diff --git a/include/cantera/kinetics/AqueousKinetics.h b/include/cantera/kinetics/AqueousKinetics.h index bec0b5a89..9a4835060 100644 --- a/include/cantera/kinetics/AqueousKinetics.h +++ b/include/cantera/kinetics/AqueousKinetics.h @@ -159,9 +159,6 @@ protected: bool m_ROP_ok; doublereal m_temp; - vector_fp m_rfn; - - vector_fp m_rkcn; //!@} private: diff --git a/include/cantera/kinetics/GasKinetics.h b/include/cantera/kinetics/GasKinetics.h index be286a1de..1910092bd 100644 --- a/include/cantera/kinetics/GasKinetics.h +++ b/include/cantera/kinetics/GasKinetics.h @@ -146,11 +146,9 @@ protected: doublereal m_temp; doublereal m_pres; //!< Last pressure at which rates were evaluated - vector_fp m_rfn; vector_fp falloff_work; vector_fp concm_3b_values; vector_fp concm_falloff_values; - vector_fp m_rkcn; //!@} vector_fp m_conc; diff --git a/include/cantera/kinetics/InterfaceKinetics.h b/include/cantera/kinetics/InterfaceKinetics.h index 1a6a72d72..5b0aab55a 100644 --- a/include/cantera/kinetics/InterfaceKinetics.h +++ b/include/cantera/kinetics/InterfaceKinetics.h @@ -122,6 +122,13 @@ public: //! @name Reaction Rates Of Progress //! @{ + //! Equilibrium constant for all reactions including the voltage term + /*! + * Kc = exp(deltaG/RT) + * + * where deltaG is the electrochemical potential difference between + * products minus reactants. + */ virtual void getEquilibriumConstants(doublereal* kc); /** values needed to convert from exchange current density to surface reaction rate. @@ -639,17 +646,6 @@ protected: //! Current log of the temperature doublereal m_logtemp; - vector_fp m_rfn; - - //! Equilibrium constant for all reactions including the voltage term - /*! - * Kc = exp(deltaG/RT) - * - * where deltaG is the electrochemical potential difference between - * products minus reactants. - */ - vector_fp m_rkcn; - //! Boolean indicating whether mechanism has been finalized bool m_finalized; diff --git a/include/cantera/kinetics/Kinetics.h b/include/cantera/kinetics/Kinetics.h index 5c9e373a1..e000e5493 100644 --- a/include/cantera/kinetics/Kinetics.h +++ b/include/cantera/kinetics/Kinetics.h @@ -984,6 +984,12 @@ protected: //! Representation of the product side of each reaction equation std::vector m_productStrings; + //! Forward rate constant for each reaction + vector_fp m_rfn; + + //! Reciprocal of the equilibrium constant in concentration units + vector_fp m_rkcn; + //! Forward rate-of-progress for each reaction vector_fp m_ropf; diff --git a/src/kinetics/AqueousKinetics.cpp b/src/kinetics/AqueousKinetics.cpp index ddba2ca73..3273f3121 100644 --- a/src/kinetics/AqueousKinetics.cpp +++ b/src/kinetics/AqueousKinetics.cpp @@ -64,8 +64,6 @@ AqueousKinetics& AqueousKinetics::operator=(const AqueousKinetics& right) m_ROP_ok = right.m_ROP_ok; m_temp = right.m_temp; - m_rfn = right.m_rfn; - m_rkcn = right.m_rkcn; m_conc = right.m_conc; m_grt = right.m_grt; @@ -348,13 +346,8 @@ void AqueousKinetics::addReaction(ReactionData& r) void AqueousKinetics::addElementaryReaction(ReactionData& r) { - size_t iloc; - // install rate coeff calculator - iloc = m_rates.install(nReactions(), r); - - // add constant term to rate coeff value vector - m_rfn.push_back(r.rateCoeffParameters[0]); + m_rates.install(nReactions(), r); } void AqueousKinetics::installReagents(const ReactionData& r) @@ -401,8 +394,6 @@ void AqueousKinetics::installReagents(const ReactionData& r) } m_products.push_back(pk); - m_rkcn.push_back(0.0); - m_rxnstoich.add(nReactions(), r); if (r.reversible) { diff --git a/src/kinetics/GasKinetics.cpp b/src/kinetics/GasKinetics.cpp index 8b3cfc337..84e064ad8 100644 --- a/src/kinetics/GasKinetics.cpp +++ b/src/kinetics/GasKinetics.cpp @@ -82,11 +82,9 @@ GasKinetics& GasKinetics::operator=(const GasKinetics& right) m_rfn_high = right.m_rfn_high; m_ROP_ok = right.m_ROP_ok; m_temp = right.m_temp; - m_rfn = right.m_rfn; falloff_work = right.falloff_work; concm_3b_values = right.concm_3b_values; concm_falloff_values = right.concm_falloff_values; - m_rkcn = right.m_rkcn; m_conc = right.m_conc; m_grt = right.m_grt; @@ -480,10 +478,6 @@ void GasKinetics::addFalloffReaction(ReactionData& r) m_falloff_low_rates.install(m_nfall, r); m_rfn_low.push_back(r.rateCoeffParameters[0]); - // add a dummy entry in m_rf, where computed falloff - // rate coeff will be put - m_rfn.push_back(0.0); - // add this reaction number to the list of // falloff reactions m_fallindx.push_back(nReactions()); @@ -504,21 +498,13 @@ void GasKinetics::addFalloffReaction(ReactionData& r) void GasKinetics::addElementaryReaction(ReactionData& r) { - // install rate coeff calculator m_rates.install(nReactions(), r); - - // add constant term to rate coeff value vector - m_rfn.push_back(r.rateCoeffParameters[0]); } void GasKinetics::addThreeBodyReaction(ReactionData& r) { // install rate coeff calculator m_rates.install(nReactions(), r); - - // add constant term to rate coeff value vector - m_rfn.push_back(r.rateCoeffParameters[0]); - m_3b_concm.install(nReactions(), r.thirdBodyEfficiencies, r.default_3b_eff); } @@ -527,18 +513,12 @@ void GasKinetics::addPlogReaction(ReactionData& r) { // install rate coefficient calculator m_plog_rates.install(nReactions(), r); - - // add a dummy entry in m_rfn, where computed rate coeff will be put - m_rfn.push_back(0.0); } void GasKinetics::addChebyshevReaction(ReactionData& r) { // install rate coefficient calculator m_cheb_rates.install(nReactions(), r); - - // add a dummy entry in m_rfn, where computed rate coeff will be put - m_rfn.push_back(0.0); } void GasKinetics::installReagents(const ReactionData& r) @@ -584,7 +564,6 @@ void GasKinetics::installReagents(const ReactionData& r) } } m_products.push_back(pk); - m_rkcn.push_back(0.0); m_rxnstoich.add(nReactions(), r); if (r.reversible) { diff --git a/src/kinetics/InterfaceKinetics.cpp b/src/kinetics/InterfaceKinetics.cpp index 62cf43a80..06d623252 100644 --- a/src/kinetics/InterfaceKinetics.cpp +++ b/src/kinetics/InterfaceKinetics.cpp @@ -148,8 +148,6 @@ InterfaceKinetics& InterfaceKinetics::operator=(const InterfaceKinetics& right) m_ROP_ok = right.m_ROP_ok; m_temp = right.m_temp; m_logtemp = right.m_logtemp; - m_rfn = right.m_rfn; - m_rkcn = right.m_rkcn; m_finalized = right.m_finalized; m_has_coverage_dependence = right.m_has_coverage_dependence; m_has_electrochem_rxns = right.m_has_electrochem_rxns; @@ -922,9 +920,6 @@ void InterfaceKinetics::addElementaryReaction(ReactionData& rdata) } m_ctrxn_resistivity_.push_back(rdata.filmResistivity); } - - // add constant term to rate coeff value vector - m_rfn.push_back(rdata.rateCoeffParameters[0]); } void InterfaceKinetics::addGlobalReaction(ReactionData& rdata) @@ -1012,9 +1007,6 @@ void InterfaceKinetics::addGlobalReaction(ReactionData& rdata) m_ctrxn_FwdOrdersList_.push_back(0); } } - - // add constant term to rate coeff value vector - m_rfn.push_back(rdata.rateCoeffParameters[0]); } void InterfaceKinetics::setIOFlag(int ioFlag) @@ -1029,10 +1021,6 @@ void InterfaceKinetics::installReagents(const ReactionData& r) { size_t n, ns, m; doublereal nsFlt; - /* - * extend temporary storage by one for this rxn. - */ - m_rkcn.push_back(0.0); /* * Obtain the current reaction index for the reaction that we diff --git a/src/kinetics/Kinetics.cpp b/src/kinetics/Kinetics.cpp index f8ff0ac70..7215e030d 100644 --- a/src/kinetics/Kinetics.cpp +++ b/src/kinetics/Kinetics.cpp @@ -82,6 +82,8 @@ Kinetics& Kinetics::operator=(const Kinetics& right) m_productStrings = right.m_productStrings; m_rgroups = right.m_rgroups; m_pgroups = right.m_pgroups; + m_rfn = right.m_rfn; + m_rkcn = right.m_rkcn; m_ropf = right.m_ropf; m_ropr = right.m_ropr; m_ropnet = right.m_ropnet; @@ -355,6 +357,8 @@ void Kinetics::addReaction(ReactionData& r) { m_reactantStrings.push_back(r.reactantString); m_productStrings.push_back(r.productString); m_rxntype.push_back(r.reactionType); + m_rfn.push_back(0.0); + m_rkcn.push_back(0.0); m_ropf.push_back(0.0); m_ropr.push_back(0.0); m_ropnet.push_back(0.0);