Merge pull request #1 from skasiraj/zeroP

New getDeltaRefGibbs and getDeltaRefEntropy methods added to Kinetics.h and InterfaceKinetics.h and .cpp

include/cantera/kinetics/GasKinetics.h

@@ -46,6 +46,10 @@ class GasKinetics : public BulkKinetics
     virtual void getEquilibriumConstants(doublereal* kc);
     virtual void getFwdRateConstants(doublereal* kfwd);
 
+    // Utility methods to get reaction Deltas
+    virtual void getDeltaRefGibbs(doublereal* deltaG);
+    virtual void getDeltaRefEntropy(doublereal* deltaS);
+
     //! @}
     //! @name Reaction Mechanism Setup Routines
     //! @{

include/cantera/kinetics/InterfaceKinetics.h

@@ -106,6 +106,9 @@ class InterfaceKinetics : public Kinetics
     virtual void getDeltaSSEnthalpy(doublereal* deltaH);
     virtual void getDeltaSSEntropy(doublereal* deltaS);
 
+    virtual void getDeltaRefGibbs(doublereal* deltaG);
+    virtual void getDeltaRefEntropy(doublereal* deltaS);
+
     //! @}
     //! @name Reaction Mechanism Informational Query Routines
     //! @{

include/cantera/kinetics/Kinetics.h

@@ -514,6 +514,48 @@ class Kinetics
         throw NotImplementedError("Kinetics::getDeltaSSEntropy");
     }
 
+    /**
+     * Return the vector of values for the change in the standard state
+     * entropies for each reaction at reference pressure of 1 bar. These values
+	 * don't depend upon the concentration of the solution.
+     *
+     *  units = J kmol-1 Kelvin-1
+     *
+     * @param deltaS  Output vector of ss deltaS's for reactions Length:
+     *     nReactions().
+     */
+    virtual void getDeltaRefEntropy(doublereal* deltaS) {
+        throw NotImplementedError("Kinetics::getDeltaRefEntropy");
+    }
+
+    /**
+     * Return the vector of values for the reaction standard state Gibbs free
+     * energy change at reference pressure of 1 bar. These values don't 
+     * depend upon the concentration of the solution.
+     *
+     *  units = J kmol-1
+     *
+     * @param deltaG  Output vector of ss deltaG's for reactions Length:
+     *     nReactions().
+     */
+    virtual void getDeltaRefGibbs(doublereal* deltaG) {
+        throw NotImplementedError("Kinetics::getDeltaRefGibbs");
+    }
+
+    /**
+     * Return the vector of values for the change in the standard state
+     * enthalpies of each reaction at reference pressure of 1 bar. These values don't 
+     * depend upon the concentration of the solution.
+     *
+     *  units = J kmol-1
+     *
+     * @param deltaH  Output vector of ss deltaH's for reactions Length:
+     *     nReactions().
+     */
+    virtual void getDeltaRefEnthalpy(doublereal* deltaH) {
+        throw NotImplementedError("Kinetics::getDeltaRefEnthalpy");
+    }
+
     //! @}
     //! @name Species Production Rates
     //! @{

src/kinetics/GasKinetics.cpp

@@ -222,6 +222,41 @@ void GasKinetics::getFwdRateConstants(doublereal* kfwd)
     }
 }
 
+void GasKinetics::getDeltaRefGibbs(doublereal* deltaGSS)
+{
+    // Get the reference state chemical potentials of the species. This is the
+    // array of chemical potentials at unit activity We define these here as the
+    // chemical potentials of the pure species at the temperature and reference 
+    // pressure of 1 bar of the solution.
+    for (size_t n = 0; n < nPhases(); n++) {
+        thermo(n).getGibbs_RT_ref(m_grt.data() + m_start[n]);
+    }
+
+    for (size_t k = 0; k < m_kk; k++) {
+        m_grt[k] *= thermo(reactionPhaseIndex()).RT();
+    }
+
+    // Use the stoichiometric manager to find deltaG for each reaction.
+    //getReactionDelta(m_mu0.data(), deltaGSS);
+    getReactionDelta(m_grt.data(), deltaGSS);
+}
+
+void GasKinetics::getDeltaRefEntropy(doublereal* deltaS)
+{
+    // Get the reference state entropy of the species. We define these here as
+    // the entropies of the pure species at the temperature and at reference 
+    // pressure of 1 bar of the solution.
+    for (size_t n = 0; n < nPhases(); n++) {
+        thermo(n).getEntropy_R_ref(m_grt.data() + m_start[n]);
+    }
+    for (size_t k = 0; k < m_kk; k++) {
+        m_grt[k] *= GasConstant;
+    }
+
+    // Use the stoichiometric manager to find deltaS for each reaction.
+    getReactionDelta(m_grt.data(), deltaS);
+}
+
 bool GasKinetics::addReaction(shared_ptr<Reaction> r)
 {
     // operations common to all reaction types

src/kinetics/InterfaceKinetics.cpp

@@ -505,6 +505,25 @@ void InterfaceKinetics::getDeltaSSGibbs(doublereal* deltaGSS)
     getReactionDelta(m_mu0.data(), deltaGSS);
 }
 
+void InterfaceKinetics::getDeltaRefGibbs(doublereal * deltaGSS)
+{
+    // Get the reference state chemical potentials of the species. This is the
+    // array of chemical potentials at unit activity We define these here as the
+    // chemical potentials of the pure species at the temperature and reference 
+    // pressure of 1 bar of the solution.
+    for (size_t n = 0; n < nPhases(); n++) {
+        thermo(n).getGibbs_RT_ref(m_grt.data() + m_start[n]);
+    }
+
+    for (size_t k = 0; k < m_kk; k++) {
+        m_grt[k] *= thermo(reactionPhaseIndex()).RT();
+    }
+
+    // Use the stoichiometric manager to find deltaG for each reaction.
+    //getReactionDelta(m_mu0.data(), deltaGSS);
+    getReactionDelta(m_grt.data(), deltaGSS);
+}
+
 void InterfaceKinetics::getDeltaSSEnthalpy(doublereal* deltaH)
 {
     // Get the standard state enthalpies of the species. This is the array of
@@ -538,6 +557,22 @@ void InterfaceKinetics::getDeltaSSEntropy(doublereal* deltaS)
     getReactionDelta(m_grt.data(), deltaS);
 }
 
+void InterfaceKinetics::getDeltaRefEntropy(doublereal* deltaS)
+{
+    // Get the reference state entropy of the species. We define these here as
+    // the entropies of the pure species at the temperature and at reference 
+    // pressure of 1 bar of the solution.
+    for (size_t n = 0; n < nPhases(); n++) {
+        thermo(n).getEntropy_R_ref(m_grt.data() + m_start[n]);
+    }
+    for (size_t k = 0; k < m_kk; k++) {
+        m_grt[k] *= GasConstant;
+    }
+
+    // Use the stoichiometric manager to find deltaS for each reaction.
+    getReactionDelta(m_grt.data(), deltaS);
+}
+
 bool InterfaceKinetics::addReaction(shared_ptr<Reaction> r_base)
 {
     if (!m_surf) {