[Thermo] Fix creation of IonsFromNeutralVPSSTP objects

Added a mock input file derived from the initialization code in IonsFromNeutralVPSSTP and PDSS_IonsFromNeutral.
Cantera · Feb 23, 2017 · 3a11938 · 3a11938
1 parent dfb32f0
commit 3a11938
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Showing 5 changed files with 123 additions and 24 deletions.
diff --git a/include/cantera/thermo/IonsFromNeutralVPSSTP.h b/include/cantera/thermo/IonsFromNeutralVPSSTP.h
@@ -291,6 +291,7 @@ class IonsFromNeutralVPSSTP : public GibbsExcessVPSSTP
 
     virtual void initThermo();
     virtual void initThermoXML(XML_Node& phaseNode, const std::string& id);
+    virtual void setParametersFromXML(const XML_Node& thermoNode);
 
 private:
     //! Initialize lengths of local variables after all species have

diff --git a/src/thermo/IonsFromNeutralVPSSTP.cpp b/src/thermo/IonsFromNeutralVPSSTP.cpp
@@ -532,6 +532,29 @@ static double factorOverlap(const std::vector<std::string>& elnamesVN ,
     }
     return fMax;
 }
+
+void IonsFromNeutralVPSSTP::setParametersFromXML(const XML_Node& thermoNode)
+{
+    GibbsExcessVPSSTP::setParametersFromXML(thermoNode);
+    // Find the Neutral Molecule Phase
+    if (!thermoNode.hasChild("neutralMoleculePhase")) {
+        throw CanteraError("IonsFromNeutralVPSSTP::initThermoXML",
+                           "no neutralMoleculePhase XML node");
+    }
+    XML_Node& neutralMoleculeNode = thermoNode.child("neutralMoleculePhase");
+
+    XML_Node* neut_ptr = get_XML_Node(neutralMoleculeNode["datasrc"], 0);
+    if (!neut_ptr) {
+        throw CanteraError("IonsFromNeutralVPSSTP::initThermoXML",
+                           "neut_ptr = 0");
+    }
+
+    // Create the neutralMolecule ThermoPhase if we haven't already
+    if (!neutralMoleculePhase_) {
+        neutralMoleculePhase_ = newPhase(*neut_ptr);
+    }
+}
+
 void IonsFromNeutralVPSSTP::initThermoXML(XML_Node& phaseNode, const std::string& id_)
 {
     if (id_.size() > 0 && phaseNode.id() != id_) {
@@ -553,24 +576,6 @@ void IonsFromNeutralVPSSTP::initThermoXML(XML_Node& phaseNode, const std::string
                            + thermoNode["model"]);
     }
 
-    // Find the Neutral Molecule Phase
-    if (!thermoNode.hasChild("neutralMoleculePhase")) {
-        throw CanteraError("IonsFromNeutralVPSSTP::initThermoXML",
-                           "no neutralMoleculePhase XML node");
-    }
-    XML_Node& neutralMoleculeNode = thermoNode.child("neutralMoleculePhase");
-
-    XML_Node* neut_ptr = get_XML_Node(neutralMoleculeNode["datasrc"], 0);
-    if (!neut_ptr) {
-        throw CanteraError("IonsFromNeutralVPSSTP::initThermoXML",
-                           "neut_ptr = 0");
-    }
-
-    // Create the neutralMolecule ThermoPhase if we haven't already
-    if (!neutralMoleculePhase_) {
-        neutralMoleculePhase_ = newPhase(*neut_ptr);
-    }
-
     cationList_.clear();
     for (size_t k = 0; k < m_kk; k++) {
         if (charge(k) > 0) {

diff --git a/src/thermo/SpeciesThermoFactory.cpp b/src/thermo/SpeciesThermoFactory.cpp
@@ -379,6 +379,14 @@ static SpeciesThermoInterpType* newAdsorbateThermoFromXML(const XML_Node& f)
 
 SpeciesThermoInterpType* newSpeciesThermoInterpType(const XML_Node& thermo)
 {
+    std::string model = ba::to_lower_copy(thermo["model"]);
+    if (model == "hkft" || model == "ionfromneutral") {
+        // Some PDSS species use the 'thermo' node, but don't specify a
+        // SpeciesThermoInterpType parameterization. This function needs to
+        // just ignore this data.
+        return 0;
+    }
+
     // Get the children of the thermo XML node. In the next bit of code we take
     // out the comments that may have been children of the thermo XML node by
     // doing a selective copy. These shouldn't interfere with the algorithm at
@@ -408,7 +416,6 @@ SpeciesThermoInterpType* newSpeciesThermoInterpType(const XML_Node& thermo)
             "Too many regions in thermo parameterization.");
     }
 
-    std::string model = ba::to_lower_copy(thermo["model"]);
     if (model == "mineraleq3") {
         if (thermoType != "mineq3") {
             throw CanteraError("newSpeciesThermoInterpType",
@@ -427,11 +434,6 @@ SpeciesThermoInterpType* newSpeciesThermoInterpType(const XML_Node& thermo)
         return newNasa9ThermoFromXML(tp);
     } else if (thermoType == "adsorbate") {
         return newAdsorbateThermoFromXML(*tp[0]);
-    } else if (model == "hkft" || model == "ionfromneutral") {
-        // Some PDSS species use the 'thermo' node, but don't specify a
-        // SpeciesThermoInterpType parameterization. This function needs to just
-        // ignore this data.
-        return 0;
     } else {
         throw CanteraError("newSpeciesThermoInterpType",
             "Unknown species thermo model '" + thermoType + "'.");

diff --git a/test/data/mock_ion.xml b/test/data/mock_ion.xml
@@ -0,0 +1,81 @@
+
+<?xml version="1.0"?>
+<ctml>
+  <validate reactions="yes" species="yes"/>
+
+  <phase dim="3" id="mock_ion_phase">
+    <elementArray datasrc="elements.xml">
+       K Cl
+    </elementArray>
+    <speciesArray datasrc="#species_data">
+        K+ Cl-
+    </speciesArray>
+    <thermo model="IonsFromNeutralMolecule">
+        <neutralMoleculePhase datasrc="../data/mock_ion.xml#mock_neutral" />
+       <variablePressureStandardStateManager model="general" />
+       <standardConc model="constant_volume" />
+    </thermo>
+    <transport model="None"/>
+    <kinetics model="none"/>
+  </phase>
+
+  <phase dim="3" id="mock_neutral">
+    <elementArray datasrc="elements.xml">
+       K Cl
+    </elementArray>
+    <speciesArray datasrc="#species_data">
+        KCl(L)
+    </speciesArray>
+    <thermo model="Margules">
+       <standardConc model="constant_volume" />
+      <activityCoefficients model="Margules" TempModel="constant">
+       </activityCoefficients>
+    </thermo>
+    <transport model="None"/>
+    <kinetics model="none"/>
+  </phase>
+
+ <!-- species definitions     -->
+  <speciesData id="species_data">
+    <species name="K+">
+      <atomArray> K:1 </atomArray>
+      <charge> 1 </charge>
+      <standardState model="IonFromNeutral" />
+      <thermo model="IonFromNeutral">
+        <neutralSpeciesMultipliers>
+            KCl(L):1.2
+        </neutralSpeciesMultipliers>
+      </thermo>
+      <density units="g/cm3"> 0.0 </density>
+    </species>
+
+    <species name="Cl-">
+      <atomArray> Cl:1 </atomArray>
+      <charge> -1 </charge>
+      <standardState model="IonFromNeutral" />
+      <thermo model="IonFromNeutral">
+        <specialSpecies/>
+        <neutralSpeciesMultipliers>
+            KCl(L):1.5
+        </neutralSpeciesMultipliers>
+      </thermo>
+      <density units="g/cm3"> 0.0 </density>
+    </species>
+
+    <species name="KCl(L)">
+      <atomArray> K:1 Cl:1 </atomArray>
+      <thermo>
+         <Shomate Pref="1 bar" Tmax="2000.0" Tmin="700.0">
+          <floatArray size="7">
+           73.59698,  0.0,      0.0,
+           0.0,       0.0,      -443.7341,
+           175.7209
+          </floatArray>
+        </Shomate>
+      </thermo>
+      <standardState model="constant_incompressible">
+        <molarVolume units="cm3/gmol"> 37.57 </molarVolume>
+      </standardState>
+    </species>
+  </speciesData>
+</ctml>
diff --git a/test/thermo/phaseConstructors.cpp b/test/thermo/phaseConstructors.cpp
@@ -4,6 +4,7 @@
 #include "cantera/thermo/PureFluidPhase.h"
 #include "cantera/thermo/WaterSSTP.h"
 #include "cantera/thermo/RedlichKwongMFTP.h"
+#include "cantera/thermo/IonsFromNeutralVPSSTP.h"
 #include "cantera/thermo/NasaPoly2.h"
 #include "cantera/thermo/ShomatePoly.h"
 #include "cantera/thermo/IdealGasPhase.h"
@@ -37,6 +38,15 @@ TEST_F(FixedChemPotSstpConstructorTest, SimpleConstructor)
     ASSERT_DOUBLE_EQ(-2.3e7, mu);
 }
 
+TEST(IonsFromNeutralConstructor, fromXML)
+{
+    std::unique_ptr<ThermoPhase> p(newPhase("../data/mock_ion.xml",
+                                            "mock_ion_phase"));
+    ASSERT_EQ((int) p->nSpecies(), 2);
+    vector_fp mu(p->nSpecies());
+    p->getPartialMolarEnthalpies(mu.data());
+}
+
 #ifndef HAS_NO_PYTHON // skip these tests if the Python converter is unavailable
 class CtiConversionTest : public testing::Test
 {