[Input] Create IdealGasVPSS and PDSS_IdealGas objects from YAML definitions

src/thermo/IdealSolnGasVPSS.cpp

@@ -52,9 +52,11 @@ void IdealSolnGasVPSS::setStandardConcentrationModel(const std::string& model)
 
     if (caseInsensitiveEquals(model, "unity")) {
         m_formGC = 0;
-    } else if (caseInsensitiveEquals(model, "molar_volume")) {
+    } else if (caseInsensitiveEquals(model, "species-molar-volume")
+               || caseInsensitiveEquals(model, "molar_volume")) {
         m_formGC = 1;
-    } else if (caseInsensitiveEquals(model, "solvent_volume")) {
+    } else if (caseInsensitiveEquals(model, "solvent-molar-volume")
+               || caseInsensitiveEquals(model, "solvent_volume")) {
         m_formGC = 2;
     } else {
         throw CanteraError("IdealSolnGasVPSS::setStandardConcentrationModel",
@@ -256,6 +258,18 @@ bool IdealSolnGasVPSS::addSpecies(shared_ptr<Species> spec)
 void IdealSolnGasVPSS::initThermo()
 {
     VPStandardStateTP::initThermo();
+    if (m_input.hasKey("thermo")) {
+        const string& model = m_input["thermo"].asString();
+        if (model == "ideal-solution-VPSS") {
+            setSolnMode();
+        } else if (model == "ideal-gas-VPSS") {
+            setGasMode();
+        }
+    }
+    if (m_input.hasKey("standard-concentration-basis")) {
+        setStandardConcentrationModel(m_input["standard-concentration-basis"].asString());
+    }
+
     if (m_idealGas == -1) {
         throw CanteraError("IdealSolnGasVPSS::initThermo",
             "solution / gas mode not set");

src/thermo/ThermoFactory.cpp

@@ -67,7 +67,9 @@ ThermoFactory::ThermoFactory()
     reg("IdealMolalSolution", []() { return new IdealMolalSoln(); });
     m_synonyms["ideal-molal-solution"] = "IdealMolalSolution";
     reg("IdealGasVPSS", []() { return new IdealSolnGasVPSS(); });
-    m_synonyms["IdealGasVPSS"] = "IdealSolnVPSS";
+    m_synonyms["IdealSolnVPSS"] = "IdealGasVPSS";
+    m_synonyms["ideal-solution-VPSS"] = "IdealGasVPSS";
+    m_synonyms["ideal-gas-VPSS"] = "IdealGasVPSS";
     reg("Margules", []() { return new MargulesVPSSTP(); });
     reg("IonsFromNeutralMolecule", []() { return new IonsFromNeutralVPSSTP(); });
     m_synonyms["ions-from-neutral-molecule"] = "IonsFromNeutralMolecule";
@@ -511,7 +513,12 @@ void setupPhase(ThermoPhase& thermo, AnyMap& phaseNode, const AnyMap& rootNode)
     auto* vpssThermo = dynamic_cast<VPStandardStateTP*>(&thermo);
     if (vpssThermo) {
         for (size_t k = 0; k < thermo.nSpecies(); k++) {
-            string model = thermo.species(k)->input["equation-of-state"]["model"].asString();
+            string model;
+            if (thermo.species(k)->input.hasKey("equation-of-state")) {
+                model = thermo.species(k)->input["equation-of-state"]["model"].asString();
+            } else {
+                model = "ideal-gas";
+            }
             vpssThermo->installPDSS(k, unique_ptr<PDSS>(newPDSS(model)));
         }
     }

test/data/thermo-models.yaml

@@ -92,6 +92,11 @@ phases:
   species: [KCl(l)]
   thermo: Margules
 
+- name: IdealSolnGas-gas
+  thermo: ideal-gas-VPSS
+  species: [{gas-species: [H2O, H2, O2]}]
+  state: {T: 400, P: 5 atm, X: {H2: 0.01, O2: 0.99}}
+
 
 species:
 - name: NaCl(s)
@@ -270,3 +275,37 @@ ions-from-neutral-species:
     special-species: true
     model: ions-from-neutral-molecule
     multipliers: {KCl(l): 1.5}
+
+gas-species:
+- name: H2
+  composition: {H: 2}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [2.34433112, 0.00798052075, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12,
+      -917.935173, 0.683010238]
+    - [3.3372792, -4.94024731e-05, 4.99456778e-07, -1.79566394e-10, 2.00255376e-14,
+      -950.158922, -3.20502331]
+  equation-of-state:
+    model: ideal-gas
+- name: H2O
+  composition: {H: 2, O: 1}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [4.19864056, -0.0020364341, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12,
+      -30293.7267, -0.849032208]
+    - [3.03399249, 0.00217691804, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14,
+      -30004.2971, 4.9667701]
+- name: O2
+  composition: {O: 2}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [3.78245636, -0.00299673416, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12,
+      -1063.94356, 3.65767573]
+    - [3.28253784, 0.00148308754, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14,
+      -1088.45772, 5.45323129]

test/thermo/thermoFromYaml.cpp

@@ -208,3 +208,15 @@ TEST(ThermoFromYaml, IonsFromNeutral)
     EXPECT_NEAR(mu[0], -4.66404010e+08, 1e1);
     EXPECT_NEAR(mu[1], -2.88157298e+06, 1e-1);
 }
+
+TEST(ThermoFromYaml, IdealSolnGas_gas)
+{
+    AnyMap infile = AnyMap::fromYamlFile("thermo-models.yaml");
+    auto phaseNodes = infile["phases"].asMap("name");
+    auto thermo = newPhase(*phaseNodes.at("IdealSolnGas-gas"), infile);
+
+    thermo->equilibrate("HP");
+    EXPECT_NEAR(thermo->temperature(), 479.929, 1e-3); // based on h2o2.cti
+    EXPECT_NEAR(thermo->moleFraction("H2O"), 0.01, 1e-4);
+    EXPECT_NEAR(thermo->moleFraction("H2"), 0.0, 1e-4);
+}