From d0c62ada841a3a11dc72819d082b4cdfd0dee647 Mon Sep 17 00:00:00 2001
From: Ray Speth <speth@mit.edu>
Date: Mon, 22 Jun 2015 11:56:56 -0400
Subject: [PATCH] [Kinetics] Fix handling of integral, explicit reaction orders

If any of the reaction orders differ from the corresponding stoichiometric
coefficients, the reaction needs to be handled as the general case, instead of
just when the orders are non-integral.
---
 include/cantera/kinetics/StoichManager.h       |  2 +-
 .../cython/cantera/test/test_kinetics.py       |  7 +++++--
 test/data/explicit-forward-order.inp           |  6 ++++++
 test/data/explicit-forward-order.xml           | 18 +++++++++++++++++-
 4 files changed, 29 insertions(+), 4 deletions(-)

diff --git a/include/cantera/kinetics/StoichManager.h b/include/cantera/kinetics/StoichManager.h
index bd9cb0850..34f20afd7 100644
--- a/include/cantera/kinetics/StoichManager.h
+++ b/include/cantera/kinetics/StoichManager.h
@@ -771,7 +771,7 @@ public:
         }
         bool frac = false;
         for (size_t n = 0; n < stoich.size(); n++) {
-            if (fmod(stoich[n], 1.0) || fmod(order[n], 1.0)) {
+            if (fmod(stoich[n], 1.0) || stoich[n] != order[n]) {
                 frac = true;
                 break;
             }
diff --git a/interfaces/cython/cantera/test/test_kinetics.py b/interfaces/cython/cantera/test/test_kinetics.py
index 2ba91fc98..15c752806 100644
--- a/interfaces/cython/cantera/test/test_kinetics.py
+++ b/interfaces/cython/cantera/test/test_kinetics.py
@@ -426,8 +426,8 @@ class ExplicitForwardOrderTest(utilities.CanteraTest):
     def test_irreversibility(self):
         # Reactions are irreversible
         Rr = self.gas.reverse_rate_constants
-        self.assertEqual(Rr[0], 0.0)
-        self.assertEqual(Rr[1], 0.0)
+        for i in range(3):
+            self.assertEqual(Rr[i], 0.0)
 
     def test_rateConstants(self):
         # species order: [H, AR, R1A, R1B, P1]
@@ -436,6 +436,7 @@ class ExplicitForwardOrderTest(utilities.CanteraTest):
         kf = self.gas.forward_rate_constants
         self.assertNear(Rf[0], kf[0] * C[2]**1.5 * C[3]**0.5)
         self.assertNear(Rf[1], kf[1] * C[0]**1.0 * C[4]**0.2)
+        self.assertNear(Rf[2], kf[2] * C[2]**3.0)
 
     def test_ratio1(self):
         rop1 = self.gas.forward_rates_of_progress
@@ -445,6 +446,7 @@ class ExplicitForwardOrderTest(utilities.CanteraTest):
         ratio = rop2/rop1
         self.assertNear(ratio[0], 2**1.5) # order of R1A is 1.5
         self.assertNear(ratio[1], 2**1.0) # order of H is 1.0
+        self.assertNear(ratio[2], 2**3) # order of R1A is 3
 
     def test_ratio2(self):
         rop1 = self.gas.forward_rates_of_progress
@@ -454,6 +456,7 @@ class ExplicitForwardOrderTest(utilities.CanteraTest):
         ratio = rop2/rop1
         self.assertNear(ratio[0], 2**0.5) # order of R1B is 0.5
         self.assertNear(ratio[1], 2**0.2) # order of P1 is 1.0
+        self.assertNear(ratio[2], 2**0.0) # order of R1B is 0
 
 
 class TestSofcKinetics(utilities.CanteraTest):
diff --git a/test/data/explicit-forward-order.inp b/test/data/explicit-forward-order.inp
index 0c0915fb1..345af1d9e 100644
--- a/test/data/explicit-forward-order.inp
+++ b/test/data/explicit-forward-order.inp
@@ -13,8 +13,14 @@ REACTIONS
 R1A+R1B=>H+P1              1e12  0.0   20000.0
   FORD / R1A 1.5 /
   FORD / R1B 0.5 /
+  DUPLICATE
 
 H+P1=>R1A+R1B             5e13 -2.0 5000.0
   FORD / P1 0.2 /
 
+R1A+R1B=>H+P1              1e12  0.0   20000.0
+  FORD / R1A 3.0 /
+  FORD / R1B 0.0 /
+  DUPLICATE
+
 END
diff --git a/test/data/explicit-forward-order.xml b/test/data/explicit-forward-order.xml
index 549a43706..7632526a1 100644
--- a/test/data/explicit-forward-order.xml
+++ b/test/data/explicit-forward-order.xml
@@ -108,7 +108,7 @@
   <reactionData id="reaction_data">
 
     <!-- reaction 0001    -->
-    <reaction reversible="no" id="0001">
+    <reaction duplicate="yes" reversible="no" id="0001">
       <equation>R1A + R1B =] H + P1</equation>
       <order species="R1B">0.5</order>
       <order species="R1A">1.5</order>
@@ -138,5 +138,21 @@
       <reactants>H:1.0 P1:1</reactants>
       <products>R1B:1 R1A:1.0</products>
     </reaction>
+
+    <!-- reaction 0003    -->
+    <reaction duplicate="yes" reversible="no" id="0003">
+      <equation>R1A + R1B =] H + P1</equation>
+      <order species="R1B">0.0</order>
+      <order species="R1A">3.0</order>
+      <rateCoeff>
+        <Arrhenius>
+           <A>1.000000E+06</A>
+           <b>0.0</b>
+           <E units="cal/mol">20000.000000</E>
+        </Arrhenius>
+      </rateCoeff>
+      <reactants>R1B:1 R1A:1.0</reactants>
+      <products>H:1.0 P1:1</products>
+    </reaction>
   </reactionData>
 </ctml>