From 334a4962678b93d06c6732baa8930f265cd1cbeb Mon Sep 17 00:00:00 2001 From: Ingmar Schoegl Date: Sun, 3 Nov 2019 21:53:58 -0600 Subject: [PATCH] [YAML] read exact Troe/SRI parameters --- src/kinetics/Reaction.cpp | 16 +++++++++++----- 1 file changed, 11 insertions(+), 5 deletions(-) diff --git a/src/kinetics/Reaction.cpp b/src/kinetics/Reaction.cpp index 309e47016..725ad40e5 100644 --- a/src/kinetics/Reaction.cpp +++ b/src/kinetics/Reaction.cpp @@ -390,19 +390,25 @@ void readFalloff(FalloffReaction& R, const AnyMap& node) vector_fp params{ f["A"].asDouble(), f["T3"].asDouble(), - f["T1"].asDouble(), - f.getDouble("T2", 0.0) + f["T1"].asDouble() }; + if (f.hasKey("T2")) { + params.push_back(f["T2"].asDouble()); + } R.falloff = newFalloff("Troe", params); } else if (node.hasKey("SRI")) { auto& f = node["SRI"].as(); vector_fp params{ f["A"].asDouble(), f["B"].asDouble(), - f["C"].asDouble(), - f.getDouble("D", 1.0), - f.getDouble("E", 0.0) + f["C"].asDouble() }; + 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); } else { R.falloff = newFalloff("Lindemann", {});