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[YAML] read exact Troe/SRI parameters

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This commit is contained in:
Ingmar Schoegl 2019-11-03 21:53:58 -06:00 • committed by Ray Speth
parent 456bc32f23
commit 334a496267
1 changed files with 11 additions and 5 deletions
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16
src/kinetics/Reaction.cpp
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@ -390,19 +390,25 @@ void readFalloff(FalloffReaction& R, const AnyMap& node)
vector_fp params{ vector_fp params{
f["A"].asDouble(), f["A"].asDouble(),
f["T3"].asDouble(), f["T3"].asDouble(),
f["T1"].asDouble(), f["T1"].asDouble()
f.getDouble("T2", 0.0)
}; };
if (f.hasKey("T2")) {
params.push_back(f["T2"].asDouble());
}
R.falloff = newFalloff("Troe", params); R.falloff = newFalloff("Troe", params);
} else if (node.hasKey("SRI")) { } else if (node.hasKey("SRI")) {
auto& f = node["SRI"].as<AnyMap>(); auto& f = node["SRI"].as<AnyMap>();
vector_fp params{ vector_fp params{
f["A"].asDouble(), f["A"].asDouble(),
f["B"].asDouble(), f["B"].asDouble(),
f["C"].asDouble(), f["C"].asDouble()
f.getDouble("D", 1.0),
f.getDouble("E", 0.0)
}; };
if (f.hasKey("D")) {
params.push_back(f["D"].asDouble());
}
if (f.hasKey("E")) {
params.push_back(f["E"].asDouble());
}
R.falloff = newFalloff("SRI", params); R.falloff = newFalloff("SRI", params);
} else { } else {
R.falloff = newFalloff("Lindemann", {}); R.falloff = newFalloff("Lindemann", {});