From 6458b0c50d199f53f3d21db627526bc0d1311e7f Mon Sep 17 00:00:00 2001
From: Ray Speth <speth@mit.edu>
Date: Thu, 30 Apr 2015 19:23:44 -0400
Subject: [PATCH] [Python] Enable direct construction of PlogReaction

---
 interfaces/cython/cantera/_cantera.pxd        | 16 ++++++++++++
 interfaces/cython/cantera/reaction.pyx        | 12 +++++++++
 .../cython/cantera/test/test_kinetics.py      | 26 +++++++++++++++++++
 3 files changed, 54 insertions(+)

diff --git a/interfaces/cython/cantera/_cantera.pxd b/interfaces/cython/cantera/_cantera.pxd
index 220a9cf9e..4b52c8206 100644
--- a/interfaces/cython/cantera/_cantera.pxd
+++ b/interfaces/cython/cantera/_cantera.pxd
@@ -10,6 +10,21 @@ cimport numpy as np
 
 ctypedef stdmap[string,double] Composition
 
+cdef extern from "<map>" namespace "std":
+    cdef cppclass multimap[T, U]:
+        cppclass iterator:
+            pair[T, U]& operator*() nogil
+            iterator operator++() nogil
+            iterator operator--() nogil
+            bint operator==(iterator) nogil
+            bint operator!=(iterator) nogil
+        multimap() nogil except +
+        U& operator[](T&) nogil
+        iterator begin() nogil
+        iterator end() nogil
+        pair[iterator, bint] insert(pair[T, U]) nogil
+        iterator find(T&) nogil
+
 cdef extern from "cantera/base/xml.h" namespace "Cantera":
     cdef cppclass XML_Node:
         XML_Node* findByName(string)
@@ -261,6 +276,7 @@ cdef extern from "cantera/kinetics/Reaction.h" namespace "Cantera":
         CxxChemicallyActivatedReaction()
 
     cdef cppclass CxxPlog "Cantera::Plog":
+        CxxPlog(multimap[double,CxxArrhenius])
         vector[pair[double,CxxArrhenius]] rates()
 
     cdef cppclass CxxPlogReaction "Cantera::PlogReaction" (CxxReaction):
diff --git a/interfaces/cython/cantera/reaction.pyx b/interfaces/cython/cantera/reaction.pyx
index 618ec5c41..93674f3ea 100644
--- a/interfaces/cython/cantera/reaction.pyx
+++ b/interfaces/cython/cantera/reaction.pyx
@@ -332,6 +332,18 @@ cdef class PlogReaction(Reaction):
                 rates.append((p_rate.first,copyArrhenius(&p_rate.second)))
             return rates
 
+        def __set__(self, rates):
+            cdef multimap[double,CxxArrhenius] ratemap
+            cdef Arrhenius rate
+            cdef pair[double,CxxArrhenius] item
+            for p,rate in rates:
+                item.first = p
+                item.second = deref(rate.rate)
+                ratemap.insert(item)
+
+            cdef CxxPlogReaction* r = <CxxPlogReaction*>self.reaction
+            r.rate = CxxPlog(ratemap)
+
 
 cdef class ChebyshevReaction(Reaction):
     reaction_type = CHEBYSHEV_RXN
diff --git a/interfaces/cython/cantera/test/test_kinetics.py b/interfaces/cython/cantera/test/test_kinetics.py
index 6cb69d6ab..f904e43c7 100644
--- a/interfaces/cython/cantera/test/test_kinetics.py
+++ b/interfaces/cython/cantera/test/test_kinetics.py
@@ -692,3 +692,29 @@ class TestReaction(utilities.CanteraTest):
                         self.gas.forward_rate_constants[20])
         self.assertNear(gas2.net_rates_of_progress[0],
                         self.gas.net_rates_of_progress[20])
+
+    def test_plog(self):
+        gas1 = ct.Solution('pdep-test.cti')
+        species = ct.Species.listFromFile('pdep-test.cti')
+
+        r = ct.PlogReaction()
+        r.reactants = {'R1A':1, 'R1B':1}
+        r.products = {'P1':1, 'H':1}
+        r.rates = [
+            (0.01*ct.one_atm, ct.Arrhenius(1.2124e13, -0.5779, 10872.7*4184)),
+            (1.0*ct.one_atm, ct.Arrhenius(4.9108e28, -4.8507, 24772.8*4184)),
+            (10.0*ct.one_atm, ct.Arrhenius(1.2866e44, -9.0246, 39796.5*4184)),
+            (100.0*ct.one_atm, ct.Arrhenius(5.9632e53, -11.529, 52599.6*4184))
+        ]
+
+        gas2 = ct.Solution(thermo='IdealGas', kinetics='GasKinetics',
+                           species=species, reactions=[r])
+
+        gas2.X = gas1.X = 'R1A:0.3, R1B:0.6, P1:0.1'
+
+        for P in [0.001, 0.01, 0.2, 1.0, 1.1, 9.0, 10.0, 99.0, 103.0]:
+            gas1.TP = gas2.TP = 900, P * ct.one_atm
+            self.assertNear(gas2.forward_rate_constants[0],
+                            gas1.forward_rate_constants[0])
+            self.assertNear(gas2.net_rates_of_progress[0],
+                            gas1.net_rates_of_progress[0])