantity
 from rmgpy.thermo.nasa import NASA, NASAPolynomial
+from rmgpy.quantity import Dimensionless
 
 
 class TestNASA:
@@ -69,6 +70,7 @@ def setup_class(self):
         self.Tmax = 3000.0
         self.Tint = 650.73
         self.E0 = -782292.0  # J/mol.
+        self.thermo_coverage_dependence = {'OX':{'model':'polynomial', 'enthalpy-coefficients':[1,2,3], "entropy-coefficients":[1,2,3]}}
         self.comment = "C2H6"
         self.nasa = NASA(
             polynomials=[
@@ -82,6 +84,7 @@ def setup_class(self):
             Tmin=(self.Tmin, "K"),
             Tmax=(self.Tmax, "K"),
             E0=(self.E0, "J/mol"),
+            thermo_coverage_dependence=self.thermo_coverage_dependence,
             comment=self.comment,
         )
 
@@ -136,6 +139,12 @@ def test_comment(self):
         Test that the NASA comment property was properly set.
         """
         assert self.nasa.comment == self.comment
+    
+    def test_thermo_coverage_dependence(self):
+        """
+        Test that the thermo_coverage_dependence property was properly set.
+        """
+        assert repr(self.nasa.thermo_coverage_dependence) == repr(self.thermo_coverage_dependence)
 
     def test_is_temperature_valid(self):
         """
@@ -263,6 +272,7 @@ def test_pickle(self):
         assert self.nasa.Tmax.units == nasa.Tmax.units
         assert self.nasa.E0.value == nasa.E0.value
         assert self.nasa.E0.units == nasa.E0.units
+        assert repr(self.nasa.thermo_coverage_dependence) == repr(nasa.thermo_coverage_dependence)
         assert self.nasa.comment == nasa.comment
 
     def test_repr(self):
@@ -296,6 +306,7 @@ def test_repr(self):
         assert self.nasa.Tmax.units == nasa.Tmax.units
         assert self.nasa.E0.value == nasa.E0.value
         assert self.nasa.E0.units == nasa.E0.units
+        assert repr(self.nasa.thermo_coverage_dependence) == repr(nasa.thermo_coverage_dependence)
         assert self.nasa.comment == nasa.comment
 
     def test_to_cantera(self):
@@ -326,6 +337,7 @@ def test_to_nasa(self):
 
         spc = Species().from_smiles("CC")
         spc.get_thermo_data()
+        spc.thermo.thermo_coverage_dependence = self.thermo_coverage_dependence
 
         T = 1350.0  # not 298K!
 
@@ -353,6 +365,7 @@ def test_to_nasa(self):
 
         assert round(abs(s_nasa - s_td), -1) == 0
         assert wilhoit.comment == nasa.comment
+        assert repr(wilhoit.thermo_coverage_dependence) == repr(nasa.thermo_coverage_dependence)
 
         # nasa to wilhoi performed in wilhoitTest
 
@@ -364,6 +377,7 @@ def test_nasa_as_dict_full(self):
         assert nasa_dict["E0"]["value"] == self.E0
         assert nasa_dict["Tmin"]["value"] == self.Tmin
         assert nasa_dict["Tmax"]["value"] == self.Tmax
+        assert repr(nasa_dict["thermo_coverage_dependence"]) == "{'OX': {'model': 'polynomial', 'enthalpy-coefficients': [{'class': 'ScalarQuantity', 'value': 1.0}, {'class': 'ScalarQuantity', 'value': 2.0}, {'class': 'ScalarQuantity', 'value': 3.0}], 'entropy-coefficients': [{'class': 'ScalarQuantity', 'value': 1.0}, {'class': 'ScalarQuantity', 'value': 2.0}, {'class': 'ScalarQuantity', 'value': 3.0}]}}"
         assert nasa_dict["comment"] == self.comment
         assert tuple(nasa_dict["polynomials"]["polynomial1"]["coeffs"]["object"]) == tuple(self.coeffs_low)
         assert tuple(nasa_dict["polynomials"]["polynomial2"]["coeffs"]["object"]) == tuple(self.coeffs_high)

test/rmgpy/thermo/thermodataTest.py

@@ -53,6 +53,7 @@ def setup_class(self):
         self.Tmin = 100.0
         self.Tmax = 3000.0
         self.E0 = -782292.0
+        self.thermo_coverage_dependence = {'OX':{'model':'polynomial', 'enthalpy-coefficients':[1,2,3], "entropy-coefficients":[1,2,3]}}
         self.comment = "C2H6"
         self.thermodata = ThermoData(
             Tdata=(self.Tdata, "K"),
@@ -64,6 +65,7 @@ def setup_class(self):
             Tmin=(self.Tmin, "K"),
             Tmax=(self.Tmax, "K"),
             E0=(self.E0, "J/mol"),
+            thermo_coverage_dependence=self.thermo_coverage_dependence,
             comment=self.comment,
         )
 
@@ -130,6 +132,12 @@ def test_comment(self):
         Test that the ThermoData comment property was properly set.
         """
         assert self.thermodata.comment == self.comment
+    
+    def test_thermo_coverage_dependence(self):
+        """
+        Test that the ThermoData thermo_coverage_dependence property was properly set.
+        """
+        assert repr(self.thermodata.thermo_coverage_dependence) == repr(self.thermo_coverage_dependence)
 
     def test_is_temperature_valid(self):
         """
@@ -261,6 +269,7 @@ def test_pickle(self):
         assert round(abs(self.thermodata.E0.value - thermodata.E0.value), 4) == 0
         assert self.thermodata.E0.units == thermodata.E0.units
         assert self.thermodata.label == thermodata.label
+        assert repr(self.thermodata.thermo_coverage_dependence) == repr(thermodata.thermo_coverage_dependence)
         assert self.thermodata.comment == thermodata.comment
 
     def test_repr(self):
@@ -295,6 +304,7 @@ def test_repr(self):
         assert round(abs(self.thermodata.E0.value - thermodata.E0.value), 4) == 0
         assert self.thermodata.E0.units == thermodata.E0.units
         assert self.thermodata.label == thermodata.label
+        assert repr(self.thermodata.thermo_coverage_dependence) == repr(thermodata.thermo_coverage_dependence)
         assert self.thermodata.comment == thermodata.comment
 
     def test_is_all_zeros(self):

test/rmgpy/thermo/wilhoitTest.py

@@ -45,7 +45,6 @@ class TestWilhoit:
     """
     Contains unit tests of the :class:`Wilhoit` class.
     """
-
     def setup_class(self):
         self.Cp0 = 4.0
         self.CpInf = 21.5
@@ -59,6 +58,7 @@ def setup_class(self):
         self.Tmin = 300.0
         self.Tmax = 3000.0
         self.comment = "C2H6"
+        self.thermo_coverage_dependence = {'OX':{'model':'polynomial', 'enthalpy-coefficients':[1,2,3], "entropy-coefficients":[1,2,3]}}
         self.wilhoit = Wilhoit(
             Cp0=(self.Cp0 * constants.R, "J/(mol*K)"),
             CpInf=(self.CpInf * constants.R, "J/(mol*K)"),
@@ -71,6 +71,7 @@ def setup_class(self):
             S0=(self.S0 * constants.R, "J/(mol*K)"),
             Tmin=(self.Tmin, "K"),
             Tmax=(self.Tmax, "K"),
+            thermo_coverage_dependence=self.thermo_coverage_dependence,
             comment=self.comment,
         )
 
@@ -159,6 +160,12 @@ def test_comment(self):
         Test that the Wilhoit comment property was properly set.
         """
         assert self.wilhoit.comment == self.comment
+    
+    def test_thermo_coverage_dependence(self):
+        """
+        Test that the Wilhoit thermo_coverage_dependence property was properly set.
+        """
+        assert repr(self.wilhoit.thermo_coverage_dependence) == repr(self.thermo_coverage_dependence)
 
     def test_is_temperature_valid(self):
         """
@@ -287,6 +294,7 @@ def test_pickle(self):
         assert self.wilhoit.Tmax.units == wilhoit.Tmax.units
         assert round(abs(self.wilhoit.E0.value - wilhoit.E0.value), 4) == 0
         assert self.wilhoit.E0.units == wilhoit.E0.units
+        assert repr(self.wilhoit.thermo_coverage_dependence) == repr(wilhoit.thermo_coverage_dependence)
         assert self.wilhoit.comment == wilhoit.comment
 
     def test_repr(self):
@@ -318,6 +326,7 @@ def test_repr(self):
         assert self.wilhoit.Tmax.units == wilhoit.Tmax.units
         assert round(abs(self.wilhoit.E0.value - wilhoit.E0.value), 1) == 0
         assert self.wilhoit.E0.units == wilhoit.E0.units
+        assert repr(self.wilhoit.thermo_coverage_dependence) == repr(wilhoit.thermo_coverage_dependence)
         assert self.wilhoit.comment == wilhoit.comment
 
     def test_fit_to_data(self):
@@ -381,6 +390,7 @@ def test_to_wilhoit(self):
 
         spc = Species().from_smiles("CC")
         spc.get_thermo_data()
+        spc.thermo.thermo_coverage_dependence = self.thermo_coverage_dependence
 
         T = 1350.0  # not 298K!
 
@@ -448,6 +458,16 @@ def test_wilhoit_as_dict(self):
                 "value": 178.76114800000002,
             },
             "class": "Wilhoit",
+            'thermo_coverage_dependence': {'OX': {
+                                                   'model': 'polynomial', 
+                                                   'enthalpy-coefficients': [{'class': 'ScalarQuantity', 'value': 1.0}, 
+                                                                             {'class': 'ScalarQuantity', 'value': 2.0}, 
+                                                                             {'class': 'ScalarQuantity', 'value': 3.0}
+                                                                            ], 
+                                                   'entropy-coefficients': [{'class': 'ScalarQuantity', 'value': 1.0}, 
+                                                                            {'class': 'ScalarQuantity', 'value': 2.0}, 
+                                                                            {'class': 'ScalarQuantity', 'value': 3.0}
+                                                                            ]}}
         }
 
     def test_make_wilhoit(self):