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[Kinetics] Consider third-body efficiencies in duplicate reaction checks

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This commit is contained in:
Ray Speth 2013-06-21 20:58:02 +00:00
parent 92fb4252d0
commit 94ac608adb
2 changed files with 46 additions and 23 deletions
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10
include/cantera/kinetics/ReactionData.h
View file

@ -102,6 +102,16 @@ public:
//! Chebyshev coefficients. length chebDegreeT * chebDegreeP
vector_fp chebCoeffs;
//! Get the actual third-body efficiency for species *k*
double efficiency(size_t k) const {
std::map<size_t, doublereal>::const_iterator iter = thirdBodyEfficiencies.find(k);
if (iter != thirdBodyEfficiencies.end()) {
return iter->second;
} else {
return default_3b_eff;
}
}
};
}

59
src/kinetics/importKinetics.cpp
View file

@ -743,8 +743,15 @@ bool rxninfo::installReaction(int iRxn, const XML_Node& r, Kinetics& kin,
throw CanteraError("installReaction", "Unknown reaction type: " + typ);
}
// Look for undeclared duplicate reactions.
rdata.number = iRxn;
rdata.rxn_number = iRxn;
// Read the rate coefficient data from the XML file. Trigger an
// exception for negative A unless specifically authorized.
getRateCoefficient(r.child("rateCoeff"), kin, rdata, rules);
if (validate_rxn) {
// Look for undeclared duplicate reactions.
vector<char> participants(kin.nTotalSpecies(), 0);
for (size_t nn = 0; nn < rdata.reactants.size(); nn++) {
rdata.net_stoich[-1 - int(rdata.reactants[nn])] -= rdata.rstoich[nn];
@ -758,34 +765,40 @@ bool rxninfo::installReaction(int iRxn, const XML_Node& r, Kinetics& kin,
vector<size_t>& related = m_participants[participants];
for (size_t mm = 0; mm < related.size(); mm++) {
ReactionData& other = *m_rdata[related[mm]];
if ((rdata.reactants.size() == other.reactants.size())
&& (rdata.reactionType == other.reactionType)) {
doublereal c = isDuplicateReaction(rdata.net_stoich, other.net_stoich);
if (c > 0.0
|| (c < 0.0 && rdata.reversible)
|| (c < 0.0 && other.reversible)) {
if ((!rdata.duplicate || !other.duplicate)) {
string msg = string("Undeclared duplicate reactions detected: \n")
+"Reaction "+int2str(other.number+1)+": "+other.equation
+"\nReaction "+int2str(iRxn+1)+": "+rdata.equation+"\n";
throw CanteraError("installReaction", msg);
if (rdata.reactants.size() != other.reactants.size()) {
continue; // different numbers of reactants
} else if (rdata.reactionType != other.reactionType) {
continue; // different reaction types
} else if (rdata.duplicate && other.duplicate) {
continue; // marked duplicates
}
doublereal c = isDuplicateReaction(rdata.net_stoich, other.net_stoich);
if (c == 0) {
continue; // stoichiometries differ (not by a multiple)
} else if (c < 0.0 && !rdata.reversible && !other.reversible) {
continue; // irreversible reactions in opposite directions
} else if (rdata.reactionType == FALLOFF_RXN ||
rdata.reactionType == THREE_BODY_RXN ||
rdata.reactionType == CHEMACT_RXN) {
bool thirdBodyOk = true;
for (size_t k = 0; k < kin.nTotalSpecies(); k++) {
if (rdata.efficiency(k) * other.efficiency(k) != 0.0) {
thirdBodyOk = false;
}
}
if (thirdBodyOk) {
continue; // No overlap in third body efficiencies
}
}
string msg = string("Undeclared duplicate reactions detected: \n")
+"Reaction "+int2str(other.number+1)+": "+other.equation
+"\nReaction "+int2str(iRxn+1)+": "+rdata.equation+"\n";
throw CanteraError("installReaction", msg);
}
m_participants[participants].push_back(m_rdata.size() - 1);
}
rdata.number = iRxn;
rdata.rxn_number = iRxn;
// Read the rate coefficient data from the XML file. Trigger an
// exception for negative A unless specifically authorized.
getRateCoefficient(r.child("rateCoeff"), kin, rdata, rules);
// Check to see that the elements balance in the reaction.
// Throw an error if they don't
if (validate_rxn) {
// Check to see that the elements balance in the reaction.
// Throw an error if they don't
checkRxnElementBalance(kin, rdata);
}