[Input] Improve behavior when kinetics / reactions are unspecified

Including a 'reactions' field without a 'kinetics' field in the phase definition is an error. Including a 'kinetics' field without a 'reactions' field is fine, even if no 'reactions' section exists.
Cantera · Dec 16, 2019 · 8b95189 · 8b95189
1 parent c4c30e3
commit 8b95189
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Showing 4 changed files with 110 additions and 7 deletions.
diff --git a/src/kinetics/KineticsFactory.cpp b/src/kinetics/KineticsFactory.cpp
@@ -62,9 +62,7 @@ unique_ptr<Kinetics> newKinetics(vector<ThermoPhase*>& phases,
         kin->addPhase(*phase);
     }
     kin->init();
-    if (kin->kineticsType() != "Kinetics") {
-        addReactions(*kin, phaseNode, rootNode);
-    }
+    addReactions(*kin, phaseNode, rootNode);
     return kin;
 }
 
@@ -103,10 +101,15 @@ void addReactions(Kinetics& kin, const AnyMap& phaseNode, const AnyMap& rootNode
     vector<string> sections, rules;
 
     if (phaseNode.hasKey("reactions")) {
+        if (kin.kineticsType() == "Kinetics") {
+            throw InputFileError("addReactions", phaseNode["reactions"],
+                "Phase entry includes a 'reactions' field but does not "
+                "specify a kinetics model.");
+        }
         const auto& reactionsNode = phaseNode.at("reactions");
-        if (reactionsNode.is<string>()) {
+        if (reactionsNode.is<string>() && rootNode.hasKey("reactions")) {
             // Specification of the rule for adding species from the default
-            // 'reactions' section
+            // 'reactions' section, if it exists
             sections.push_back("reactions");
             rules.push_back(reactionsNode.asString());
         } else if (reactionsNode.is<vector<string>>()) {
@@ -123,8 +126,9 @@ void addReactions(Kinetics& kin, const AnyMap& phaseNode, const AnyMap& rootNode
                 rules.push_back(item.begin()->second.asString());
             }
         }
-    } else {
-        // Default behavior is to add all reactions from the 'reactions' section
+    } else if (kin.kineticsType() != "Kinetics" && rootNode.hasKey("reactions")) {
+        // Default behavior is to add all reactions from the 'reactions'
+        // section, if a 'kinetics' model has been specified
         sections.push_back("reactions");
         rules.push_back("all");
     }

diff --git a/test/data/phase-reaction-spec1.yaml b/test/data/phase-reaction-spec1.yaml
@@ -0,0 +1,24 @@
+phases:
+  # should work fine
+- name: nokinetics-noreactions
+  species: [{gri30.yaml/species: [O2, H2, H2O]}]
+  thermo: ideal-gas
+
+  # should also work fine
+- name: kinetics-noreactions
+  species: [{gri30.yaml/species: [O2, H2, H2O]}]
+  thermo: ideal-gas
+  kinetics: gas
+
+  # should also work fine
+- name: kinetics-zero-reactions
+  species: [{gri30.yaml/species: [O2, H2, H2O]}]
+  thermo: ideal-gas
+  kinetics: gas
+  reactions: all
+
+  # should be an error
+- name: nokinetics-reactions
+  species: [{gri30.yaml/species: [O2, H2, H2O]}]
+  thermo: ideal-gas
+  reactions: all
diff --git a/test/data/phase-reaction-spec2.yaml b/test/data/phase-reaction-spec2.yaml
@@ -0,0 +1,21 @@
+phases:
+  # should work fine (no reactions)
+- name: nokinetics-noreactions
+  species: [{gri30.yaml/species: [O2, H2, H2O]}]
+  thermo: ideal-gas
+
+  # should also work fine (all reactions)
+- name: kinetics-noreactions
+  species: [{gri30.yaml/species: [O2, H2, H2O]}]
+  thermo: ideal-gas
+  kinetics: gas
+
+  # should be an error
+- name: nokinetics-reactions
+  species: [{gri30.yaml/species: [O2, H2, H2O]}]
+  thermo: ideal-gas
+  reactions: all
+
+reactions:
+- equation: 2 H2 + O2 => 2 H2O
+  rate-constant: {A: 1.4e11, b: 0.5, Ea: 2400 cal/mol}
diff --git a/test/kinetics/kineticsFromYaml.cpp b/test/kinetics/kineticsFromYaml.cpp
@@ -251,3 +251,57 @@ TEST(Kinetics, ElectrochemFromYaml)
     EXPECT_NEAR(ropf[0], 0.279762338, 1e-8);
     EXPECT_NEAR(ropr[0], 0.045559670, 1e-8);
 }
+
+TEST(KineticsFromYaml, NoKineticsModelOrReactionsField1)
+{
+    auto soln = newSolution("phase-reaction-spec1.yaml",
+                            "nokinetics-noreactions");
+    EXPECT_EQ(soln->kinetics()->kineticsType(), "Kinetics");
+    EXPECT_EQ(soln->kinetics()->nReactions(), (size_t) 0);
+}
+
+TEST(KineticsFromYaml, NoKineticsModelOrReactionsField2)
+{
+    auto soln = newSolution("phase-reaction-spec2.yaml",
+                            "nokinetics-noreactions");
+    EXPECT_EQ(soln->kinetics()->kineticsType(), "Kinetics");
+    EXPECT_EQ(soln->kinetics()->nReactions(), (size_t) 0);
+}
+
+TEST(KineticsFromYaml, KineticsModelWithoutReactionsField1)
+{
+    auto soln = newSolution("phase-reaction-spec1.yaml",
+                            "kinetics-noreactions");
+    EXPECT_EQ(soln->kinetics()->kineticsType(), "Gas");
+    EXPECT_EQ(soln->kinetics()->nReactions(), (size_t) 0);
+}
+
+TEST(KineticsFromYaml, KineticsModelWithZeroReactions)
+{
+    auto soln = newSolution("phase-reaction-spec1.yaml",
+                            "kinetics-zero-reactions");
+    EXPECT_EQ(soln->kinetics()->kineticsType(), "Gas");
+    EXPECT_EQ(soln->kinetics()->nReactions(), (size_t) 0);
+}
+
+TEST(KineticsFromYaml, KineticsModelWithoutReactionsField2)
+{
+    auto soln = newSolution("phase-reaction-spec2.yaml",
+                            "kinetics-noreactions");
+    EXPECT_EQ(soln->kinetics()->kineticsType(), "Gas");
+    EXPECT_EQ(soln->kinetics()->nReactions(), (size_t) 1);
+}
+
+TEST(KineticsFromYaml, ReactionsFieldWithoutKineticsModel1)
+{
+    EXPECT_THROW(newSolution("phase-reaction-spec1.yaml",
+                             "nokinetics-reactions"),
+                 InputFileError);
+}
+
+TEST(KineticsFromYaml, ReactionsFieldWithoutKineticsModel2)
+{
+    EXPECT_THROW(newSolution("phase-reaction-spec2.yaml",
+                             "nokinetics-reactions"),
+                 InputFileError);
+}