Added an electrodeElectron ThermoPhase.

Cantera/src/thermo/SpeciesThermoFactory.cpp

@@ -272,6 +272,16 @@ namespace Cantera {
 
     tmin0 = fpValue(f0["Tmin"]);
     tmax0 = fpValue(f0["Tmax"]);
+
+    doublereal p0 = OneAtm;
+    if (f0.hasAttrib("P0")) {
+      p0 = fpValue(f0["P0"]);
+    }
+    if (f0.hasAttrib("Pref")) {
+      p0 = fpValue(f0["Pref"]);
+    }
+    p0 = OneAtm;
+
     tmin1 = tmax0;
     tmax1 = tmin1 + 0.0001;
     if (dualRange) {
@@ -311,7 +321,7 @@ namespace Cantera {
     // coefficients in a different order, so rearrange them.
     array_fp c(15);
     c[0] = tmid;
-    doublereal p0 = OneAtm;
+   
     c[1] = c0[5];
     c[2] = c0[6];
     copy(c0.begin(), c0.begin()+5, c.begin() + 3);
@@ -344,6 +354,15 @@ namespace Cantera {
       tmax1 = fpValue((*f1ptr)["Tmax"]);
     }
 
+
+    doublereal p0 = OneAtm;
+    if (f0.hasAttrib("P0")) {
+      p0 = fpValue(f0["P0"]);
+    }
+    if (f0.hasAttrib("Pref")) {
+      p0 = fpValue(f0["Pref"]);
+    }
+
     vector_fp c0, c1;
     if (fabs(tmax0 - tmin1) < 0.01) {
       tmin = tmin0;
@@ -370,7 +389,6 @@ namespace Cantera {
     }
     array_fp c(15);
     c[0] = tmid;
-    doublereal p0 = OneAtm;
     c[1] = c0[5];
     c[2] = c0[6];
     copy(c0.begin(), c0.begin()+5, c.begin() + 3);
@@ -611,7 +629,7 @@ namespace Cantera {
     vector_fp cPoly;
     Nasa9Poly1 *np_ptr = 0; 
     std::vector<Nasa9Poly1 *> regionPtrs;
-    doublereal tmin, tmax, pref;
+    doublereal tmin, tmax, pref = OneAtm;
     // Loop over all of the possible temperature regions
     for (int i = 0; i < nRegTmp; i++) {
       fptr = tp[i];
@@ -621,7 +639,12 @@ namespace Cantera {
 
 	    tmin = fpValue((*fptr)["Tmin"]);
 	    tmax = fpValue((*fptr)["Tmax"]);
-	    pref = fpValue((*fptr)["P0"]);
+	    if ((*fptr).hasAttrib("P0")) {
+	      pref = fpValue((*fptr)["P0"]);
+	    }
+	    if ((*fptr).hasAttrib("Pref")) {
+	      pref = fpValue((*fptr)["Pref"]);
+	    }
 
 	    getFloatArray(fptr->child("floatArray"), cPoly, false);
 	    if (cPoly.size() != 9) {
@@ -659,11 +682,16 @@ namespace Cantera {
 					    SpeciesThermo& sp, int k, 
 					    const XML_Node& f) { 		
     vector_fp freqs;
-    doublereal tmin, tmax, pref;
+    doublereal tmin, tmax, pref = OneAtm;
     int nfreq = 0;
     tmin = fpValue(f["Tmin"]);
     tmax = fpValue(f["Tmax"]);
-    pref = fpValue(f["P0"]);
+    if (f.hasAttrib("P0")) {
+      pref = fpValue(f["P0"]);
+    }
+    if (f.hasAttrib("Pref")) {
+      pref = fpValue(f["Pref"]);
+    }
     if (tmax == 0.0) tmax = 1.0e30;
 
     if (f.hasChild("floatArray")) {

Cantera/src/thermo/StoichSubstanceSSTP.cpp

@@ -424,6 +424,21 @@ namespace Cantera {
     SingleSpeciesTP::initThermo();
   }
 
+
+  void StoichSubstanceSSTP::initThermoXML(XML_Node& phaseNode, std::string id) {
+    /*
+     * Find the Thermo XML node
+     */
+    if (!phaseNode.hasChild("thermo")) {
+      throw CanteraError("StoichSubstanceSSTP::initThermoXML",
+                         "no thermo XML node");
+    }
+    XML_Node &tnode = phaseNode.child("thermo");
+    double dens = getFloatDefaultUnits(tnode, "density", "kg/m3");
+    setDensity(dens);
+    SingleSpeciesTP::initThermoXML(phaseNode, id);
+  }
+
   /**
    * setParameters:
    *
@@ -464,13 +479,125 @@ namespace Cantera {
   void StoichSubstanceSSTP::setParametersFromXML(const XML_Node& eosdata) {
     std::string model = eosdata["model"];
     if (model != "StoichSubstance" && model != "StoichSubstanceSSTP") {
-      throw CanteraError("StoichSubstanceSSTP::StoichSubstanceSSTP",
+      throw CanteraError("StoichSubstanceSSTP::setParametersFromXML",
 			 "thermo model attribute must be StoichSubstance");
     }
     doublereal rho = getFloat(eosdata, "density", "toSI");
     setDensity(rho);
   }
 
+
+
+
+
+  /*
+   * Default Constructor for the electrodeElectron class
+   */
+  electrodeElectron::electrodeElectron():
+   StoichSubstanceSSTP()
+  {
+  }
+
+  // Create and initialize a electrodeElectron ThermoPhase object 
+  // from an asci input file
+  /*
+   * @param infile name of the input file
+   * @param id     name of the phase id in the file.
+   *               If this is blank, the first phase in the file is used.
+   */
+  electrodeElectron::electrodeElectron(std::string infile, std::string id) :
+    StoichSubstanceSSTP()
+  {
+    XML_Node* root = get_XML_File(infile);
+    if (id == "-") id = "";
+    XML_Node* xphase = get_XML_NameID("phase", std::string("#")+id, root);
+    if (!xphase) {
+      throw CanteraError("electrodeElectron::electrodeElectron",
+			  "Couldn't find phase name in file:" + id);
+    }
+    // Check the model name to ensure we have compatibility
+    const XML_Node& th = xphase->child("thermo");
+    std::string model = th["model"];
+    if (model != "electrodeElectron") {
+      throw CanteraError("electrodeElectron::electrodeElectron",
+			 "thermo model attribute must be electrodeElectron");
+    }
+    importPhase(*xphase, this);
+  }
+
+  // Full Constructor.
+  /*
+   *  @param phaseRef XML node pointing to a electrodeElectron description
+   *  @param id       Id of the phase. 
+   */
+  electrodeElectron::electrodeElectron(XML_Node& xmlphase, std::string id) :
+    StoichSubstanceSSTP()
+  {
+    if (id != "") {
+      std::string idxml = xmlphase["id"];
+      if (id != idxml) {
+	throw CanteraError("electrodeElectron::electrodeElectron",
+			   "id's don't match");
+      }
+    }
+    const XML_Node& th = xmlphase.child("thermo");
+    std::string model = th["model"];
+    if (model != "electrodeElectron") {
+      throw CanteraError("electrodeElectron::electrodeElectron",
+			 "thermo model attribute must be electrodeElectron");
+    }
+    importPhase(xmlphase, this);
+  }
+
+  //! Copy constructor
+  /*!
+   * @param right Object to be copied
+   */
+  electrodeElectron::electrodeElectron(const electrodeElectron  &right) :
+    StoichSubstanceSSTP()
+  {
+    *this = operator=(right);
+  }
+  
+  //! Assignment operator
+  /*!
+   * @param right Object to be copied
+   */
+  electrodeElectron & 
+  electrodeElectron::operator=(const electrodeElectron & right) {
+    if (&right != this) {
+      StoichSubstanceSSTP::operator=(right);
+    }
+    return *this;
+  }
+
+  /*
+   * Destructor for the routine (virtual)
+   *        
+   */
+  electrodeElectron::~electrodeElectron() 
+  {
+  }
+
+  void electrodeElectron::setParametersFromXML(const XML_Node& eosdata) {
+    std::string model = eosdata["model"];
+    if (model != "electrodeElectron") {
+      throw CanteraError("electrodeElectron::setParametersFromXML",
+			 "thermo model attribute must be electrodeElectron");
+    }
+  }
+
+  void electrodeElectron::initThermoXML(XML_Node& phaseNode, std::string id) {
+    doublereal rho = 10.0;
+    setDensity(rho);
+    SingleSpeciesTP::initThermoXML(phaseNode, id);
+  }
+  
+  void electrodeElectron::setParameters(int n, doublereal * const c) {
+    doublereal rho = 10.0;
+    setDensity(rho);
+  }
+
 }
 
 

Cantera/src/thermo/StoichSubstanceSSTP.h

@@ -159,8 +159,8 @@ namespace Cantera {
         </species>
      </speciesData>  @endverbatim
    *
-   *  The model attribute, "StoichSubstanceSSTP", on the thermo element identifies the phase as being
-   * a StoichSubstanceSSTP object.
+   *  The model attribute, "StoichSubstanceSSTP", on the thermo element 
+   *  identifies the phase as being a StoichSubstanceSSTP object.
    *
    * @ingroup thermoprops
    */
@@ -470,6 +470,9 @@ namespace Cantera {
      */
     virtual void initThermo();
 
+    
+    virtual void initThermoXML(XML_Node& phaseNode, std::string id);
+
     //! Set the equation of state parameters
     /*!
      * @internal
@@ -523,7 +526,52 @@ namespace Cantera {
   protected:
 
   };
+     
+
+  class electrodeElectron : public StoichSubstanceSSTP  {
+  public:
+    //! Default constructor for the electrodeElectron class
+    electrodeElectron();
+
+    //! Construct and initialize a electrodeElectron ThermoPhase object 
+    //! directly from an asci input file
+    /*!
+     * @param infile name of the input file
+     * @param id     name of the phase id in the file.
+     *               If this is blank, the first phase in the file is used.
+     */
+    electrodeElectron(std::string infile, std::string id = "");
+
+    //! Construct and initialize a electrodeElectron ThermoPhase object 
+    //! directly from an XML database
+    /*!
+     *  @param phaseRef XML node pointing to a electrodeElectron description
+     *  @param id       Id of the phase. 
+     */
+    electrodeElectron(XML_Node& phaseRef, std::string id = "");
+
+    //! Copy constructor
+    /*!
+     * @param right Object to be copied
+     */
+    electrodeElectron(const electrodeElectron  &right);
     
+    //! Assignment operator
+    /*!
+     * @param right Object to be copied
+     */
+    electrodeElectron & operator=(const electrodeElectron & right);
+   
+    //! Destructor for the routine (virtual)
+    virtual ~electrodeElectron();
+
+    void setParametersFromXML(const XML_Node& eosdata);
+
+    virtual void initThermoXML(XML_Node& phaseNode, std::string id);
+   
+    void setParameters(int n, doublereal * const c);
+  };
+
 }
         
 #endif

Cantera/src/thermo/ThermoFactory.cpp

@@ -83,13 +83,13 @@ namespace Cantera {
     boost::mutex ThermoFactory::thermo_mutex;
 #endif
 
-    static int ntypes = 15;
+    static int ntypes = 16;
     static string _types[] = {"IdealGas", "Incompressible", 
                               "Surface", "Edge", "Metal", "StoichSubstance",
                               "PureFluid", "LatticeSolid", "Lattice",
                               "HMW", "IdealSolidSolution", "DebyeHuckel", 
                               "IdealMolalSolution", "IdealGasVPSS",
-			      "MineralEQ3"
+			      "MineralEQ3", "electrodeElectron"
     };
 
     static int _itypes[]   = {cIdealGas, cIncompressible, 
@@ -97,7 +97,7 @@ namespace Cantera {
                               cPureFluid, cLatticeSolid, cLattice,
                               cHMW, cIdealSolidSolnPhase, cDebyeHuckel,
                               cIdealMolalSoln, cVPSS_IdealGas,
-			      cMineralEQ3
+			      cMineralEQ3, cElectrodeElectron
     };
 
   /*
@@ -158,6 +158,12 @@ namespace Cantera {
       break;
 #endif
 
+#ifdef WITH_STOICH_SUBSTANCE
+    case cElectrodeElectron:
+      th = new electrodeElectron();
+      break;
+#endif
+
 #ifdef WITH_LATTICE_SOLID
     case cLatticeSolid:
       th = new LatticeSolidPhase;

Cantera/src/thermo/mix_defs.h

@@ -44,6 +44,7 @@ namespace Cantera {
   const int cSemiconductor = 7;
 
   const int cMineralEQ3 = 8; // MineralEQ3 in MineralEQ3.h
+  const int cElectrodeElectron = 9; // electrodeElectron
 
   const int cLatticeSolid = 20; // LatticeSolidPhase.h
   const int cLattice = 21;