[UnitTests] Update tests (WIP)

Author: ischoegl

interfaces/cython/cantera/test/test_jacobian.py

@@ -395,7 +395,7 @@ class TestThreeBody(HydrogenOxygen, utilities.CanteraTest):
     # Three body reaction with default efficiency
     rxn_idx = 1
     equation = "H + O + M <=> OH + M"
-    rate_type = "Arrhenius"
+    rate_type = "three-body-Arrhenius"
 
     @classmethod
     def setUpClass(cls):
@@ -463,7 +463,7 @@ class TestThreeBodyNoDefault(EdgeCases, utilities.CanteraTest):
     # Three body reaction without default efficiency
     rxn_idx = 4
     equation = "H + O + M <=> OH + M"
-    rate_type = "Arrhenius"
+    rate_type = "three-body-Arrhenius"
 
     @classmethod
     def setUpClass(cls):

interfaces/cython/cantera/test/test_reaction.py

@@ -24,9 +24,9 @@ def test_implicit_three_body(self):
             rate-constant: {A: 2.08e+19, b: -1.24, Ea: 0.0}
             """
         rxn1 = ct.Reaction.from_yaml(yaml1, self.gas)
-        self.assertEqual(rxn1.reaction_type, "three-body")
-        self.assertEqual(rxn1.default_efficiency, 0.)
-        self.assertEqual(rxn1.efficiencies, {"O2": 1})
+        assert rxn1.rate.type == "three-body-Arrhenius"
+        assert rxn1.rate.default_efficiency == 0.
+        assert rxn1.rate.efficiencies == {"O2": 1}
 
         yaml2 = """
             equation: H + O2 + M <=> HO2 + M
@@ -36,8 +36,9 @@ def test_implicit_three_body(self):
             efficiencies: {O2: 1.0}
             """
         rxn2 = ct.Reaction.from_yaml(yaml2, self.gas)
-        self.assertEqual(rxn1.efficiencies, rxn2.efficiencies)
-        self.assertEqual(rxn1.default_efficiency, rxn2.default_efficiency)
+        assert rxn2.rate.type == "three-body-Arrhenius"
+        assert rxn1.rate.efficiencies == rxn2.rate.efficiencies
+        assert rxn1.rate.default_efficiency == rxn2.rate.default_efficiency
 
     def test_duplicate(self):
         # @todo simplify this test
@@ -46,25 +47,27 @@ def test_duplicate(self):
                            species=self.gas.species(), reactions=[])
 
         yaml1 = """
-            equation: H + O2 + H2O <=> HO2 + H2O
+            equation: H + O2 + M <=> HO2 + M
             rate-constant: {A: 1.126e+19, b: -0.76, Ea: 0.0}
+            type: three-body
+            default-efficiency: 0
+            efficiencies: {H2O: 1}
             """
         rxn1 = ct.Reaction.from_yaml(yaml1, gas1)
+        print(rxn1.reaction_type, rxn1.rate.type)
+        assert rxn1.rate.type == "three-body-Arrhenius"
 
         yaml2 = """
-            equation: H + O2 + M <=> HO2 + M
+            equation: H + O2 + H2O <=> HO2 + H2O
             rate-constant: {A: 1.126e+19, b: -0.76, Ea: 0.0}
-            type: three-body
-            default-efficiency: 0
-            efficiencies: {H2O: 1}
             """
         rxn2 = ct.Reaction.from_yaml(yaml2, gas1)
+        assert rxn2.rate.type == "three-body-Arrhenius"
 
-        self.assertEqual(rxn1.reaction_type, rxn2.reaction_type)
         self.assertEqual(rxn1.reactants, rxn2.reactants)
         self.assertEqual(rxn1.products, rxn2.products)
-        self.assertEqual(rxn1.efficiencies, rxn2.efficiencies)
-        self.assertEqual(rxn1.default_efficiency, rxn2.default_efficiency)
+        assert rxn1.rate.efficiencies == rxn2.rate.efficiencies
+        assert rxn1.rate.default_efficiency == rxn2.rate.default_efficiency
 
         gas1.add_reaction(rxn1)
         gas1.add_reaction(rxn2)
@@ -1290,11 +1293,12 @@ class TestThreeBody(TestThreeBody2):
     # test updated version of three-body reaction
 
     _legacy = False
-    _rxn_type = "three-body"
-    _rate_type = "Arrhenius"
+    _rxn_type = "reaction"
+    _rate_type = "three-body-Arrhenius"
+    _rate_cls = ct.ThreeBodyArrheniusRate
     _yaml = """
         equation: 2 O + M <=> O2 + M
-        type: three-body
+        type: three-body-Arrhenius
         rate-constant: {A: 1.2e+11, b: -1.0, Ea: 0.0 cal/mol}
         efficiencies: {H2: 2.4, H2O: 15.4, AR: 0.83}
         """

test/kinetics/kineticsFromYaml.cpp

@@ -79,11 +79,12 @@ TEST(Reaction, ThreeBodyFromYaml3)
 
     auto R = newReaction(rxn, *(sol->kinetics()));
     EXPECT_EQ(R->reactants.count("M"), (size_t) 0);
-    EXPECT_EQ(R->type(), "three-body");
-    EXPECT_DOUBLE_EQ(R->thirdBody()->efficiencies["H2O"], 5.0);
-    EXPECT_DOUBLE_EQ(R->thirdBody()->default_efficiency, 1.0);
-
-    const auto& rate = std::dynamic_pointer_cast<ArrheniusRate>(R->rate());
+    EXPECT_EQ(R->type(), "reaction");
+    const auto& rate = std::dynamic_pointer_cast<ThreeBodyArrheniusRate>(R->rate());
+    AnyMap efficiencies;
+    rate->getEfficiencies(efficiencies);
+    EXPECT_DOUBLE_EQ(efficiencies["H2O"].asDouble(), 5.0);
+    EXPECT_DOUBLE_EQ(rate->defaultEfficiency(), 1.0);
     EXPECT_DOUBLE_EQ(rate->preExponentialFactor(), 1.2e11);
 }
 
@@ -539,7 +540,7 @@ TEST_F(ReactionToYaml, threeBody)
     soln = newSolution("h2o2.yaml", "", "None");
     soln->thermo()->setState_TPY(1000, 2e5, "H2:1.0, O2:0.5, O:1e-8, OH:3e-8, H:2e-7");
     duplicateReaction(1);
-    EXPECT_TRUE(std::dynamic_pointer_cast<ThreeBodyReaction3>(duplicate));
+    EXPECT_TRUE(std::dynamic_pointer_cast<ThreeBodyArrheniusRate>(duplicate->rate()));
     compareReactions();
 }