From c7ce446b32ac81d90910a9b86f0b4e2d9ae57118 Mon Sep 17 00:00:00 2001
From: Harry Moffat <hkmoffa@sandia.gov>
Date: Wed, 27 Oct 2010 21:07:51 +0000
Subject: [PATCH] Added a special constructor for setting the element potential
 directly.

---
 Cantera/src/thermo/FixedChemPotSSTP.cpp | 35 ++++++++++++++++++++-
 Cantera/src/thermo/FixedChemPotSSTP.h   | 41 +++++++++++++++++++------
 2 files changed, 66 insertions(+), 10 deletions(-)

diff --git a/Cantera/src/thermo/FixedChemPotSSTP.cpp b/Cantera/src/thermo/FixedChemPotSSTP.cpp
index 38aabe132..e9d565e82 100644
--- a/Cantera/src/thermo/FixedChemPotSSTP.cpp
+++ b/Cantera/src/thermo/FixedChemPotSSTP.cpp
@@ -22,8 +22,9 @@
 #include "SpeciesThermo.h"
 #include "ThermoFactory.h"
 
-#include <string>
 
+#include <string>
+#include "SimpleThermo.h"
 namespace Cantera {
   //====================================================================================================================
   /*
@@ -96,6 +97,38 @@ namespace Cantera {
       chemPot_ = (m_h0_RT[0] - m_s0_R[0]) * GasConstant * temperature();
     }
   }
+ //====================================================================================================================
+  FixedChemPotSSTP::FixedChemPotSSTP(std::string Ename, doublereal val) :
+    SingleSpeciesTP(),
+    chemPot_(0.0)
+  {
+    
+    std::string pname = Ename + "Fixed";
+    setID(pname);
+    setName(pname);
+    setNDim(3); 
+    addUniqueElement(Ename, -12345.);
+    freezeElements();
+    int nel = nElements();
+    vector_fp ecomp(nel, 0.0);  
+    ecomp[0] = 1.0;
+    double chrg = 0.0;
+    SpeciesThermo* spth = new SimpleThermo();
+    setSpeciesThermo(spth);
+    addUniqueSpecies(pname, &ecomp[0], chrg, 0.0);
+    double c[4];
+    c[0] = 298.15;
+    c[1] = val;
+    c[2] = 0.0;
+    c[3] = 0.0;
+    m_spthermo->install(pname, 0, SIMPLE, c, 0.0, 1.0E30, OneAtm);
+    freezeSpecies();
+    initThermo();
+    m_p0 = OneAtm;
+    m_tlast = 298.15;
+    setChemicalPotential(val);
+  }
+  
   //====================================================================================================================
   // Copy constructor
   /*
diff --git a/Cantera/src/thermo/FixedChemPotSSTP.h b/Cantera/src/thermo/FixedChemPotSSTP.h
index 1df7ec613..8090aac8a 100644
--- a/Cantera/src/thermo/FixedChemPotSSTP.h
+++ b/Cantera/src/thermo/FixedChemPotSSTP.h
@@ -76,9 +76,11 @@ namespace Cantera {
    *
    * <b> Instanteation of the Class </b>
    *
-   * The constructor for this phase is located in the default ThermoFactory
-   * for %Cantera. A new %FixedChemPotSSTP may be created by a standalone xml file 
-   * which is given below.
+   * This phase may be instanteated by calling the default ThermoFactory routine
+   * for %Cantera. This new %FixedChemPotSSTP object must then have a standalone xml file 
+   * description an example of which is given below.
+   *
+   *
    *
    * It may also be created by the following code snippets. The code
    * includes the special member function setChemicalPotential( chempot), which
@@ -101,13 +103,19 @@ namespace Cantera {
    *    importPhase(*xm, &solid);
    * @endcode
    *
+   * The phase may also be created by a special constructor so that element 
+   * potentials may be set. The constructor takes the name of the element and
+   * the value of the element chemical potential. An example is given below.
+   *
+   * @code
+   *     FixedChemPotSSTP *LiFixed = new FixedChemPotSSTP("Li", -2.3E7); 
+   * @endcode
+   *
    *   <b> XML Example </b>
    *
-   * The phase model name for this is called StoichSubstance. It must be supplied
+   * The phase model name for this is called FixedChemPot. It must be supplied
    * as the model attribute of the thermo XML element entry.
-   * Within the phase XML block,
-   * the density of the phase must be specified. An example of an XML file
-   * this phase is given below. 
+   *
    * 
    * @verbatim
    <?xml version="1.0"?>
@@ -182,6 +190,18 @@ namespace Cantera {
      * @param right Object to be copied
      */
     FixedChemPotSSTP(const FixedChemPotSSTP  &right);
+
+    //! Special constructor for the FixecChemPotSSTP class setting an element chemical
+    //! potential directly
+    /*!
+     *  This will create a %FixedChemPotSSTP consisting of a single species with the
+     *  stoichiometry of one of the specified atom. It will have a chemical potential
+     *  that is given by the second argument.
+     *
+     *  @param Ename String name of the element
+     *  @param chemPot  Value of the chemical potential of that element (J/kmol)
+     */
+    FixedChemPotSSTP(std::string Ename, doublereal chemPot);
     
     //! Assignment operator
     /*!
@@ -619,8 +639,11 @@ namespace Cantera {
 
   protected:
 
-
-    double chemPot_;
+    //!  Value of the chemical potential of the bath species
+    /*!
+     *  units are J/kmol
+     */
+    doublereal chemPot_;
 
   };