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[Kinetics] Fix implicit ThirdBody edge cases

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This commit is contained in:
Ingmar Schoegl 2023-08-12 11:13:13 -05:00
parent 900169b375
commit 09ee7dce7e
1 changed files with 22 additions and 8 deletions
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30
src/kinetics/Reaction.cpp
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@ -35,21 +35,35 @@ Reaction::Reaction(const Composition& reactants_,
, m_from_composition(true) , m_from_composition(true)
, m_third_body(tbody_) , m_third_body(tbody_)
{ {
if (reactants.count("M") || products.count("M")) {
throw CanteraError("Reaction::Reaction",
"Third body 'M' must not be included in either reactant or product maps.");
}
setRate(rate_); setRate(rate_);
// set flags ensuring correct serialization output // set flags ensuring correct serialization output
bool count = 0; Composition third;
for (const auto& [name, stoich] : reactants) { for (const auto& [name, stoich] : reactants) {
if (products.count(name)) { if (products.count(name)) {
count = true; third[name] = products.at(name) - stoich;
break;
} }
} }
if (count) { if (tbody_) {
if (tbody_ && tbody_->name() != "M") { string name = tbody_->name();
if (reactants.count(name) && products.count(name)) {
throw CanteraError("Reaction::Reaction",
"'{}' not acting as third body collider must not be included in both "
"reactant and product maps.", name);
}
if (name != "M") {
m_third_body->explicit_3rd = true;
}
} else if (!tbody_ && third.size() == 1) {
// implicit third body
string name = third.begin()->first;
m_third_body = make_shared<ThirdBody>(name);
if (name != "M") {
m_third_body->explicit_3rd = true; m_third_body->explicit_3rd = true;
} else if (!tbody_) {
m_explicit_type = true;
} }
} }
} }
@ -61,7 +75,7 @@ Reaction::Reaction(const string& equation,
{ {
setEquation(equation); setEquation(equation);
setRate(rate_); setRate(rate_);
if (tbody_ && tbody_->name() != "M") { if (m_third_body && m_third_body->name() != "M") {
m_third_body->explicit_3rd = true; m_third_body->explicit_3rd = true;
} }
} }