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This commit is contained in:
Dave Goodwin 2007-05-22 20:16:47 +00:00
parent 778347d6dc
commit dafd2ad411
11 changed files with 124 additions and 34 deletions
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12
Cantera/clib/src/ct.cpp
View file

@ -746,6 +746,18 @@ extern "C" {
return kin(n)->nReactions();
}
int DLL_EXPORT kin_nPhases(int n) {
return kin(n)->nPhases();
}
int DLL_EXPORT kin_phaseIndex(int n, char* ph) {
return kin(n)->phaseIndex(string(ph));
}
int DLL_EXPORT kin_reactionPhaseIndex(int n) {
return kin(n)->reactionPhaseIndex();
}
double DLL_EXPORT kin_reactantStoichCoeff(int n, int k, int i) {
return kin(n)->reactantStoichCoeff(k,i);
}

3
Cantera/clib/src/ct.h
View file

@ -100,6 +100,9 @@ extern "C" {
char* default_phase);
int DLL_IMPORT kin_nSpecies(int n);
int DLL_IMPORT kin_nReactions(int n);
int DLL_IMPORT kin_nPhases(int n);
int DLL_IMPORT kin_phaseIndex(int n, char* ph);
int DLL_IMPORT kin_reactionPhaseIndex(int n);
double DLL_IMPORT kin_reactantStoichCoeff(int n, int i, int k);
double DLL_IMPORT kin_productStoichCoeff(int n, int i, int k);
int DLL_IMPORT kin_reactionType(int n, int i);

12
Cantera/cxx/demos/demos.cpp
View file

@ -6,6 +6,7 @@
#define CXX_DEMO
#include "rankine.cpp"
#include "flamespeed.cpp"
#include "hydrogen_flamespeed.cpp"
#include "kinetics1.cpp"
#include <time.h>
@ -13,16 +14,17 @@
typedef int (*exfun)(int, void*);
// array of demo functions
exfun fex[] = {kinetics1, openRankine, flamespeed};
exfun fex[] = {kinetics1, openRankine, flamespeed, h2_flamespeed};
string demostr[] = {"zero-D kinetics ",
"open Rankine cycle ",
"flamespeed "};
"CH4 flamespeed ",
"H2 flamespeed "};
int np[] = {0, 0, 1};
double p[] = {0, 0, 0.9};
int np[] = {0, 0, 1, 1};
double p[] = {0, 0, 0.9, 0.9};
#define NDEMOS 3
#define NDEMOS 4
int mainmenu() {
int i, idemo;

21
Cantera/cxx/demos/flamespeed.cpp
View file

@ -98,8 +98,10 @@ int flamespeed(int np, void* p) {
// specify the objects to use to compute kinetic rates and
// transport properties
Transport* tr = newTransportMgr("Mix", &gas);
flow.setTransport(*tr);
Transport* trmix = newTransportMgr("Mix", &gas);
Transport* trmulti = newTransportMgr("Multi", &gas);
flow.setTransport(*trmix);
flow.setKinetics(gas);
flow.setPressure(pressure);
@ -192,7 +194,22 @@ int flamespeed(int np, void* p) {
refine_grid = true;
flow.solveEnergyEqn();
flame.solve(loglevel,refine_grid);
cout << "Flame speed with mixture-averaged transport: " <<
flame.value(flowdomain,flow.componentIndex("u"),0) << " m/s" << endl;
// now switch to multicomponent transport
flow.setTransport(*trmulti);
flame.solve(loglevel, refine_grid);
cout << "Flame speed with multicomponent transport: " <<
flame.value(flowdomain,flow.componentIndex("u"),0) << " m/s" << endl;
// now enable Soret diffusion
flow.enableSoret(true);
flame.solve(loglevel, refine_grid);
cout << "Flame speed with multicomponent transport + Soret: " <<
flame.value(flowdomain,flow.componentIndex("u"),0) << " m/s" << endl;
//
int np=flow.nPoints();
vector<doublereal> zvec,Tvec,COvec,CO2vec,Uvec;

15
Cantera/python/Cantera/Kinetics.py
View file

@ -28,7 +28,7 @@ class Kinetics:
the specification of the parameters.
"""
np = len(phases)
self._np = np
#self._np = np
self._sp = []
self._phnum = {}
@ -54,9 +54,10 @@ class Kinetics:
self.ckin = _cantera.KineticsFromXML(xml_phase,
p0, p1, p2, p3, p4)
self._np = self.nPhases()
for nn in range(self._np):
p = phases[nn] # self.phase(nn)
p = self.phase(nn)
self._phnum[p.thermophase()] = nn
self._end.append(self._end[-1]+p.nSpecies())
for k in range(p.nSpecies()):
@ -101,6 +102,14 @@ class Kinetics:
"""The starting location of phase n in production rate arrays."""
return _cantera.kin_start(self.ckin, n)
def nPhases(self):
"""Number of phases."""
return _cantera.kin_nPhases(self.ckin)
def reactionPhaseIndex(self):
"""The phase in which the reactions take place."""
return _cantera.kin_reactionPhaseIndex(self)
def phase(self, n):
"""Return an object representing the nth phase."""
return ThermoPhase(index = _cantera.kin_phase(self.ckin, n))

22
Cantera/python/src/ctkinetics_methods.cpp
View file

@ -57,6 +57,28 @@ kin_nrxns(PyObject *self, PyObject *args) {
return Py_BuildValue("i",kin_nReactions(kin));
}
static PyObject*
kin_nPhases(PyObject *self, PyObject *args) {
int kin;
if (!PyArg_ParseTuple(args, "i:kin_nPhases", &kin)) return NULL;
return Py_BuildValue("i",kin_nPhases(kin));
}
static PyObject*
kin_phaseIndex(PyObject *self, PyObject *args) {
int kin;
char* ph;
if (!PyArg_ParseTuple(args, "is:kin_phaseIndex", &kin, &ph)) return NULL;
return Py_BuildValue("i",kin_phaseIndex(kin, ph));
}
static PyObject*
kin_reactionPhaseIndex(PyObject *self, PyObject *args) {
int kin;
if (!PyArg_ParseTuple(args, "i:kin_reactionPhaseIndex", &kin)) return NULL;
return Py_BuildValue("i",kin_reactionPhaseIndex(kin));
}
static PyObject*
kin_isrev(PyObject *self, PyObject *args) {
int kin, i;

3
Cantera/python/src/methods.h
View file

@ -57,6 +57,9 @@ static PyMethodDef ct_methods[] = {
{"kin_delete", kin_delete, METH_VARARGS},
{"kin_nspecies", kin_nspecies, METH_VARARGS},
{"kin_nreactions", kin_nrxns, METH_VARARGS},
{"kin_nPhases", kin_nPhases, METH_VARARGS},
{"kin_phaseIndex", kin_phaseIndex, METH_VARARGS},
{"kin_reactionPhaseIndex", kin_reactionPhaseIndex, METH_VARARGS},
{"kin_isreversible", kin_isrev, METH_VARARGS},
{"kin_rstoichcoeff", kin_rstoichcoeff, METH_VARARGS},
{"kin_pstoichcoeff", kin_pstoichcoeff, METH_VARARGS},

15
Cantera/src/kinetics/InterfaceKinetics.cpp
View file

@ -194,7 +194,7 @@ namespace Cantera {
nsp = thermo(n).nSpecies();
for (k = 0; k < nsp; k++) {
delta = Faraday * m_phi[n] * thermo(n).charge(k);
cout << thermo(n).speciesName(k) << " " << (delta+dmu[ik])/rt << " " << dmu[ik]/rt << endl;
//cout << thermo(n).speciesName(k) << " " << (delta+dmu[ik])/rt << " " << dmu[ik]/rt << endl;
dmu[ik] += delta;
ik++;
}
@ -336,8 +336,15 @@ namespace Cantera {
ea = GasConstant * m_E[i];
if (eamod + ea < 0.0) {
writelog("Warning: act energy mod too large!\n");
eamod = -ea;
writelog(" Delta phi = "+fp2str(m_rwork[irxn]/Faraday)+"\n");
writelog(" Delta Ea = "+fp2str(eamod)+"\n");
writelog(" Ea = "+fp2str(ea)+"\n");
for (n = 0; n < np; n++) {
writelog("Phase "+int2str(n)+": phi = "
+fp2str(m_phi[n])+"\n");
}
}
//eamod = -ea;
kf[irxn] *= exp(-eamod*rrt);
}
}
@ -463,6 +470,10 @@ namespace Cantera {
for (n = 0; n < np; n++) {
thermo(n).getChemPotentials(DATA_PTR(m_grt) + m_start[n]);
}
//for (n = 0; n < m_grt.size(); n++) {
// cout << n << "G_RT = " << m_grt[n] << endl;
//}
/*
* Use the stoichiometric manager to find deltaG for each
* reaction.

42
Cantera/src/kinetics/importKinetics.cpp
View file

@ -263,28 +263,28 @@ public:
}
/*
* Check to see if reactant reaction orders have been specified.
* Check to see if reaction orders have been specified.
*/
if (rp == 1 && rxn.hasChild("order")) {
vector<XML_Node*> ord;
rxn.getChildren("order",ord);
int norder = static_cast<int>(ord.size());
int loc;
doublereal forder;
for (int nn = 0; nn < norder; nn++) {
const XML_Node& oo = *ord[nn];
string sp = oo["species"];
loc = speciesMap[sp];
if (loc == 0)
throw CanteraError("getReagents",
"reaction order specified for non-reactant: "
+sp);
forder = fpValue(oo());
if (forder < 0.0) {
throw CanteraError("getReagents",
"reaction order must be non-negative");
}
// replace the forward stoichiometric coefficient
vector<XML_Node*> ord;
rxn.getChildren("order",ord);
int norder = static_cast<int>(ord.size());
int loc;
doublereal forder;
for (int nn = 0; nn < norder; nn++) {
const XML_Node& oo = *ord[nn];
string sp = oo["species"];
loc = speciesMap[sp];
if (loc == 0)
throw CanteraError("getReagents",
"reaction order specified for non-reactantt: "
+sp);
forder = fpValue(oo());
if (forder < 0.0) {
throw CanteraError("getReagents",
"reaction order must be non-negative");
}
// replace the stoichiometric coefficient
// stored above in 'order' with the specified
// reaction order
order[loc-1] = forder;
@ -655,7 +655,7 @@ public:
* Get the products. We store the id of products in rdata.products
*/
ok = ok && getReagents(r, kin, -1, default_phase, rdata.products,
rdata.pstoich, dummy, rule);
rdata.pstoich, rdata.pstoich, rule);
// if there was a problem getting either the reactants or the products,
// then abort.

5
Cantera/src/oneD/StFlow.h
View file

@ -488,7 +488,10 @@ namespace Cantera {
class FreeFlame : public StFlow {
public:
FreeFlame(igthermo_t* ph = 0, int nsp = 1, int points = 1) :
StFlow(ph, nsp, points) { m_dovisc = false; }
StFlow(ph, nsp, points) {
m_dovisc = false;
setID("flame");
}
virtual ~FreeFlame() {}
virtual void eval(int j, doublereal* x, doublereal* r,
integer* mask, doublereal rdt);

8
data/inputs/h2o2.cti
View file

@ -15,6 +15,14 @@ ideal_gas(name = "ohmech",
initial_state = state(temperature = 300.0,
pressure = OneAtm) )
ideal_gas(name = "ohmech-multi",
elements = " O H Ar ",
species = """ H2 H O O2 OH H2O HO2 H2O2 AR """,
reactions = "all",
transport = "Multi",
initial_state = state(temperature = 300.0,
pressure = OneAtm) )
#-------------------------------------------------------------------------------