research/cantera
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions

[Kinetics] Use the name 'ThreeBodyReaction' consistently

Browse source
This commit is contained in:
Ray Speth 2015-05-11 16:35:46 -04:00
parent 946b7abfc5
commit ba9c9c768f
10 changed files with 33 additions and 33 deletions
Show stats Download patch file Download diff file Expand all files Collapse all files

2
doc/sphinx/cython/kinetics.rst
View file

@ -17,7 +17,7 @@ rate expression, indepenent of a specific `Kinetics` object.
.. autoclass:: ElementaryReaction(reactants='', products='')
:no-undoc-members:
.. autoclass:: ThirdBodyReaction(reactants='', products='')
.. autoclass:: ThreeBodyReaction(reactants='', products='')
:no-undoc-members:
.. autoclass:: FalloffReaction(reactants='', products='')

4
include/cantera/kinetics/GasKinetics.h
View file

@ -113,12 +113,12 @@ protected:
void addPlogReaction(ReactionData& r);
void addChebyshevReaction(ReactionData& r);
void addThreeBodyReaction(ThirdBodyReaction& r);
void addThreeBodyReaction(ThreeBodyReaction& r);
void addFalloffReaction(FalloffReaction& r);
void addPlogReaction(PlogReaction& r);
void addChebyshevReaction(ChebyshevReaction& r);
void modifyThreeBodyReaction(size_t i, ThirdBodyReaction& r);
void modifyThreeBodyReaction(size_t i, ThreeBodyReaction& r);
void modifyFalloffReaction(size_t i, FalloffReaction& r);
void modifyPlogReaction(size_t i, PlogReaction& r);
void modifyChebyshevReaction(size_t i, ChebyshevReaction& r);

6
include/cantera/kinetics/Reaction.h
View file

@ -107,11 +107,11 @@ public:
//! A reaction with a non-reacting third body "M" that acts to add or remove
//! energy from the reacting species
class ThirdBodyReaction : public ElementaryReaction
class ThreeBodyReaction : public ElementaryReaction
{
public:
ThirdBodyReaction();
ThirdBodyReaction(const Composition& reactants, const Composition& products,
ThreeBodyReaction();
ThreeBodyReaction(const Composition& reactants, const Composition& products,
const Arrhenius& rate, const ThirdBody& tbody);
virtual std::string reactantString() const;
virtual std::string productString() const;

4
interfaces/cython/cantera/_cantera.pxd
View file

@ -264,8 +264,8 @@ cdef extern from "cantera/kinetics/Reaction.h" namespace "Cantera":
Composition efficiencies
double default_efficiency
cdef cppclass CxxThirdBodyReaction "Cantera::ThirdBodyReaction" (CxxElementaryReaction):
CxxThirdBodyReaction()
cdef cppclass CxxThreeBodyReaction "Cantera::ThreeBodyReaction" (CxxElementaryReaction):
CxxThreeBodyReaction()
CxxThirdBody third_body
cdef cppclass CxxFalloff "Cantera::Falloff":

10
interfaces/cython/cantera/reaction.pyx
View file

@ -310,15 +310,15 @@ cdef class ElementaryReaction(Reaction):
r.allow_negative_pre_exponential_factor = allow
cdef class ThirdBodyReaction(ElementaryReaction):
cdef class ThreeBodyReaction(ElementaryReaction):
"""
A reaction with a non-reacting third body "M" that acts to add or remove
energy from the reacting species.
"""
reaction_type = THREE_BODY_RXN
cdef CxxThirdBodyReaction* tbr(self):
return <CxxThirdBodyReaction*>self.reaction
cdef CxxThreeBodyReaction* tbr(self):
return <CxxThreeBodyReaction*>self.reaction
property efficiencies:
"""
@ -690,7 +690,7 @@ cdef Reaction wrapReaction(shared_ptr[CxxReaction] reaction):
if reaction_type == ELEMENTARY_RXN:
R = ElementaryReaction(init=False)
elif reaction_type == THREE_BODY_RXN:
R = ThirdBodyReaction(init=False)
R = ThreeBodyReaction(init=False)
elif reaction_type == FALLOFF_RXN:
R = FalloffReaction(init=False)
elif reaction_type == CHEMACT_RXN:
@ -714,7 +714,7 @@ cdef CxxReaction* newReaction(int reaction_type):
if reaction_type == ELEMENTARY_RXN:
return new CxxElementaryReaction()
elif reaction_type == THREE_BODY_RXN:
return new CxxThirdBodyReaction()
return new CxxThreeBodyReaction()
elif reaction_type == FALLOFF_RXN:
return new CxxFalloffReaction()
elif reaction_type == CHEMACT_RXN:

8
interfaces/cython/cantera/test/test_kinetics.py
View file

@ -605,7 +605,7 @@ class TestReaction(utilities.CanteraTest):
r = ct.Reaction.fromCti('''three_body_reaction('2 O + M <=> O2 + M',
[1.200000e+11, -1.0, 0.0], efficiencies='AR:0.83 H2:2.4 H2O:15.4')''')
self.assertTrue(isinstance(r, ct.ThirdBodyReaction))
self.assertTrue(isinstance(r, ct.ThreeBodyReaction))
self.assertEqual(r.reactants['O'], 2)
self.assertEqual(r.products['O2'], 1)
self.assertEqual(r.efficiencies['H2O'], 15.4)
@ -617,7 +617,7 @@ class TestReaction(utilities.CanteraTest):
rxn_node = root.find('.//reaction[@id="0001"]')
r = ct.Reaction.fromXml(ET.tostring(rxn_node))
self.assertTrue(isinstance(r, ct.ThirdBodyReaction))
self.assertTrue(isinstance(r, ct.ThreeBodyReaction))
self.assertEqual(r.reactants['O'], 2)
self.assertEqual(r.products['O2'], 1)
self.assertEqual(r.efficiencies['H2O'], 15.4)
@ -673,8 +673,8 @@ class TestReaction(utilities.CanteraTest):
species=species, reactions=[r])
def test_thirdbody(self):
r = ct.ThirdBodyReaction()
def test_threebody(self):
r = ct.ThreeBodyReaction()
r.reactants = {'O':1, 'H':1}
r.products = {'OH':1}
r.rate = ct.Arrhenius(5e11, -1.0, 0.0)

8
src/kinetics/GasKinetics.cpp
View file

@ -280,7 +280,7 @@ bool GasKinetics::addReaction(shared_ptr<Reaction> r)
addElementaryReaction(dynamic_cast<ElementaryReaction&>(*r));
break;
case THREE_BODY_RXN:
addThreeBodyReaction(dynamic_cast<ThirdBodyReaction&>(*r));
addThreeBodyReaction(dynamic_cast<ThreeBodyReaction&>(*r));
break;
case FALLOFF_RXN:
case CHEMACT_RXN:
@ -380,7 +380,7 @@ void GasKinetics::addFalloffReaction(FalloffReaction& r)
++m_nfall;
}
void GasKinetics::addThreeBodyReaction(ThirdBodyReaction& r)
void GasKinetics::addThreeBodyReaction(ThreeBodyReaction& r)
{
m_rates.install(nReactions()-1, r.rate);
map<size_t, double> efficiencies;
@ -420,7 +420,7 @@ void GasKinetics::modifyReaction(size_t i, shared_ptr<Reaction> rNew)
modifyElementaryReaction(i, dynamic_cast<ElementaryReaction&>(*rNew));
break;
case THREE_BODY_RXN:
modifyThreeBodyReaction(i, dynamic_cast<ThirdBodyReaction&>(*rNew));
modifyThreeBodyReaction(i, dynamic_cast<ThreeBodyReaction&>(*rNew));
break;
case FALLOFF_RXN:
case CHEMACT_RXN:
@ -443,7 +443,7 @@ void GasKinetics::modifyReaction(size_t i, shared_ptr<Reaction> rNew)
m_pres += 0.1234;
}
void GasKinetics::modifyThreeBodyReaction(size_t i, ThirdBodyReaction& r)
void GasKinetics::modifyThreeBodyReaction(size_t i, ThreeBodyReaction& r)
{
m_rates.replace(i, r.rate);
}

4
src/kinetics/Kinetics.cpp
View file

@ -225,8 +225,8 @@ std::pair<size_t, size_t> Kinetics::checkDuplicates(bool throw_err) const
continue; // No overlap in third body efficiencies
}
} else if (R.reaction_type == THREE_BODY_RXN) {
ThirdBody& tb1 = dynamic_cast<ThirdBodyReaction&>(R).third_body;
ThirdBody& tb2 = dynamic_cast<ThirdBodyReaction&>(other).third_body;
ThirdBody& tb1 = dynamic_cast<ThreeBodyReaction&>(R).third_body;
ThirdBody& tb2 = dynamic_cast<ThreeBodyReaction&>(other).third_body;
bool thirdBodyOk = true;
for (size_t k = 0; k < nTotalSpecies(); k++) {
string s = kineticsSpeciesName(k);

14
src/kinetics/Reaction.cpp
View file

@ -133,12 +133,12 @@ ThirdBody::ThirdBody(double default_eff)
{
}
ThirdBodyReaction::ThirdBodyReaction()
ThreeBodyReaction::ThreeBodyReaction()
{
reaction_type = THREE_BODY_RXN;
}
ThirdBodyReaction::ThirdBodyReaction(const Composition& reactants_,
ThreeBodyReaction::ThreeBodyReaction(const Composition& reactants_,
const Composition& products_,
const Arrhenius& rate_,
const ThirdBody& tbody)
@ -148,11 +148,11 @@ ThirdBodyReaction::ThirdBodyReaction(const Composition& reactants_,
reaction_type = THREE_BODY_RXN;
}
std::string ThirdBodyReaction::reactantString() const {
std::string ThreeBodyReaction::reactantString() const {
return ElementaryReaction::reactantString() + " + M";
}
std::string ThirdBodyReaction::productString() const {
std::string ThreeBodyReaction::productString() const {
return ElementaryReaction::productString() + " + M";
}
@ -377,7 +377,7 @@ void setupElementaryReaction(ElementaryReaction& R, const XML_Node& rxn_node)
setupReaction(R, rxn_node);
}
void setupThirdBodyReaction(ThirdBodyReaction& R, const XML_Node& rxn_node)
void setupThreeBodyReaction(ThreeBodyReaction& R, const XML_Node& rxn_node)
{
readEfficiencies(R.third_body, rxn_node.child("rateCoeff"));
setupElementaryReaction(R, rxn_node);
@ -629,8 +629,8 @@ shared_ptr<Reaction> newReaction(const XML_Node& rxn_node)
return R;
} else if (type == "threebody" || type == "three_body") {
shared_ptr<ThirdBodyReaction> R(new ThirdBodyReaction());
setupThirdBodyReaction(*R, rxn_node);
shared_ptr<ThreeBodyReaction> R(new ThreeBodyReaction());
setupThreeBodyReaction(*R, rxn_node);
return R;
} else if (type == "falloff") {

6
test/kinetics/kineticsFromScratch.cpp
View file

@ -71,7 +71,7 @@ TEST_F(KineticsFromScratch, add_three_body_reaction)
Arrhenius rate(1.2e11, -1.0, 0.0);
ThirdBody tbody;
tbody.efficiencies = parseCompString("AR:0.83 H2:2.4 H2O:15.4");
shared_ptr<ThirdBodyReaction> R(new ThirdBodyReaction(reac, prod, rate, tbody));
shared_ptr<ThreeBodyReaction> R(new ThreeBodyReaction(reac, prod, rate, tbody));
kin.addReaction(R);
kin.finalize();
@ -85,7 +85,7 @@ TEST_F(KineticsFromScratch, undefined_third_body)
Arrhenius rate(1.2e11, -1.0, 0.0);
ThirdBody tbody;
tbody.efficiencies = parseCompString("H2:0.1 CO2:0.83");
shared_ptr<ThirdBodyReaction> R(new ThirdBodyReaction(reac, prod, rate, tbody));
shared_ptr<ThreeBodyReaction> R(new ThreeBodyReaction(reac, prod, rate, tbody));
ASSERT_THROW(kin.addReaction(R), CanteraError);
}
@ -97,7 +97,7 @@ TEST_F(KineticsFromScratch, skip_undefined_third_body)
Arrhenius rate(1.2e11, -1.0, 0.0);
ThirdBody tbody;
tbody.efficiencies = parseCompString("H2:0.1 CO2:0.83");
shared_ptr<ThirdBodyReaction> R(new ThirdBodyReaction(reac, prod, rate, tbody));
shared_ptr<ThreeBodyReaction> R(new ThreeBodyReaction(reac, prod, rate, tbody));
kin.skipUndeclaredThirdBodies(true);
kin.addReaction(R);