Added the entropy of the stable state of each element at 298 and 1 bar,

as another entry in the file elements.xml.  Took this information out of
PDSS_HKFT.cpp, where it was inappropriately cached.

This information is needed for conversion of Gibbs free energies of formations
for speices and the NIST chemical potential formulation where the DelH_f is set to zero.
The Gibbs free energies of formation is the fundamental way EQ3 specifies the
reference state chemical potential of a species.

Cantera/src/thermo/Constituents.cpp

@@ -98,6 +98,11 @@ namespace Cantera {
       return m_Elements->atomicWeight(m);
     }
 
+  
+  doublereal Constituents::entropyElement298(int m) const {
+    return m_Elements->entropyElement298(m);
+  }
+
     /**
      *  returns a reference to the vector of atomic weights pertinent
      *  to this constituents object

Cantera/src/thermo/Constituents.h

@@ -130,6 +130,12 @@ namespace Cantera {
        */
       doublereal atomicWeight(int m) const;
 
+      /// Entropy of the element in its standard state at 298 K and 1 bar
+      /*!
+       * @param m  Element index
+       */
+      doublereal entropyElement298(int m) const;
+
       /// Atomic number of element m.
       /*!
        *  @param m Element index

Cantera/src/thermo/Elements.cpp

@@ -301,9 +301,19 @@ namespace Cantera {
       if (m >= 0 && m < nElements())  
 	  return m_elementNames[m];
       else
-	  throw ElementRangeError("Elements::elementName",m,nElements());
+	  throw ElementRangeError("Elements::elementName", m, nElements());
     }
- 
+
+
+
+  doublereal Elements::entropyElement298(int m) const {
+    AssertThrowMsg(m_entropy298[m] != ENTROPY298_UNKNOWN,
+		   "Elements::entropy298",
+		   "Entropy at 298 K of element is unknown");
+    AssertTrace(m >= 0 && m < m_mm);
+    return (m_entropy298[m]);
+  }
+  
     /*
      *
      * Add an element to the current set of elements in the current object.
@@ -345,93 +355,96 @@ namespace Cantera {
 	addElement(symbol, weight);
     }
 
-    /*
-     *  addUniqueElement():
-     *
-     * Add a unique element to the set. This routine will not allow 
-     * duplicate elements to be input.
-     *
-     * @param symbol  symbol string
-     * @param weight  atomic weight in kg/kmol.
-     *
-     *
-     *  The default weight is a special value, which will cause the
-     *  routine to look up the actual weight via a string lookup.
-     */
+  /*
+   *  addUniqueElement():
+   *
+   * Add a unique element to the set. This routine will not allow 
+   * duplicate elements to be input.
+   *
+   * @param symbol  symbol string
+   * @param weight  atomic weight in kg/kmol.
+   *
+   *
+   *  The default weight is a special value, which will cause the
+   *  routine to look up the actual weight via a string lookup.
+   */
 #ifdef USE_DGG_CODE
-    void Elements::
-    addUniqueElement(const std::string& symbol, doublereal weight, int atomicNumber) 
-    {
-        if (m_elementsFrozen) 
-            throw ElementsFrozen("addElement");
+  void Elements::
+  addUniqueElement(const std::string& symbol, doublereal weight, int atomicNumber,
+		   doublereal entropy298) 
+  {
+    if (m_elementsFrozen) 
+      throw ElementsFrozen("addElement");
 
-        if (weight == -12345.0) {
-            weight =  LookupWtElements(symbol);
-        }
-
-        /*
-         * First decide if this element has been previously added.
-         * If it unique, add it to the list.
-         */
-     
-        int i = m_definedElements[symbol] - 1;
-        if (i < 0) {
-            m_atomicWeights.push_back(weight);
-            m_elementNames.push_back(symbol);
-            m_atomicNumbers.push_back(atomicNumber);
-            m_mm++;
-        } 
-        else {
-            if (m_atomicWeights[i] != weight) {
-                throw CanteraError("AddUniqueElement", 
-                    "Duplicate Elements (" + symbol +
-                    ") have different weights");
-            }
-        }
+    if (weight == -12345.0) {
+      weight =  LookupWtElements(symbol);
     }
 
+    /*
+     * First decide if this element has been previously added.
+     * If it unique, add it to the list.
+     */
+     
+    int i = m_definedElements[symbol] - 1;
+    if (i < 0) {
+      m_atomicWeights.push_back(weight);
+      m_elementNames.push_back(symbol);
+      m_atomicNumbers.push_back(atomicNumber);
+      m_entropy298.push_back(entropy298);
+      m_mm++;
+    } 
+    else {
+      if (m_atomicWeights[i] != weight) {
+	throw CanteraError("AddUniqueElement", 
+			   "Duplicate Elements (" + symbol +
+			   ") have different weights");
+      }
+    }
+  }
+
 #else
-    void Elements::
-    addUniqueElement(const std::string& symbol, 
-        doublereal weight, int atomicNumber) 
-    {
-     if (weight == -12345.0) {
-	weight =  LookupWtElements(symbol);
-	if (weight < 0.0) {
-	  throw ElementsFrozen("addElement");
-	}
-      }
-      /*
-       * First decide if this element has been previously added
-       * by conducting a string search. If it unique, add it to
-       * the list.
-       */
-      int ifound = 0;
-      int i = 0;
-      for (vector<string>::const_iterator it = m_elementNames.begin();
-	   it < m_elementNames.end(); ++it, ++i) {
-	if (*it == symbol) {
-	  ifound = 1;
-	  break;
-	}
-      }
-      if (!ifound) {
-	if (m_elementsFrozen) {
-	  throw ElementsFrozen("addElement");
-	  return;
-	}
-	m_atomicWeights.push_back(weight);
-	m_elementNames.push_back(symbol);
-        m_atomicNumbers.push_back(atomicNumber);
-	m_mm++;
-      } else {
-	if (m_atomicWeights[i] != weight) {
-	  throw CanteraError("AddUniqueElement", 
-			     "Duplicate Elements (" + symbol +
-			     ") have different weights");
-	}
+  void Elements::
+  addUniqueElement(const std::string& symbol, 
+		   doublereal weight, int atomicNumber, doublereal entropy298) 
+  {
+    if (weight == -12345.0) {
+      weight =  LookupWtElements(symbol);
+      if (weight < 0.0) {
+	throw ElementsFrozen("addElement");
       }
     }
+    /*
+     * First decide if this element has been previously added
+     * by conducting a string search. If it unique, add it to
+     * the list.
+     */
+    int ifound = 0;
+    int i = 0;
+    for (vector<string>::const_iterator it = m_elementNames.begin();
+	 it < m_elementNames.end(); ++it, ++i) {
+      if (*it == symbol) {
+	ifound = 1;
+	break;
+      }
+    }
+    if (!ifound) {
+      if (m_elementsFrozen) {
+	throw ElementsFrozen("addElement");
+	return;
+      }
+      m_atomicWeights.push_back(weight);
+      m_elementNames.push_back(symbol);
+      m_atomicNumbers.push_back(atomicNumber);
+      m_entropy298.push_back(entropy298);
+      m_mm++;
+    } else {
+      if (m_atomicWeights[i] != weight) {
+	throw CanteraError("AddUniqueElement", 
+			   "Duplicate Elements (" + symbol +
+			   ") have different weights");
+      }
+    }
+  }
 #endif
 
 
@@ -448,11 +461,19 @@ namespace Cantera {
     if (e.hasAttrib("atomicNumber")) 
       anum = atoi(stripws(e["atomicNumber"]).c_str());
     string symbol = e["name"];
-    if (weight != 0.0)
-      addUniqueElement(symbol, weight, anum);
-    else
+    doublereal entropy298 = ENTROPY298_UNKNOWN;
+    if (e.hasChild("entropy298")) {
+      XML_Node& e298Node = e.child("entropy298");
+      if (e298Node.hasAttrib("value")) {
+	entropy298 = atofCheck(stripws(e298Node["value"]).c_str());
+      }
+    }
+    if (weight != 0.0) {
+      addUniqueElement(symbol, weight, anum, entropy298);
+    } else {
       addUniqueElement(symbol);
     }
+  }
  
     /*
      * clear()

Cantera/src/thermo/Elements.h

@@ -19,14 +19,18 @@
 #undef USE_DGG_CODE
 
 #include "ct_defs.h"
-//#include "ctexceptions.h"
+
 
 namespace Cantera {
 
     class XML_Node;
     class ElementRangeError;
 
-    
+  //! Positive number indicating we don't know the gibbs free energy 
+  //! of the element in its most stable state at 298.15 K and 1 bar.
+  //#define GIBSSFE298_UNKNOWN 123456789.
+#define ENTROPY298_UNKNOWN -123456789.
+
   //! Object containing the elements that make up species in a phase.
   /*!
    * Class %Elements manages the elements that are part of a
@@ -69,6 +73,14 @@ namespace Cantera {
        */
       int atomicNumber(int m) const { return m_atomicNumbers[m]; }
 
+
+      //! Entropy at 298.15 K and 1 bar of stable state
+      //! of the element
+      /*!
+       *   units J kmol-1 K-1
+       */
+      doublereal entropyElement298(int m) const;
+
       /// vector of element atomic weights
       const vector_fp& atomicWeights() const { return m_atomicWeights; }
 
@@ -142,7 +154,8 @@ namespace Cantera {
        * @param atomicNumber defaults to 0
        */
       void addUniqueElement(const std::string& symbol, 
-			    doublereal weight = -12345.0, int atomicNumber = 0);
+			    doublereal weight = -12345.0, int atomicNumber = 0,
+			    doublereal entropy298 = ENTROPY298_UNKNOWN);
 
       //! Add an element to the current set of elements in the current object.
       /*!
@@ -241,7 +254,13 @@ namespace Cantera {
 	 */
         std::vector<std::string>                 m_elementNames;
 
-	/**
+        //! Entropy at 298.15 K and 1 bar of stable state
+        /*!
+         *   units J kmol-1
+         */
+        vector_fp m_entropy298;
+
+ 	/**
 	 * Number of Constituents Objects that use this object
 	 *
 	 * Number of Constituents Objects that require this Elements object

Cantera/src/thermo/PDSS.h

@@ -617,6 +617,3 @@ namespace Cantera {
 }
 
 #endif
-
-
-

Cantera/src/thermo/PDSS_ConstVol.cpp

@@ -181,6 +181,10 @@ namespace Cantera {
 
   void PDSS_ConstVol::initThermoXML(const XML_Node& phaseNode, std::string& id) {
     PDSS::initThermoXML(phaseNode, id);
+    m_minTemp = m_spthermo->minTemp(m_spindex);
+    m_maxTemp = m_spthermo->maxTemp(m_spindex);
+    m_p0 = m_spthermo->refPressure(m_spindex);
+    m_mw = m_tp->molecularWeight(m_spindex);
   }
 
   void PDSS_ConstVol::initThermo() {

Cantera/src/thermo/PDSS_HKFT.cpp

@@ -7,6 +7,7 @@
 #include "PDSS_HKFT.h"
 #include "WaterProps.h"
 #include "PDSS_Water.h"
+#include "Elements.h"
 
 #include "VPStandardStateTP.h"
 
@@ -893,7 +894,7 @@ namespace Cantera {
   }
 
 
-
+#ifdef OLDWAY
 
   /* awData structure */
   /**
@@ -920,6 +921,7 @@ namespace Cantera {
   /*!
    *  all units are Joules kmol-1
    */
+
   static struct GeData geDataTable[] = {
     {"H",   -19.48112E6}, // NIST Webbook - Cox, Wagman 1984
     {"Na",  -15.29509E6}, // NIST Webbook - Cox, Wagman 1984
@@ -930,9 +932,10 @@ namespace Cantera {
     {"S",    -9.55690E6}, // Yellow - webbook
     {"Al",   -8.42870E6}, // Webbook polynomial
     {"K",   -19.26943E6}, // Webbook
+    {"Fe",   -8.142476E6}, // Nist  Webbook - Cox, Wagman 1984
     {"E",    0.0}         // Don't overcount
   };
-
+#endif
   //!  Static function to look up Element Free Energies
   /*!
    *
@@ -949,6 +952,7 @@ namespace Cantera {
    *    If a match is not found, a CanteraError is thrown as well
    */
   double PDSS_HKFT::LookupGe(const std::string& s) {
+#ifdef OLDWAY
     int num = sizeof(geDataTable) / sizeof(struct GeData);
     string s3 = s.substr(0,3);
     for (int i = 0; i < num; i++) {
@@ -959,6 +963,19 @@ namespace Cantera {
     }
     throw CanteraError("LookupGe", "element " + s + " not found");
     return -1.0;
+#else
+    int iE = m_tp->elementIndex(s);
+    if (iE < 0) {
+      throw CanteraError("PDSS_HKFT::LookupGe", "element " + s + " not found");
+    }
+    doublereal geValue = m_tp->entropyElement298(iE);
+    if (geValue == ENTROPY298_UNKNOWN) {
+      throw CanteraError("PDSS_HKFT::LookupGe", 
+			 "element " + s + " doesn not have a supplied entropy298");
+    }
+    geValue *= (-298.15);
+    return geValue;
+#endif
   }
 
  void PDSS_HKFT::convertDGFormation() {

Cantera/src/thermo/PDSS_IdealGas.cpp

@@ -149,6 +149,9 @@ namespace Cantera {
     PDSS::initThermo();
     SpeciesThermo &sp = m_tp->speciesThermo();
     m_p0 = sp.refPressure(m_spindex);
+    m_minTemp = m_spthermo->minTemp(m_spindex);
+    m_maxTemp = m_spthermo->maxTemp(m_spindex); 
+    m_mw = m_tp->molecularWeight(m_spindex);
   }
 
   /**