[Kinetics] Refactor InterfaceKinetics::addReaction
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Ray Speth
parent
e4d2ed9b78
commit
b19d7342fa
2 changed files with 85 additions and 169 deletions
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@ -299,14 +299,6 @@ public:
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return m_ii;
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}
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//! Add a single elementary reaction to the list of reactions for the object
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/*!
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* @param rdata
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*/
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void addElementaryReaction(ReactionData& rdata);
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void addGlobalReaction(ReactionData& r);
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//! Update the equilibrium constants and stored electrochemical potentials
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//! in molar units for all reversible reactions and for all species.
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/*!
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@ -783,19 +783,92 @@ void InterfaceKinetics::addReaction(ReactionData& r)
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{
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int reactionType = r.reactionType;
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if ((reactionType == BUTLERVOLMER_NOACTIVITYCOEFFS_RXN ) ||
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(reactionType == BUTLERVOLMER_RXN ) ||
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(reactionType == SURFACEAFFINITY_RXN) ||
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(reactionType == GLOBAL_RXN)) {
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// Install rate coeff calculator
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if (r.cov.size() > 3) {
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m_has_coverage_dependence = true;
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}
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for (size_t m = 0; m < r.cov.size(); m++) {
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r.rateCoeffParameters.push_back(r.cov[m]);
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}
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// Add global reactions
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addGlobalReaction(r);
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} else {
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/*
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* Install the rate coefficient for the current reaction
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* in the appropriate data structure.
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*/
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addElementaryReaction(r);
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/*
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* Temporarily change the reaction rate coefficient type to surface arrhenius.
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* This is what is expected. We'll handle exchange current types below by hand.
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*/
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int reactionRateCoeffType_orig = r.rateCoeffType;
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if (r.rateCoeffType == EXCHANGE_CURRENT_REACTION_RATECOEFF_TYPE) {
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r.rateCoeffType = SURF_ARRHENIUS_REACTION_RATECOEFF_TYPE;
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}
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if (r.rateCoeffType == ARRHENIUS_REACTION_RATECOEFF_TYPE) {
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r.rateCoeffType = SURF_ARRHENIUS_REACTION_RATECOEFF_TYPE;
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}
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/*
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* Install the reaction rate into the vector of reactions handled by this class
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*/
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m_rates.install(m_ii, r);
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/*
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* Change the reaction rate coefficient type back to its original value
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*/
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r.rateCoeffType = reactionRateCoeffType_orig;
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// Store activation energy
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m_E.push_back(r.rateCoeffParameters[2]);
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if (r.beta > 0.0) {
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m_has_electrochem_rxns = true;
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m_beta.push_back(r.beta);
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m_ctrxn.push_back(m_ii);
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if (r.rateCoeffType == EXCHANGE_CURRENT_REACTION_RATECOEFF_TYPE) {
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m_has_exchange_current_density_formulation = true;
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m_ctrxn_ecdf.push_back(1);
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} else {
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m_ctrxn_ecdf.push_back(0);
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}
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m_ctrxn_resistivity_.push_back(r.filmResistivity);
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if (reactionType == BUTLERVOLMER_NOACTIVITYCOEFFS_RXN ||
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reactionType == BUTLERVOLMER_RXN ||
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reactionType == SURFACEAFFINITY_RXN ||
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reactionType == GLOBAL_RXN) {
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// Specify alternative forms of the electrochemical reaction
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if (r.reactionType == BUTLERVOLMER_RXN) {
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m_ctrxn_BVform.push_back(1);
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} else if (r.reactionType == BUTLERVOLMER_NOACTIVITYCOEFFS_RXN) {
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m_ctrxn_BVform.push_back(2);
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} else {
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// set the default to be the normal forward / reverse calculation method
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m_ctrxn_BVform.push_back(0);
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}
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if (r.forwardFullOrder_.size() > 0) {
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RxnOrders* ro = new RxnOrders();
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ro->fill(r.forwardFullOrder_);
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m_ctrxn_ROPOrdersList_.push_back(ro);
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m_ctrxn_FwdOrdersList_.push_back(0);
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// Fill in the Fwd Orders dependence here for B-V reactions
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if (r.reactionType == BUTLERVOLMER_NOACTIVITYCOEFFS_RXN ||
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r.reactionType == BUTLERVOLMER_RXN) {
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vector_fp fwdFullorders(m_kk, 0.0);
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determineFwdOrdersBV(r, fwdFullorders);
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RxnOrders* ro = new RxnOrders();
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ro->fill(fwdFullorders);
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m_ctrxn_FwdOrdersList_[m_ii] = ro;
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}
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} else {
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m_ctrxn_ROPOrdersList_.push_back(0);
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m_ctrxn_FwdOrdersList_.push_back(0);
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}
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} else {
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m_ctrxn_BVform.push_back(0);
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m_ctrxn_ROPOrdersList_.push_back(0);
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m_ctrxn_FwdOrdersList_.push_back(0);
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if (r.filmResistivity > 0.0) {
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throw CanteraError("InterfaceKinetics::addReaction()",
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"film resistivity set for elementary reaction");
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}
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}
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}
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if (r.reversible) {
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@ -823,155 +896,6 @@ void InterfaceKinetics::addReaction(ReactionData& r)
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}
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}
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void InterfaceKinetics::addElementaryReaction(ReactionData& rdata)
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{
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// install rate coefficient calculator
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vector_fp& rp = rdata.rateCoeffParameters;
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size_t ncov = rdata.cov.size();
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// Turn on the global flag indicating surface coverage dependence
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if (ncov > 3) {
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m_has_coverage_dependence = true;
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}
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for (size_t m = 0; m < ncov; m++) {
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rp.push_back(rdata.cov[m]);
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}
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// Find out the reaction type
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int reactionType = rdata.reactionType;
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/*
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* Temporarily change the reaction rate coefficient type to surface arrhenius.
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* This is what is expected. We'll handle exchange current types below by hand.
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*/
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int reactionRateCoeffType_orig = rdata.rateCoeffType;
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if (rdata.rateCoeffType == EXCHANGE_CURRENT_REACTION_RATECOEFF_TYPE) {
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rdata.rateCoeffType = SURF_ARRHENIUS_REACTION_RATECOEFF_TYPE;
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}
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if (rdata.rateCoeffType == ARRHENIUS_REACTION_RATECOEFF_TYPE) {
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rdata.rateCoeffType = SURF_ARRHENIUS_REACTION_RATECOEFF_TYPE;
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}
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/*
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* Install the reaction rate into the vector of reactions handled by this class
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*/
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m_rates.install(m_ii, rdata);
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/*
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* Change the reaction rate coefficient type back to its original value
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*/
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rdata.rateCoeffType = reactionRateCoeffType_orig;
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// store activation energy
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m_E.push_back(rdata.rateCoeffParameters[2]);
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if (rdata.beta > 0.0) {
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m_has_electrochem_rxns = true;
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m_beta.push_back(rdata.beta);
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m_ctrxn.push_back(m_ii);
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m_ctrxn_BVform.push_back(0);
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if (rdata.rateCoeffType == EXCHANGE_CURRENT_REACTION_RATECOEFF_TYPE) {
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m_has_exchange_current_density_formulation = true;
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m_ctrxn_ecdf.push_back(1);
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} else {
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m_ctrxn_ecdf.push_back(0);
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}
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m_ctrxn_ROPOrdersList_.push_back(0);
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m_ctrxn_FwdOrdersList_.push_back(0);
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if (rdata.filmResistivity > 0.0) {
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throw CanteraError("InterfaceKinetics::addElementaryReaction()",
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"film resistivity set for elementary reaction");
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}
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m_ctrxn_resistivity_.push_back(rdata.filmResistivity);
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}
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}
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void InterfaceKinetics::addGlobalReaction(ReactionData& rdata)
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{
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// Install rate coeff calculator
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// This is done no matter what the type of reaction it is
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vector_fp& rp = rdata.rateCoeffParameters;
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size_t ncov = rdata.cov.size();
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if (ncov > 3) {
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m_has_coverage_dependence = true;
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}
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for (size_t m = 0; m < ncov; m++) {
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rp.push_back(rdata.cov[m]);
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}
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// Find out the reaction type
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int reactionType = rdata.reactionType;
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/*
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* Temporarily change the reaction rate coefficient type to surface arrhenius.
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* This is what is expected. We'll handle exchange current types below by hand.
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*/
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int reactionRateCoeffType_orig = rdata.rateCoeffType;
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if (rdata.rateCoeffType == EXCHANGE_CURRENT_REACTION_RATECOEFF_TYPE) {
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rdata.rateCoeffType = SURF_ARRHENIUS_REACTION_RATECOEFF_TYPE;
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}
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if (rdata.rateCoeffType == ARRHENIUS_REACTION_RATECOEFF_TYPE) {
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rdata.rateCoeffType = SURF_ARRHENIUS_REACTION_RATECOEFF_TYPE;
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}
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/*
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* Install the reaction rate into the vector of reactions handled by this class
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*/
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m_rates.install(m_ii, rdata);
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/*
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* Change the reaction rate coefficient type back to its original value
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*/
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rdata.rateCoeffType = reactionRateCoeffType_orig;
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// Store activation energy
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m_E.push_back(rdata.rateCoeffParameters[2]);
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// Add the reaction into the list of electrochemical extras
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if (rdata.beta > 0.0 || 1) {
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m_has_electrochem_rxns = true;
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m_beta.push_back(rdata.beta);
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// Push back the id of the reaction
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m_ctrxn.push_back(m_ii);
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// Specify alternative forms of the electrochemical reaction
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if (rdata.reactionType == BUTLERVOLMER_RXN) {
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m_ctrxn_BVform.push_back(1);
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} else if (rdata.reactionType == BUTLERVOLMER_NOACTIVITYCOEFFS_RXN) {
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m_ctrxn_BVform.push_back(2);
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} else {
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// set the default to be the normal forward / reverse calculation method
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m_ctrxn_BVform.push_back(0);
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}
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if (rdata.rateCoeffType == EXCHANGE_CURRENT_REACTION_RATECOEFF_TYPE) {
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m_has_exchange_current_density_formulation = true;
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m_ctrxn_ecdf.push_back(1);
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} else {
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m_ctrxn_ecdf.push_back(0);
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}
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// Store the film resistivity
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m_ctrxn_resistivity_.push_back(rdata.filmResistivity);
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if (rdata.forwardFullOrder_.size() > 0) {
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RxnOrders* ro = new RxnOrders();
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ro->fill(rdata.forwardFullOrder_);
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m_ctrxn_ROPOrdersList_.push_back(ro);
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m_ctrxn_FwdOrdersList_.push_back(0);
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// Fill in the Fwd Orders dependence here for B-V reactions
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if (rdata.reactionType == BUTLERVOLMER_NOACTIVITYCOEFFS_RXN || rdata.reactionType == BUTLERVOLMER_RXN) {
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std::vector<double> fwdFullorders(m_kk, 0.0);
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determineFwdOrdersBV(rdata, fwdFullorders);
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RxnOrders* ro = new RxnOrders();
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ro->fill(fwdFullorders);
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m_ctrxn_FwdOrdersList_[m_ii] = ro;
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}
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} else {
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m_ctrxn_ROPOrdersList_.push_back(0);
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m_ctrxn_FwdOrdersList_.push_back(0);
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}
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}
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}
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void InterfaceKinetics::setIOFlag(int ioFlag)
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{
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m_ioFlag = ioFlag;
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