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[Kinetics] Add alternative calculateRateCoeffUnits method
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@ischoegl
ischoegl committed Oct 8, 2021
1 parent ee300f9 commit d9ef17d
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Showing 2 changed files with 53 additions and 29 deletions.
6 changes: 5 additions & 1 deletion include/cantera/kinetics/Reaction.h
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Original file line number Diff line number Diff line change
Expand Up @@ -54,6 +54,11 @@ class Reaction
//! where the reaction occurs. Sets the value of #rate_units.
virtual void calculateRateCoeffUnits(const Kinetics& kin);

//! Calculate the units of the rate constant. These are determined by the units
//! of the standard concentration of the reactant species' phases and the phase
//! where the reaction occurs. Sets the value of #rate_units.
UnitsVector calculateRateCoeffUnits3(const Kinetics& kin);

//! Ensure that the rate constant and other parameters for this reaction are
//! valid.
virtual void validate();
Expand Down Expand Up @@ -501,7 +506,6 @@ class ThreeBodyReaction3 : public ElementaryReaction3
}

bool detectEfficiencies();
virtual void calculateRateCoeffUnits(const Kinetics& kin);
virtual void setParameters(const AnyMap& node, const Kinetics& kin);
virtual void getParameters(AnyMap& reactionNode) const;

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76 changes: 48 additions & 28 deletions src/kinetics/Reaction.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -275,6 +275,47 @@ void Reaction::calculateRateCoeffUnits(const Kinetics& kin)
}
}

UnitsVector Reaction::calculateRateCoeffUnits3(const Kinetics& kin)
{
UnitsVector rate_units;

if (!valid()) {
// If a reaction is invalid because of missing species in the Kinetics
// object, determining the units of the rate coefficient is impossible.
return rate_units;
}

rate_units.reserve(5); // covers memory requirements for most reactions

// Determine the units of the rate coefficient
const auto& rxn_phase = kin.thermo(kin.reactionPhaseIndex());
rate_units.emplace_back(Units(1.0, 0, 0, -1), 1.);
rate_units.emplace_back(rxn_phase.standardConcentrationUnits(), 1.);
for (const auto& order : orders) {
const auto& phase = kin.speciesPhase(order.first);
rate_units.emplace_back(phase.standardConcentrationUnits(), -order.second);
}
for (const auto& stoich : reactants) {
// Order for each reactant is the reactant stoichiometric coefficient,
// unless already overridden by user-specified orders
if (stoich.first == "M" || ba::starts_with(stoich.first, "(+")) {
// calculateRateCoeffUnits may be called before these pseudo-species
// have been stripped from the reactants
continue;
} else if (orders.find(stoich.first) == orders.end()) {
const auto& phase = kin.speciesPhase(stoich.first);
rate_units.emplace_back(phase.standardConcentrationUnits(), -stoich.second);
}
}

if (m_third_body) {
// Order for third body collistion partner is tied to the reaction phase
rate_units.emplace_back(rxn_phase.standardConcentrationUnits(), -1);
}

return rate_units;
}

void updateUndeclared(std::vector<std::string>& undeclared,
const Composition& comp, const Kinetics& kin)
{
Expand Down Expand Up @@ -877,7 +918,7 @@ ElementaryReaction3::ElementaryReaction3(const AnyMap& node, const Kinetics& kin
{
if (!node.empty()) {
setParameters(node, kin);
setRate(newReactionRate(node, rate_units));
setRate(newReactionRate(node, calculateRateCoeffUnits3(kin)));
} else {
setRate(newReactionRate(type()));
}
Expand All @@ -903,7 +944,7 @@ ThreeBodyReaction3::ThreeBodyReaction3(const AnyMap& node, const Kinetics& kin)
m_third_body.reset(new ThirdBody);
if (!node.empty()) {
setParameters(node, kin);
setRate(newReactionRate(node, rate_units));
setRate(newReactionRate(node, calculateRateCoeffUnits3(kin)));
} else {
setRate(newReactionRate(type()));
}
Expand Down Expand Up @@ -949,27 +990,6 @@ bool ThreeBodyReaction3::detectEfficiencies()
return true;
}

void ThreeBodyReaction3::calculateRateCoeffUnits(const Kinetics& kin)
{
ElementaryReaction3::calculateRateCoeffUnits(kin);
bool specified_collision_partner_ = false;
for (const auto& reac : reactants) {
// While this reaction was already identified as a three-body reaction in a
// pre-processing step, this method is often called before a three-body
// reaction is fully instantiated. For the determination of the correct units,
// it is necessary to check whether the reaction uses a generic 'M' or an
// explicitly specified collision partner that may not have been deleted yet.
if (reac.first != "M" && products.count(reac.first)) {
// detected specified third-body collision partner
specified_collision_partner_ = true;
}
}
if (!specified_collision_partner_) {
const ThermoPhase& rxn_phase = kin.thermo(kin.reactionPhaseIndex());
rate_units *= rxn_phase.standardConcentrationUnits().pow(-1);
}
}

void ThreeBodyReaction3::setParameters(const AnyMap& node, const Kinetics& kin)
{
if (node.empty()) {
Expand Down Expand Up @@ -1041,7 +1061,7 @@ BlowersMaselReaction::BlowersMaselReaction(const AnyMap& node, const Kinetics& k
{
if (!node.empty()) {
setParameters(node, kin);
setRate(newReactionRate(node, rate_units));
setRate(newReactionRate(node, calculateRateCoeffUnits3(kin)));
} else {
setRate(newReactionRate(type()));
}
Expand Down Expand Up @@ -1070,7 +1090,7 @@ FalloffReaction3::FalloffReaction3(const AnyMap& node, const Kinetics& kin)
m_third_body.reset(new ThirdBody);
if (!node.empty()) {
setParameters(node, kin);
setRate(newReactionRate(node, rate_units));
setRate(newReactionRate(node, calculateRateCoeffUnits3(kin)));
} else {
setRate(newReactionRate(type()));
}
Expand Down Expand Up @@ -1172,7 +1192,7 @@ PlogReaction3::PlogReaction3(const AnyMap& node, const Kinetics& kin)
{
if (!node.empty()) {
setParameters(node, kin);
setRate(newReactionRate(node, rate_units));
setRate(newReactionRate(node, calculateRateCoeffUnits3(kin)));
} else {
setRate(newReactionRate(type()));
}
Expand Down Expand Up @@ -1208,7 +1228,7 @@ ChebyshevReaction3::ChebyshevReaction3(const AnyMap& node, const Kinetics& kin)
{
if (!node.empty()) {
setParameters(node, kin);
setRate(newReactionRate(node, rate_units));
setRate(newReactionRate(node, calculateRateCoeffUnits3(kin)));
} else {
setRate(newReactionRate(type()));
}
Expand Down Expand Up @@ -1244,7 +1264,7 @@ CustomFunc1Reaction::CustomFunc1Reaction(const AnyMap& node, const Kinetics& kin
{
if (!node.empty()) {
setParameters(node, kin);
setRate(newReactionRate(node, rate_units));
setRate(newReactionRate(node, calculateRateCoeffUnits3(kin)));
} else {
setRate(newReactionRate(type()));
}
Expand Down

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