[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_kinetics.py

@@ -70,14 +70,15 @@ def test_legacy_reaction_rate(self):
         ct.make_deprecation_warnings_fatal() # re-enable fatal deprecation warnings
 
         fwd_rates = self.phase.forward_rate_constants
-        ix_3b = np.array([r.reaction_type == "three-body" for r in self.phase.reactions()])
+        ix_3b = np.array([r.rate.type == "three-body-Arrhenius" for r in self.phase.reactions()])
         ix_other = ix_3b == False
 
         self.assertArrayNear(fwd_rates_legacy[ix_other], fwd_rates[ix_other])
         self.assertFalse((fwd_rates_legacy[ix_3b] == fwd_rates[ix_3b]).any())
 
     def test_reaction_type(self):
-        self.assertIn(self.phase.reaction(0).reaction_type, "three-body")
+        self.assertIn(self.phase.reaction(0).reaction_type, "reaction")
+        self.assertIn(self.phase.reaction(0).rate.type, "three-body-Arrhenius")
         self.assertIn(self.phase.reaction(2).reaction_type, "reaction")
         self.assertIn(self.phase.reaction(2).rate.type, "Arrhenius")
         self.assertEqual(self.phase.reaction(21).reaction_type, "falloff")
@@ -992,10 +993,10 @@ def test_from_yaml(self):
                 " efficiencies: {H2: 2.4, H2O: 15.4, AR: 0.83}}",
                 self.gas)
 
-        self.assertTrue(isinstance(r, ct.ThreeBodyReaction))
+        self.assertTrue(isinstance(r.rate, ct.ThreeBodyArrheniusRate))
         self.assertEqual(r.reactants['O'], 2)
         self.assertEqual(r.products['O2'], 1)
-        self.assertEqual(r.efficiencies['H2O'], 15.4)
+        self.assertEqual(r.rate.efficiencies["H2O"], 15.4)
         self.assertEqual(r.rate.temperature_exponent, -1.0)
         self.assertIn('O', r)
         self.assertIn('O2', r)
@@ -1127,9 +1128,9 @@ def test_negative_A_falloff(self):
         self.assertLess(gas.forward_rate_constants, 0)
 
     def test_threebody(self):
-        r = ct.ThreeBodyReaction({"O":1, "H":1}, {"OH":1},
-                                 ct.ArrheniusRate(5e11, -1.0, 0.0))
-        r.efficiencies = {"AR":0.7, "H2":2.0, "H2O":6.0}
+        r = ct.Reaction({"O":1, "H":1}, {"OH":1},
+                         ct.ThreeBodyArrheniusRate(5e11, -1.0, 0.0))
+        r.rate.efficiencies = {"AR":0.7, "H2":2.0, "H2O":6.0}
 
         gas2 = ct.Solution(thermo='IdealGas', kinetics='GasKinetics',
                            species=self.species, reactions=[r])
@@ -1469,7 +1470,7 @@ def test_modify_third_body(self):
 
         A2 = 1.7 * A1
         b2 = b1 - 0.1
-        R.rate = ct.ArrheniusRate(A2, b2, 0.0)
+        R.rate = ct.ThreeBodyArrheniusRate(A2, b2, 0.0)
         gas.modify_reaction(5, R)
         kf2 = gas.forward_rate_constants[5]
         self.assertNear((A2*T**b2) / (A1*T**b1), kf2/kf1)

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 +47,26 @@ 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)
+        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)
@@ -1286,19 +1288,40 @@ def test_efficiencies(self):
         self.assertEqual(rxn.efficiencies, self._kwargs["efficiencies"])
 
 
-class TestThreeBody(TestThreeBody2):
+class TestThreeBody(ReactionTests, utilities.CanteraTest):
     # test updated version of three-body reaction
 
+    _cls = ct.Reaction
+    _equation = "2 O + M <=> O2 + M"
+    _rate = {"A": 1.2e11, "b": -1.0, "Ea": 0.0}
+    _kwargs = {"efficiencies": {"H2": 2.4, "H2O": 15.4, "AR": 0.83}}
+    _index = 1
     _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}
         """
 
+    @classmethod
+    def setUpClass(cls):
+        ReactionTests.setUpClass()
+        cls._rate_obj = ct.ThreeBodyArrheniusRate(1.2e11, -1.0, 0.0, **cls._kwargs)
+
+    def from_parts(self):
+        rxn = ReactionTests.from_parts(self)
+        rxn.rate.efficiencies = self._kwargs["efficiencies"]
+        return rxn
+
+    def test_efficiencies(self):
+        # check efficiencies
+        rxn = self.from_parts()
+        self.assertEqual(rxn.rate.efficiencies, self._kwargs["efficiencies"])
+
 
 class TestImplicitThreeBody(TestThreeBody):
     # test three-body reactions with explicit collision parther
@@ -1314,15 +1337,15 @@ class TestImplicitThreeBody(TestThreeBody):
 
     def from_parts(self):
         rxn = ReactionTests.from_parts(self)
-        rxn.efficiencies = {"O2": 1.}
-        rxn.default_efficiency = 0
+        rxn.rate.efficiencies = {"O2": 1.}
+        rxn.rate.default_efficiency = 0
         return rxn
 
     def test_efficiencies(self):
         # overload of default tester
         rxn = self.from_rate(self._rate_obj)
-        self.assertEqual(rxn.efficiencies, {"O2": 1.})
-        self.assertEqual(rxn.default_efficiency, 0.)
+        self.assertEqual(rxn.rate.efficiencies, {"O2": 1.})
+        self.assertEqual(rxn.rate.default_efficiency, 0.)
 
 
 class TestTwoTempPlasma(ReactionTests, utilities.CanteraTest):

test/kinetics/kineticsFromScratch3.cpp

@@ -73,10 +73,9 @@ TEST_F(KineticsFromScratch3, add_three_body_reaction)
     //     efficiencies: {AR: 0.83, H2: 2.4, H2O: 15.4}
     Composition reac = parseCompString("O:2");
     Composition prod = parseCompString("O2:1");
-    ArrheniusRate rate(1.2e11, -1.0, 0.0);
-    ThirdBody tbody;
-    tbody.efficiencies = parseCompString("AR:0.83 H2:2.4 H2O:15.4");
-    auto R = make_shared<ThreeBodyReaction3>(reac, prod, rate, tbody);
+    auto rate = make_shared<ThreeBodyArrheniusRate>(1.2e11, -1.0, 0.0);
+    rate->setEfficiencies(parseCompString("AR:0.83 H2:2.4 H2O:15.4"));
+    auto R = make_shared<Reaction>(reac, prod, rate);
 
     kin.addReaction(R);
     check_rates(1);
@@ -86,10 +85,9 @@ TEST_F(KineticsFromScratch3, undefined_third_body)
 {
     Composition reac = parseCompString("O:2");
     Composition prod = parseCompString("O2:1");
-    ArrheniusRate rate(1.2e11, -1.0, 0.0);
-    ThirdBody tbody;
-    tbody.efficiencies = parseCompString("H2:0.1 CO2:0.83");
-    auto R = make_shared<ThreeBodyReaction3>(reac, prod, rate, tbody);
+    auto rate = make_shared<ThreeBodyArrheniusRate>(1.2e11, -1.0, 0.0);
+    rate->setEfficiencies(parseCompString("H2:0.1 CO2:0.83"));
+    auto R = make_shared<Reaction>(reac, prod, rate);
 
     ASSERT_THROW(kin.addReaction(R), CanteraError);
 }
@@ -98,10 +96,9 @@ TEST_F(KineticsFromScratch3, skip_undefined_third_body)
 {
     Composition reac = parseCompString("O:2");
     Composition prod = parseCompString("O2:1");
-    ArrheniusRate rate(1.2e11, -1.0, 0.0);
-    ThirdBody tbody;
-    tbody.efficiencies = parseCompString("H2:0.1 CO2:0.83");
-    auto R = make_shared<ThreeBodyReaction3>(reac, prod, rate, tbody);
+    auto rate = make_shared<ThreeBodyArrheniusRate>(1.2e11, -1.0, 0.0);
+    rate->setEfficiencies(parseCompString("H2:0.1 CO2:0.83"));
+    auto R = make_shared<Reaction>(reac, prod, rate);
 
     kin.skipUndeclaredThirdBodies(true);
     kin.addReaction(R);

test/kinetics/kineticsFromYaml.cpp

@@ -79,11 +79,10 @@ 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());
+    EXPECT_DOUBLE_EQ(rate->efficiencies()["H2O"], 5.0);
+    EXPECT_DOUBLE_EQ(rate->defaultEfficiency(), 1.0);
     EXPECT_DOUBLE_EQ(rate->preExponentialFactor(), 1.2e11);
 }
 
@@ -539,7 +538,7 @@ 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();
 }