From e3022a8057d97f6feba8a8b2d8f6c9f434d7cfa4 Mon Sep 17 00:00:00 2001
From: Ray Speth <speth@mit.edu>
Date: Sat, 15 Nov 2014 00:47:13 +0000
Subject: [PATCH] [Kinetics] Check Reaction objects for orders on reversible
 reactions

---
 src/kinetics/Kinetics.cpp             |  9 +++++++++
 test/kinetics/kineticsFromScratch.cpp | 13 +++++++++++++
 2 files changed, 22 insertions(+)

diff --git a/src/kinetics/Kinetics.cpp b/src/kinetics/Kinetics.cpp
index bff58de0e..25ca45667 100644
--- a/src/kinetics/Kinetics.cpp
+++ b/src/kinetics/Kinetics.cpp
@@ -653,6 +653,15 @@ void Kinetics::addReaction(shared_ptr<Reaction> r)
 {
     r->validateRateConstant();
 
+    // If reaction orders are specified, then this reaction does not follow
+    // mass-action kinetics, and is not an elementary reaction. So check that it
+    // is not reversible, since computing the reverse rate from thermochemistry
+    // only works for elementary reactions.
+    if (r->reversible && !r->orders.empty()) {
+        throw CanteraError("Kinetics::addReaction", "Reaction orders may only "
+            "be given for irreversible reactions");
+    }
+
     // Check for undeclared species
     for (Composition::const_iterator iter = r->reactants.begin();
          iter != r->reactants.end();
diff --git a/test/kinetics/kineticsFromScratch.cpp b/test/kinetics/kineticsFromScratch.cpp
index 9f9cc285d..ceacc2078 100644
--- a/test/kinetics/kineticsFromScratch.cpp
+++ b/test/kinetics/kineticsFromScratch.cpp
@@ -249,6 +249,19 @@ TEST_F(KineticsFromScratch, allow_negative_A)
     ASSERT_EQ((size_t) 1, kin.nReactions());
 }
 
+TEST_F(KineticsFromScratch, invalid_reversible_with_orders)
+{
+    Composition reac = parseCompString("O:1 H2:1");
+    Composition prod = parseCompString("H:1 OH:1");
+    Arrhenius rate(3.87e1, 2.7, 6260.0 / GasConst_cal_mol_K);
+    shared_ptr<ElementaryReaction> R(new ElementaryReaction(reac, prod, rate));
+    R->orders["H2"] = 0.5;
+
+    ASSERT_THROW(kin.addReaction(R), CanteraError);
+    ASSERT_EQ(0, kin.nReactions());
+}
+
+
 class InterfaceKineticsFromScratch : public testing::Test
 {
 public: