From 86a6070392210cfe64bb9b1de4b92f0b52c551b4 Mon Sep 17 00:00:00 2001
From: Harry Moffat <hkmoffa@sandia.gov>
Date: Thu, 24 May 2007 21:09:52 +0000
Subject: [PATCH] Added missing partial molar functions.

---
 Cantera/src/thermo/SurfPhase.cpp | 46 ++++++++++++++++++++++++++++--
 Cantera/src/thermo/SurfPhase.h   | 49 +++++++++++++++++++++++++-------
 2 files changed, 82 insertions(+), 13 deletions(-)

diff --git a/Cantera/src/thermo/SurfPhase.cpp b/Cantera/src/thermo/SurfPhase.cpp
index dd4718d4d..0f9ed4864 100644
--- a/Cantera/src/thermo/SurfPhase.cpp
+++ b/Cantera/src/thermo/SurfPhase.cpp
@@ -1,8 +1,9 @@
 /**
  *  @file SurfPhase.cpp 
- *  Definitions for a simple thermoydnamics model of a surface phase derived from ThermoPhase, 
- *  assuming an ideal solution model
- *  (see \ref thermoprops and class \link Cantera::SurfPhase SurfPhase\endlink).
+ *  Definitions for a simple thermoydnamics model of a surface phase 
+ *  derived from ThermoPhase,  assuming an ideal solution model
+ *  (see \ref thermoprops and class 
+ *  \link Cantera::SurfPhase SurfPhase\endlink).
  */
 
 // Copyright 2002  California Institute of Technology
@@ -75,6 +76,45 @@ namespace Cantera {
     doublereal SurfPhase::
     intEnergy_mole() const { return enthalpy_mole(); }
 
+  /*
+   * Get the array of partial molar enthalpies of the species
+   * units = J / kmol
+   */
+  void SurfPhase::getPartialMolarEnthalpies(doublereal* hbar) const {
+    getEnthalpy_RT(hbar);
+    doublereal rt = GasConstant * temperature();
+    for (int k = 0; k < m_kk; k++) {
+      hbar[k] *= rt;
+    }
+  }
+
+  // Returns an array of partial molar entropies of the species in the
+  // solution. Units: J/kmol/K.
+  /*
+   * @param sbar    Output vector of species partial molar entropies.
+   *                Length = m_kk. units are J/kmol/K.
+   */
+  void SurfPhase::getPartialMolarEntropies(doublereal* sbar) const {
+    getEntropy_R(sbar);
+    for (int k = 0; k < m_kk; k++) {
+      sbar[k] *= GasConstant;
+    }
+  }
+
+  // Returns an array of partial molar heat capacities of the species in the
+  // solution. Units: J/kmol/K.
+  /*
+   * @param sbar    Output vector of species partial molar entropies.
+   *                Length = m_kk. units are J/kmol/K.
+   */
+  void SurfPhase::getPartialMolarCp(doublereal* cpbar) const {
+    getCp_R(cpbar);
+    for (int k = 0; k < m_kk; k++) {
+      cpbar[k] *= GasConstant;
+    }
+  }
+ 
+
   void SurfPhase::getPartialMolarVolumes(doublereal* vbar) const {
     getStandardVolumes(vbar);
   }
diff --git a/Cantera/src/thermo/SurfPhase.h b/Cantera/src/thermo/SurfPhase.h
index 7afed2142..d828ffa30 100644
--- a/Cantera/src/thermo/SurfPhase.h
+++ b/Cantera/src/thermo/SurfPhase.h
@@ -202,6 +202,44 @@ namespace Cantera {
      */
     virtual doublereal intEnergy_mole() const;
 
+    //! Get the species chemical potentials. Units: J/kmol.
+    /*!
+     * This function returns a vector of chemical potentials of the 
+     * species in solution at the current temperature, pressure
+     * and mole fraction of the solution.
+     *
+     * @param mu  Output vector of species chemical 
+     *            potentials. Length: m_kk. Units: J/kmol
+     */
+    virtual void getChemPotentials(doublereal* mu) const;
+
+    //! Returns an array of partial molar enthalpies for the species
+    //! in the mixture. Units (J/kmol)
+    /*!
+     * @param hbar    Output vector of species partial molar enthalpies.
+     *                Length: m_kk. units are J/kmol.
+     */
+    virtual void getPartialMolarEnthalpies(doublereal* hbar) const;
+
+    //! Returns an array of partial molar entropies of the species in the
+    //! solution. Units: J/kmol/K.
+    /*!
+     * @param sbar    Output vector of species partial molar entropies.
+     *                Length = m_kk. units are J/kmol/K.
+     */
+    virtual void getPartialMolarEntropies(doublereal* sbar) const;
+
+ 
+
+    //! Return an array of partial molar heat capacities for the
+    //! species in the mixture.  Units: J/kmol/K
+    /*!
+     * @param cpbar   Output vector of species partial molar heat
+     *                capacities at constant pressure.
+     *                Length = m_kk. units are J/kmol/K.
+     */
+    virtual void getPartialMolarCp(doublereal* cpbar) const;
+
     //! Return an array of partial molar volumes for the
     //! species in the mixture. Units: m^3/kmol.
     /*!
@@ -222,16 +260,7 @@ namespace Cantera {
      */
     virtual void getStandardChemPotentials(doublereal* mu0) const;
 
-    //! Get the species chemical potentials. Units: J/kmol.
-    /*!
-     * This function returns a vector of chemical potentials of the 
-     * species in solution at the current temperature, pressure
-     * and mole fraction of the solution.
-     *
-     * @param mu  Output vector of species chemical 
-     *            potentials. Length: m_kk. Units: J/kmol
-     */
-    virtual void getChemPotentials(doublereal* mu) const;
+
 
     //! Return a vector of activity concentrations for each species
     /*!