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[Kinetics] Fix issues in LinearBurkeRate implementation
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- getParams now casts type to colliderNode
- 'efficiency' can be optionally added to 'M', but added check that it =1 in this case
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@pjsingal @speth
pjsingal authored and speth committed Oct 23, 2024
1 parent 1da4805 commit 96ef357
Showing 1 changed file with 68 additions and 36 deletions.
104 changes: 68 additions & 36 deletions src/kinetics/LinearBurkeRate.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -72,24 +72,30 @@ void LinearBurkeRate::setParameters(const AnyMap& node, const UnitStack& rate_un
if (!colliders[0].hasKey("name")) {
throw InputFileError("LinearBurkeRate::setParameters", m_input,
"'colliders' key missing from reaction '{}'.",eqn);
} else if (!colliders[0].hasKey("efficiency") && !colliders[0].hasKey("eig0")) {
throw InputFileError("LinearBurkeRate::setParameters", m_input,
"Collider 'M' in reaction '{}' lacks an 'efficiency' or 'eig0' key.",
eqn);
} else if (colliders[0]["name"].as<string>() != "M") {
throw InputFileError("LinearBurkeRate::setParameters", m_input,
"The first collider defined in reaction '{}' must be 'M'.",eqn);
} else if (!colliders[0].hasKey("type")) {
throw InputFileError("LinearBurkeRate::setParameters", m_input,
"'type' key missing for 'M' from reaction '{}'. Must be either 'falloff'"
" (Troe format), 'pressure-dependent-Arrhenius', or 'Chebyshev'.",eqn);
} else if (colliders[0].hasKey("efficiency")) { //
if (colliders[0]["efficiency"]["A"] != 1 ||
colliders[0]["efficiency"]["b"] != 0 ||
colliders[0]["efficiency"]["Ea"] != 0) {
throw InputFileError("LinearBurkeRate::setParameters", m_input,
"It is not necessary to provide an 'efficiency' for 'M' in reaction "
"'{}', as it is always equal to 1, by definition. However, if it is "
"entered, then it must be: 'efficiency: {A: 1, b: 0, Ea: 0}'.", eqn);
}
}
if (colliders[0]["type"] == "pressure-dependent-Arrhenius") {
m_rateObj_M = PlogRate(colliders[0], rate_units);
m_dataObj_M = PlogData();
} else if (colliders[0]["type"] == "falloff" && colliders[0].hasKey("Troe")) {
m_rateObj_M = TroeRate(colliders[0], rate_units);
m_rateObj_M.setRateIndex(0);
TroeRate troeRateObj = TroeRate(colliders[0], rate_units);
troeRateObj.setRateIndex(0);
m_rateObj_M = troeRateObj;
m_dataObj_M = FalloffData();
} else if (colliders[0]["type"] == "Chebyshev") {
m_rateObj_M = ChebyshevRate(colliders[0], rate_units);
Expand All @@ -101,23 +107,22 @@ void LinearBurkeRate::setParameters(const AnyMap& node, const UnitStack& rate_un
" pressure-dependent-Arrhenius (PLOG), falloff (Troe form), or Chebyshev"
" format.", eqn);
}
string eig_eps_key;
if (colliders[0].hasKey("eig0") && !colliders[0].hasKey("efficiency")) {
eig_eps_key = "eig0";
} else if (colliders[0].hasKey("efficiency") && !colliders[0].hasKey("eig0")) {
eig_eps_key = "efficiency";
}
else{
throw InputFileError("LinearBurkeRate::setParameters", m_input,
"Collider 'M' in reaction '{}' cannot contain both 'efficiency' and 'eig0'."
" Any additional colliders must also make same choice as that of M.", eqn);
}
AnyMap params;
params["A"] = 1.0;
params["b"] = 0.0;
params["Ea"] = 0.0;
m_epsObj_M = ArrheniusRate(AnyValue(params), colliders[0].units(), eps_units);
m_colliderInfo["M"] = colliders[0];
string eig_eps_key;
// If using eig0 for all colliders, then it is mandatory to specify an eig0 value
// for the reference collider
if (colliders[0].hasKey("eig0")){
eig_eps_key = "eig0";
}
else {
eig_eps_key = "efficiency";
colliders[0][eig_eps_key] = params;
}
// Start at 1 because index 0 is for "M"
for (size_t i = 1; i < colliders.size(); i++){
if (!colliders[i].hasKey("name")) {
Expand All @@ -126,16 +131,41 @@ void LinearBurkeRate::setParameters(const AnyMap& node, const UnitStack& rate_un
" has no 'name' defined.", i, eqn);
}
auto nm = colliders[i]["name"].asString();
if (!colliders[i].hasKey("efficiency") && !colliders[0].hasKey("eig0")) {
throw InputFileError("LinearBurkeRate::setParameters", m_input,
"Collider '{}' in reaction '{}' lacks an 'efficiency' or 'eig0' key.",
nm, eqn);
if (eig_eps_key == "eig0"){ // 'M' has 'eig0'
if (!colliders[i].hasKey("eig0") && !colliders[i].hasKey("efficiency")){
throw InputFileError("LinearBurkeRate::setParameters", m_input,
"Collider '{}' in reaction '{}' lacks an 'eig0' key.",
nm, eqn);
} else if (!colliders[i].hasKey("eig0") && colliders[i].hasKey("efficiency")){
throw InputFileError("LinearBurkeRate::setParameters", m_input,
"Since 'M' has been explicitly given 'eig0', all other "
"colliders must receive 'eig0' as well. No mixing and matching "
"of 'eig0' and 'efficiency' is allowed.", eqn);
} else if (colliders[i].hasKey("eig0") && colliders[i].hasKey("efficiency")){
throw InputFileError("LinearBurkeRate::setParameters", m_input,
"Collider '{}' in reaction '{}' cannot contain both 'efficiency'"
" and 'eig0'. All additional colliders must also make the"
" same choice as that of 'M'.", nm, eqn);
}
}
if (!colliders[i].hasKey(eig_eps_key)) {
throw InputFileError("LinearBurkeRate::setParameters", m_input,
"All collision efficiencies in reaction '{}' must be defined uniformly"
" as either 'eig0' or 'efficiency'. No mixing and matching is allowed.",
eqn);
else { // 'M' has 'efficiency'
if (!colliders[i].hasKey("efficiency") && !colliders[i].hasKey("eig0")){
throw InputFileError("LinearBurkeRate::setParameters", m_input,
"Collider '{}' in reaction '{}' lacks an 'efficiency' key.",
nm, eqn);
} else if (!colliders[i].hasKey("efficiency") && colliders[i].hasKey("eig0")){
throw InputFileError("LinearBurkeRate::setParameters", m_input,
"Since 'M' has been (implicitly) given 'efficiency', all other "
"colliders must also receive an 'efficiency'. No mixing and matching "
"of 'efficiency' and 'eig0' is allowed.\nIf you wish to define all "
"colliders according to 'eig0' instead, then an 'eig0' value must "
"be explicitly provided for 'M' as well.", eqn);
} else if (colliders[i].hasKey("efficiency") && colliders[i].hasKey("eig0")){
throw InputFileError("LinearBurkeRate::setParameters", m_input,
"Collider '{}' in reaction '{}' cannot contain both 'eig0'"
" and 'efficiency'. All additional colliders must also make the"
" same choice as that of 'M'.", nm, eqn);
}
}
// Save data to m_colliderInfo, which will make it accessible by getParameters
m_colliderInfo[colliders[i]["name"].asString()] = colliders[i];
Expand All @@ -157,7 +187,7 @@ void LinearBurkeRate::setParameters(const AnyMap& node, const UnitStack& rate_un
}

epsObj_i = ArrheniusRate(AnyValue(params), colliders[i].units(), eps_units);
if(colliders_i.hasKey("type")) {
if(colliders[i].hasKey("type")) {
if (colliders[i]["type"] == "pressure-dependent-Arrhenius") {
m_rateObjs.push_back(PlogRate(colliders[i], rate_units));
m_dataObjs.push_back(PlogData());
Expand Down Expand Up @@ -249,8 +279,7 @@ double LinearBurkeRate::evalFromStruct(const LinearBurkeData& shared_data)
double eps_mix = 0.0; // mole-fraction-weighted overall eps value of the mixtures
for (size_t j = 0; j < m_colliderIndices.size(); j++) {
size_t i = m_colliderIndices[j];
eps_mix += shared_data.moleFractions[i] *
m_epsObjs1[j].evalRate(shared_data.logT, shared_data.recipT);
eps_mix += shared_data.moleFractions[i] * m_epsObjs1[j].evalRate(shared_data.logT, shared_data.recipT);
sigmaX_M -= shared_data.moleFractions[i];
}
// Add all M colliders to eps_mix in a single step
Expand Down Expand Up @@ -319,33 +348,36 @@ void LinearBurkeRate::getParameters(AnyMap& rateNode) const
if(collider.hasKey("type")) {
if(collider["type"] == "pressure-dependent-Arrhenius") {
colliderNode["name"] = name;
if (colliderNode.hasKey("eps")){ // only collider "M" will lack this
colliderNode["eps"] = collider["eps"];
if (colliderNode.hasKey("efficiency")){ // only collider "M" will lack this
colliderNode["efficiency"] = collider["efficiency"];
}
colliderNode["type"] == collider["type"];
colliderNode["rate-constants"] = collider["rate-constants"];
}
else if(collider["type"] == "falloff" && collider.hasKey("Troe")) {
colliderNode["name"] = name;
if (colliderNode.hasKey("eps")){
colliderNode["eps"] = collider["eps"];
if (colliderNode.hasKey("efficiency")){
colliderNode["efficiency"] = collider["efficiency"];
}
colliderNode["type"] == collider["type"];
colliderNode["low-P-rate-constant"] = collider["low-P-rate-constant"];
colliderNode["high-P-rate-constant"] = collider["high-P-rate-constant"];
colliderNode["Troe"] = collider["Troe"];
}
else if(collider["type"] == "Chebyshev") {
colliderNode["name"] = name;
if (colliderNode.hasKey("eps")){
colliderNode["eps"] = collider["eps"];
if (colliderNode.hasKey("efficiency")){
colliderNode["efficiency"] = collider["efficiency"];
}
colliderNode["type"] == collider["type"];
colliderNode["temperature-range"] = collider["temperature-range"];
colliderNode["pressure-range"] = collider["pressure-range"];
colliderNode["data"] = collider["data"];
}
}
else {
colliderNode["name"] = name;
colliderNode["eps"] = collider["eps"];
colliderNode["efficiency"] = collider["efficiency"];
}
topLevelList.push_back(std::move(colliderNode));
}
Expand Down

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