From a6038b32f6a955d575cbe68431670e9e2c87d4fe Mon Sep 17 00:00:00 2001
From: Ray Speth <speth@mit.edu>
Date: Wed, 29 Apr 2015 22:48:44 -0400
Subject: [PATCH] [Python] Add functions for constructing falloff / chemact
 reactions

---
 interfaces/cython/cantera/_cantera.pxd        |  2 +
 interfaces/cython/cantera/reaction.pyx        | 67 ++++++++++++++++---
 .../cython/cantera/test/test_kinetics.py      | 18 +++++
 3 files changed, 76 insertions(+), 11 deletions(-)

diff --git a/interfaces/cython/cantera/_cantera.pxd b/interfaces/cython/cantera/_cantera.pxd
index 06229dcef..220a9cf9e 100644
--- a/interfaces/cython/cantera/_cantera.pxd
+++ b/interfaces/cython/cantera/_cantera.pxd
@@ -288,6 +288,8 @@ cdef extern from "cantera/kinetics/Reaction.h" namespace "Cantera":
         cbool is_sticking_coefficient
         string sticking_species
 
+cdef extern from "cantera/kinetics/FalloffFactory.h" namespace "Cantera":
+    cdef shared_ptr[CxxFalloff] CxxNewFalloff "Cantera::newFalloff" (int, vector[double]) except +
 
 cdef extern from "cantera/kinetics/Kinetics.h" namespace "Cantera":
     cdef cppclass CxxKinetics "Cantera::Kinetics":
diff --git a/interfaces/cython/cantera/reaction.pyx b/interfaces/cython/cantera/reaction.pyx
index 9e1953595..618ec5c41 100644
--- a/interfaces/cython/cantera/reaction.pyx
+++ b/interfaces/cython/cantera/reaction.pyx
@@ -210,10 +210,17 @@ cdef class ThirdBodyReaction(ElementaryReaction):
 
 
 cdef class Falloff:
-    def __cinit__(self, init=True):
-        if init:
-            self._falloff.reset(new CxxFalloff())
-            self.falloff = self._falloff.get()
+    falloff_type = SIMPLE_FALLOFF
+
+    def __cinit__(self, params=(), init=True):
+        if not init:
+            return
+
+        cdef vector[double] c
+        for p in params:
+            c.push_back(p)
+        self._falloff = CxxNewFalloff(self.falloff_type, c)
+        self.falloff = self._falloff.get()
 
     property type:
         def __get__(self):
@@ -244,8 +251,25 @@ cdef class Falloff:
         return self.falloff.F(Pr, &work[0])
 
 
+cdef class TroeFalloff(Falloff):
+    falloff_type = TROE_FALLOFF
+
+
+cdef class SriFalloff(Falloff):
+    falloff_type = SRI_FALLOFF
+
+
 cdef wrapFalloff(shared_ptr[CxxFalloff] falloff):
-    f = Falloff(init=False)
+    cdef int falloff_type = falloff.get().getType()
+    if falloff_type == SIMPLE_FALLOFF:
+        f = Falloff(init=False)
+    elif falloff_type == TROE_FALLOFF:
+        f = TroeFalloff(init=False)
+    elif falloff_type == SRI_FALLOFF:
+        f = SriFalloff(init=False)
+    else:
+        warnings.warn('Unknown falloff type: {0}'.format(falloff_type))
+        f = Falloff(init=False)
     f._falloff = falloff
     f.falloff = f._falloff.get()
     return f
@@ -254,20 +278,41 @@ cdef wrapFalloff(shared_ptr[CxxFalloff] falloff):
 cdef class FalloffReaction(Reaction):
     reaction_type = FALLOFF_RXN
 
+    cdef CxxFalloffReaction* frxn(self):
+        return <CxxFalloffReaction*>self.reaction
+
     property low_rate:
         def __get__(self):
-            cdef CxxFalloffReaction* r = <CxxFalloffReaction*>self.reaction
-            return wrapArrhenius(&(r.low_rate), self)
+            return wrapArrhenius(&(self.frxn().low_rate), self)
+        def __set__(self, Arrhenius rate):
+            self.frxn().low_rate = deref(rate.rate)
 
     property high_rate:
         def __get__(self):
-            cdef CxxFalloffReaction* r = <CxxFalloffReaction*>self.reaction
-            return wrapArrhenius(&(r.high_rate), self)
+            return wrapArrhenius(&(self.frxn().high_rate), self)
+        def __set__(self, Arrhenius rate):
+            self.frxn().high_rate = deref(rate.rate)
 
     property falloff:
         def __get__(self):
-            cdef CxxFalloffReaction* r = <CxxFalloffReaction*>self.reaction
-            return wrapFalloff(r.falloff)
+            return wrapFalloff(self.frxn().falloff)
+        def __set__(self, Falloff f):
+            self.frxn().falloff = f._falloff
+
+    property efficiencies:
+        def __get__(self):
+            return comp_map_to_dict(self.frxn().third_body.efficiencies)
+        def __set__(self, eff):
+            self.frxn().third_body.efficiencies = comp_map(eff)
+
+    property default_efficiency:
+        def __get__(self):
+            return self.frxn().third_body.default_efficiency
+        def __set__(self, default_eff):
+            self.frxn().third_body.default_efficiency = default_eff
+
+    def efficiency(self, species):
+        return self.frxn().third_body.efficiency(stringify(species))
 
 
 cdef class ChemicallyActivatedReaction(FalloffReaction):
diff --git a/interfaces/cython/cantera/test/test_kinetics.py b/interfaces/cython/cantera/test/test_kinetics.py
index c3274ee78..6cb69d6ab 100644
--- a/interfaces/cython/cantera/test/test_kinetics.py
+++ b/interfaces/cython/cantera/test/test_kinetics.py
@@ -674,3 +674,21 @@ class TestReaction(utilities.CanteraTest):
                         self.gas.forward_rate_constants[1])
         self.assertNear(gas2.net_rates_of_progress[0],
                         self.gas.net_rates_of_progress[1])
+
+    def test_falloff(self):
+        r = ct.FalloffReaction()
+        r.reactants = {'OH':2}
+        r.products = {'H2O2':1}
+        r.high_rate = ct.Arrhenius(7.4e10, -0.37, 0.0)
+        r.low_rate = ct.Arrhenius(2.3e12, -0.9, -1700*1000*4.184)
+        r.falloff = ct.TroeFalloff((0.7346, 94, 1756, 5182))
+        r.efficiencies = {'AR':0.7, 'H2':2.0, 'H2O':6.0}
+
+        gas2 = ct.Solution(thermo='IdealGas', kinetics='GasKinetics',
+                           species=self.species, reactions=[r])
+        gas2.TPX = self.gas.TPX
+
+        self.assertNear(gas2.forward_rate_constants[0],
+                        self.gas.forward_rate_constants[20])
+        self.assertNear(gas2.net_rates_of_progress[0],
+                        self.gas.net_rates_of_progress[20])