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[Kinetics] Enforce zero default efficiency for explicit third body

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This commit is contained in:
Ingmar Schoegl
2022-07-24 02:45:03 -05:00
committed by Ray Speth
parent 9d9bb5f09d
commit eb075276e8
3 changed files with 28 additions and 26 deletions
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2
include/cantera/kinetics/Falloff.h
View File

@@ -195,7 +195,7 @@ public:
"To be removed after Cantera 3.0; superseded by getFalloffCoeffs.");
}
virtual void getParameters(AnyMap& node) const;
virtual void getParameters(AnyMap& node) const override;
//! Evaluate reaction rate
//! @param shared_data data shared by all reactions of a given type

9
include/cantera/kinetics/Reaction.h
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@@ -197,9 +197,6 @@ protected:
//! Flag indicating that serialization uses explicit type
bool m_explicit_type = false;
//! Flag indicating that third body requires explicit serialization
bool m_explicit_3rd = false;
//! Flag indicating that object was instantiated from reactant/product compositions
bool m_from_composition = false;
@@ -243,9 +240,8 @@ public:
//! Get third-body efficiencies from AnyMap *node*
//! @param node AnyMap receiving serialized parameters
//! @param explicit_3rd Flag triggering explicit third body efficiency output
//! @since New in Cantera 3.0
void getParameters(AnyMap& node, bool explicit_3rd) const;
void getParameters(AnyMap& node) const;
//! Get the third-body efficiency for species *k*
double efficiency(const std::string& k) const;
@@ -274,6 +270,9 @@ public:
//! (`true` for three-body reactions, `false` for falloff reactions)
bool mass_action = true;
//! Flag indicating whether third body requires explicit serialization
bool explicit_3rd = false;
protected:
//! Name of the third body collider
std::string m_name = "M";

43
src/kinetics/Reaction.cpp
View File

@@ -48,7 +48,7 @@ Reaction::Reaction(const Composition& reactants_,
}
if (count) {
if (tbody_ && tbody_->name() != "M") {
m_explicit_3rd = true;
m_third_body->explicit_3rd = true;
} else if (!tbody_) {
m_explicit_type = true;
}
@@ -63,7 +63,7 @@ Reaction::Reaction(const std::string& equation,
setEquation(equation);
setRate(rate_);
if (tbody_ && tbody_->name() != "M") {
m_explicit_3rd = true;
m_third_body->explicit_3rd = true;
}
}
@@ -206,7 +206,7 @@ void Reaction::getParameters(AnyMap& reactionNode) const
}
if (m_third_body) {
m_third_body->getParameters(reactionNode, m_explicit_3rd);
m_third_body->getParameters(reactionNode);
}
}
@@ -237,13 +237,9 @@ void Reaction::setParameters(const AnyMap& node, const Kinetics& kin)
allow_nonreactant_orders = node.getBool("nonreactant-orders", false);
if (m_third_body) {
try {
m_third_body->setParameters(node);
if (m_third_body->name() == "M" && m_third_body->efficiencies.size() == 1) {
m_explicit_3rd = true;
}
} catch (CanteraError& err) {
throw InputFileError("Reaction::setParameters", input, err.getMessage());
m_third_body->setParameters(node);
if (m_third_body->name() == "M" && m_third_body->efficiencies.size() == 1) {
m_third_body->explicit_3rd = true;
}
} else if (node.hasKey("default-efficiency") || node.hasKey("efficiencies")) {
throw InputFileError("Reaction::setParameters", input,
@@ -401,8 +397,8 @@ void Reaction::setEquation(const std::string& equation, const Kinetics* kin)
"ThirdBody object needs to specify a single species", equation);
}
third_body = effs.begin()->first;
m_explicit_3rd = true;
} else if (input.hasKey("efficiencies") && input.hasKey("default-efficiency")) {
m_third_body->explicit_3rd = true;
} else if (input.hasKey("efficiencies")) {
// third body is implicitly defined by efficiency
auto effs = input["efficiencies"].asMap<double>();
if (effs.size() != 1 || !reactants.count(effs.begin()->first)) {
@@ -411,13 +407,14 @@ void Reaction::setEquation(const std::string& equation, const Kinetics* kin)
"Collision efficiencies need to specify single species", equation);
}
third_body = effs.begin()->first;
m_explicit_3rd = true;
} else if (input.hasKey("efficiencies") || input.hasKey("default-efficiency")) {
m_third_body.reset(new ThirdBody(third_body));
m_third_body->explicit_3rd = true;
} else if (input.hasKey("default-efficiency")) {
// insufficient disambiguation of third bodies
throw InputFileError("Reaction::setEquation", input,
"Detected ambiguous third body colliders in reaction '{}'\n"
"Third-body definition requires specification of efficiencies "
"as well as default efficiency", equation);
"Third-body definition requires specification of efficiencies",
equation);
} else if (ba::starts_with(rate_type, "three-body")) {
// no disambiguation of third bodies
throw InputFileError("Reaction::setEquation", input,
@@ -761,7 +758,13 @@ void ThirdBody::setEfficiencies(const AnyMap& node)
void ThirdBody::setParameters(const AnyMap& node)
{
if (node.hasKey("default-efficiency")) {
default_efficiency = node["default-efficiency"].asDouble();
double value = node["default-efficiency"].asDouble();
if (m_name != "M" && value != 0.) {
throw InputFileError("ThirdBody::setParameters", node["default-efficiency"],
"Invalid default efficiency for explicit collider {};\n"
"value is optional and/or needs to be zero", m_name);
}
default_efficiency = value;
}
if (node.hasKey("efficiencies")) {
efficiencies = node["efficiencies"].asMap<double>();
@@ -769,19 +772,19 @@ void ThirdBody::setParameters(const AnyMap& node)
if (m_name != "M"
&& (efficiencies.size() != 1 || efficiencies.begin()->first != m_name))
{
throw CanteraError("Reaction::setEquation",
throw InputFileError("ThirdBody::setParameters", node,
"Detected incompatible third body colliders definitions");
}
}
void ThirdBody::getParameters(AnyMap& node, bool explicit_3rd) const
void ThirdBody::getParameters(AnyMap& node) const
{
if (m_name == "M" || explicit_3rd) {
if (efficiencies.size()) {
node["efficiencies"] = efficiencies;
node["efficiencies"].setFlowStyle();
}
if (default_efficiency != 1.0) {
if (default_efficiency != 1.0 && !explicit_3rd) {
node["default-efficiency"] = default_efficiency;
}
}