Added derivatives of molar volume wrt T and P to the main interface.

Cantera/src/thermo/HMWSoln.cpp

@@ -738,10 +738,13 @@ namespace Cantera {
 
   // Molar heat capacity at constant volume. Units: J/kmol/K. 
   doublereal HMWSoln::cv_mole() const {
-    //getPartialMolarCv(m_tmpV.begin());
-    //return mean_X(m_tmpV.begin());
-    err("not implemented");
-    return 0.0;
+    double kappa_t = isothermalCompressibility();
+    double beta = thermalExpansionCoeff();
+    double cp = cp_mole();
+    double tt = temperature();
+    double molarV = molarVolume();
+    double cv = cp - beta * beta * tt * molarV / kappa_t;
+    return cv;
   }
 
   //

Cantera/src/thermo/HMWSoln_input.cpp

@@ -1657,15 +1657,88 @@ namespace Cantera {
 
     MolalityVPSSTP::initThermoXML(phaseNode, id);
     /*
-     * Lastly set the state
+     * Lastly calculate the charge balance and then add stuff until the charges compensate
      */
+
+    vector_fp mf(m_kk, 0.0);
+    getMoleFractions(DATA_PTR(mf));
+    bool notDone = true;
+
+    do {
+      double sum = 0.0;
+      int kMaxC = -1;
+      double MaxC = 0.0;
+      for (int k = 0; k < m_kk; k++) {
+	sum += mf[k] * m_speciesCharge[k];
+	if (fabs(mf[k] * m_speciesCharge[k]) > MaxC) {
+	  kMaxC = k;
+	}
+      }
+      int kHp = speciesIndex("H+");
+      int kOHm = speciesIndex("OH-");
+  
+ 
+      if (fabs(sum) > 1.0E-30) {
+	if (kHp >= 0) {
+	  if (mf[kHp] > sum * 1.1) {
+	    mf[kHp] -= sum;
+	    mf[0]   += sum;
+	    notDone = false;
+	  } else {
+	    if (sum > 0.0) {
+	      mf[kHp] *= 0.5;
+	      mf[0]   += mf[kHp];
+	      sum     -=  mf[kHp];
+	    } 
+	  }
+	}
+	if (notDone) {
+	  if (kOHm >= 0) {
+	    if (mf[kOHm] > -sum * 1.1) {
+	      mf[kOHm] += sum;
+	      mf[0]    -= sum;
+	      notDone = false;
+	    } else {
+	      if (sum < 0.0) {
+		mf[kOHm] *= 0.5;
+		mf[0]    += mf[kOHm];
+		sum      += mf[kOHm];
+	      } 
+	    }
+	  }
+	  if (notDone) {
+	    if (kMaxC >= 0) {
+	      if (mf[kMaxC] > (1.1 * sum / m_speciesCharge[kMaxC])) {
+		mf[kMaxC] -= sum / m_speciesCharge[kMaxC];
+		mf[0] += sum / m_speciesCharge[kMaxC];
+	      } else {
+		mf[kMaxC] *= 0.5;
+		mf[0] += mf[kMaxC];
+		notDone = true;
+	      }
+	    }
+	  }
+	}
+	setMoleFractions(DATA_PTR(mf));
+      } else {
+	notDone = false;
+      }
+    } while (notDone);
+   
+ 
+
+
+    
+
+    
+
     //    if (phaseNode.hasChild("state")) {
     // XML_Node& stateNode = phaseNode.child("state");
     // setStateFromXML(stateNode);
     //}
 
   }
-
+  //====================================================================================================================
   // Precalculate the IMS Cutoff parameters for typeCutoff = 2
   void  HMWSoln::calcIMSCutoffParams_() {
     IMS_afCut_ = 1.0 / (std::exp(1.0) *  IMS_gamma_k_min_);

Cantera/src/thermo/SurfPhase.cpp

@@ -211,6 +211,8 @@ namespace Cantera {
     }
   }
 
+  // HKM 9/1/11  The partial molar volumes returned here are really partial molar areas.
+  //             Partial molar volumes for this phase should actually be equal to zero.
   void SurfPhase::getPartialMolarVolumes(doublereal* vbar) const {
     getStandardVolumes(vbar);
   }

Cantera/src/thermo/ThermoPhase.h

@@ -1264,7 +1264,31 @@ namespace Cantera {
     virtual void getPartialMolarVolumes(doublereal* vbar) const {
       err("getPartialMolarVolumes");
     }
-    
+
+    //! Return an array of derivatives of partial molar volumes wrt temperature for the
+    //! species in the mixture. Units: m^3/kmol.
+    /*!
+     *  The derivative is at constant pressure
+     *
+     *  @param d_vbar_dT   Output vector of derivatives of species partial molar volumes wrt T.
+     *                     Length = m_kk. units are m^3/kmol/K.
+     */
+    virtual void getdPartialMolarVolumes_dT(doublereal* d_vbar_dT) const {
+      err("getdPartialMolarVolumes_dT");
+    }
+
+    //! Return an array of derivatives of partial molar volumes wrt pressure  for the
+    //! species in the mixture. Units: m^3/kmol.
+    /*!
+     *  The derivative is at constant temperature
+     *
+     *  @param d_vbar_dP   Output vector of derivatives of species partial molar volumes wrt P.
+     *                     Length = m_kk. units are m^3/kmol/Pa.
+     */
+    virtual void getdPartialMolarVolumes_dP(doublereal* d_vbar_dP) const {
+      err("getdPartialMolarVolumes_dP");
+    }
+
     //@}
     /// @name Properties of the Standard State of the Species in the Solution 
     //@{
@@ -1357,11 +1381,36 @@ namespace Cantera {
       err("getStandardVolumes");
     }
 
+    //!  Get the derivative of the molar volumes of the species standard states wrt temperature at the current
+    //!  <I>T</I> and <I>P</I> of the solution.
+    /*!  
+     *  The derivative is at constant pressure
+     *   units = m^3 / kmol / K
+     *
+     * @param d_vol_dT Output vector containing derivatives of standard state volumes wrt T
+     *                 Length: m_kk.
+     */
+    virtual void getdStandardVolumes_dT(doublereal *d_vol_dT) const {
+      err("getdStandardVolumes_dT");
+    }
+
+    //!  Get the derivative molar volumes of the species standard states wrt pressure at the current
+    //!  <I>T</I> and <I>P</I> of the solution.
+    /*!
+     *  The derivative is at constant temperature.
+     * units = m^3 / kmol / Pa
+     *
+     * @param d_vol_dP  Output vector containing the derivative of standard state volumes wrt P.
+     *                  Length: m_kk.
+     */
+    virtual void getdStandardVolumes_dP(doublereal *d_vol_dP) const {
+      err("getdStandardVolumes_dP");
+    }
+
     //@}
     /// @name Thermodynamic Values for the Species Reference States 
     //@{
 
-      
     //!  Returns the vector of nondimensional
     //!  enthalpies of the reference state at the current temperature
     //!  of the solution and the reference pressure for the species.