void kineticsmethods(int nlhs, mxArray* plhs[],
int nrhs, const mxArray* prhs[])
{
double vv = 0.0;
int job = getInt(prhs[2]);
int kin, irxn;
// construct a new instance
if (job == 0) {
checkNArgs(8, nrhs);
int root = getInt(prhs[1]);
int iph = getInt(prhs[3]);
int in1 = getInt(prhs[4]);
int in2 = getInt(prhs[5]);
int in3 = getInt(prhs[6]);
int in4 = getInt(prhs[7]);
vv = static_cast<int>(kin_newFromXML(root, iph, in1, in2, in3, in4));
plhs[0] = mxCreateNumericMatrix(1,1,mxDOUBLE_CLASS,mxREAL);
double* h = mxGetPr(plhs[0]);
*h = vv;
return;
} else if (job > 0) {
// methods
int isp = 1;
if (job < 5 || job > 6) {
checkNArgs(4,nrhs);
} else {
checkNArgs(5,nrhs);
isp = getInt(prhs[4]);
}
kin = getInt(prhs[1]);
irxn = getInt(prhs[3]);
// get scalar attributes
if (job < 10) {
switch (job) {
case 1:
vv = (double) kin_nReactions(kin);
break;
case 2:
vv = kin_multiplier(kin, irxn-1);
break;
case 3:
vv = (double) kin_nSpecies(kin);
break;
case 4:
vv = kin_isReversible(kin,irxn-1);
break;
case 5:
vv = kin_reactantStoichCoeff(kin, isp - 1, irxn-1);
break;
case 6:
vv = kin_productStoichCoeff(kin, isp - 1, irxn-1);
break;
default:
mexErrMsgTxt("unknown job");
}
plhs[0] = mxCreateNumericMatrix(1,1,mxDOUBLE_CLASS,mxREAL);
double* h = mxGetPr(plhs[0]);
*h = vv;
return;
} else if (job < 20) {
// get reaction array attributes
mwSize nr = (mwSize) kin_nReactions(kin);
plhs[0] = mxCreateNumericMatrix(nr,1,mxDOUBLE_CLASS,mxREAL);
double* h = mxGetPr(plhs[0]);
int ok = -10;
switch (job) {
case 11:
ok = kin_getFwdRatesOfProgress(kin,nr,h);
break;
case 12:
ok = kin_getRevRatesOfProgress(kin,nr,h);
break;
case 13:
ok = kin_getNetRatesOfProgress(kin,nr,h);
break;
case 14:
ok = kin_getEquilibriumConstants(kin,nr,h);
break;
case 15:
ok = kin_getFwdRateConstants(kin,nr,h);
break;
case 16:
ok = kin_getRevRateConstants(kin,1,nr,h);
break;
default:
;
}
if (ok < 0) {
mexErrMsgTxt("error computing rates of progress");
}
} else if (job < 30) {
mwSize nsp = (mwSize) kin_nSpecies(kin);
plhs[0] = mxCreateNumericMatrix(nsp,1,mxDOUBLE_CLASS,mxREAL);
double* h = mxGetPr(plhs[0]);
int ok = -10;
switch (job) {
case 21:
ok = kin_getCreationRates(kin,nsp,h);
break;
case 22:
ok = kin_getDestructionRates(kin,nsp,h);
break;
case 23:
ok = kin_getNetProductionRates(kin,nsp,h);
break;
case 24:
ok = kin_getSourceTerms(kin, nsp, h);
break;
default:
;
}
if (ok < 0) {
mexErrMsgTxt("error computing production rates");
}
} else if (job < 40) {
char* buf;
int iok = -1, buflen;
switch (job) {
case 31:
buflen = kin_getReactionString(kin, irxn-1, 0, 0);
if (buflen > 0) {
buf = (char*) mxCalloc(buflen, sizeof(char));
iok = kin_getReactionString(kin, irxn-1, buflen, buf);
}
break;
default:
;
}
if (iok == 0) {
plhs[0] = mxCreateString(buf);
return;
} else {
reportError();
}
}
} else {
// set attributes
int iok = -1;
job = -job;
kin = getInt(prhs[1]);
irxn = getInt(prhs[3]);
if (job < 10) {
checkNArgs(5,nrhs);
double v = getDouble(prhs[4]);
switch (job) {
case 1:
iok = kin_setMultiplier(kin,irxn-1,v);
break;
case 3:
iok = kin_del(kin);
break;
case 5:
iok = kin_advanceCoverages(kin,v);
break;
default:
mexErrMsgTxt("unknown job");
}
}
if (iok < 0) {
reportError();
}
}
}
int main(int argc, char** argv)
{
int ret;
int xml_file = xml_get_XML_File("gri30.xml", 0);
assert(xml_file > 0);
int phase_node = xml_findID(xml_file, "gri30_mix");
assert(phase_node > 0);
int thermo = thermo_newFromXML(phase_node);
assert(thermo > 0);
int nsp = thermo_nSpecies(thermo);
assert(nsp == 53);
ret = thermo_setTemperature(thermo, 500);
assert(ret == 0);
ret = thermo_setPressure(thermo, 5 * 101325);
assert(ret == 0);
ret = thermo_setMoleFractionsByName(thermo, "CH4:1.0, O2:2.0, N2:7.52");
assert(ret == 0);
ret = thermo_equilibrate(thermo, "HP", 0, 1e-9, 50000, 1000, 0);
assert(ret == 0);
double T = thermo_temperature(thermo);
assert(T > 2200 && T < 2300);
ret = thermo_print(thermo, 1, 0);
assert(ret == 0);
int kin = kin_newFromXML(phase_node, thermo, 0, 0, 0, 0);
assert(kin > 0);
size_t nr = kin_nReactions(kin);
assert(nr == 325 );
ret = thermo_setTemperature(thermo, T - 200);
assert(ret == 0);
char buf [1000];
double ropf[325];
printf("\n Reaction Forward ROP\n");
kin_getFwdRatesOfProgress(kin, 325, ropf);
size_t n; // declare this here for C89 compatibility
for (n = 0; n < nr; n++) {
kin_getReactionString(kin, n, 1000, buf);
printf("%35s %8.6e\n", buf, ropf[n]);
}
printf("\n Species Mix diff coeff\n");
int tran = trans_new("Mix", thermo, 0);
double dkm[53];
trans_getMixDiffCoeffs(tran, 53, dkm);
int k; // declare this here for C89 compatibility
for (k = 0; k < nsp; k++) {
thermo_getSpeciesName(thermo, k, 1000, buf);
printf("%10s %8.6e\n", buf, dkm[k]);
}
ret = thermo_setTemperature(thermo, 1050);
assert(ret == 0);
ret = thermo_setPressure(thermo, 5 * 101325);
assert(ret == 0);
ret = thermo_setMoleFractionsByName(thermo, "CH4:1.0, O2:2.0, N2:7.52");
assert(ret == 0);
printf("\ntime Temperature\n");
int reactor = reactor_new(5);
int net = reactornet_new();
ret = reactor_setThermoMgr(reactor, thermo);
assert(ret == 0);
ret = reactor_setKineticsMgr(reactor, kin);
assert(ret == 0);
ret = reactornet_addreactor(net, reactor);
assert(ret == 0);
double t = 0.0;
while (t < 0.1 && ret == 0) {
double T = reactor_temperature(reactor);
t = reactornet_time(net);
printf("%.2e %.3f\n", t, T);
ret = reactornet_advance(net, t + 5e-3);
assert(ret == 0);
}
ct_appdelete();
return 0;
}
static PyObject*
kin_getarray(PyObject *self, PyObject *args)
{
int kin;
int job;
if (!PyArg_ParseTuple(args, "ii:kin_getarray", &kin, &job))
return NULL;
// array attributes
int iok = -22;
size_t nrxns = kin_nReactions(kin);
size_t nsp = kin_nSpecies(kin);
size_t ix;
if (job < 45 || job >= 90) ix = nrxns; else ix = nsp;
#ifdef HAS_NUMPY
npy_intp nix = ix;
PyArrayObject* x = (PyArrayObject*)PyArray_SimpleNew(1, &nix, PyArray_DOUBLE);
#else
int nix = int(ix);
PyArrayObject* x =
(PyArrayObject*)PyArray_FromDims(1, &nix, PyArray_DOUBLE);
#endif
double* xd = (double*)x->data;
switch (job) {
case 10:
iok = kin_getFwdRatesOfProgress(kin, nrxns, xd);
break;
case 20:
iok = kin_getRevRatesOfProgress(kin, nrxns, xd);
break;
case 30:
iok = kin_getNetRatesOfProgress(kin, nrxns, xd);
break;
case 32:
iok = kin_getActivationEnergies(kin, nrxns, xd);
break;
case 34:
iok = kin_getFwdRateConstants(kin, nrxns, xd);
break;
case 35:
iok = kin_getRevRateConstants(kin, 1, nrxns, xd);
case 36:
iok = kin_getRevRateConstants(kin, 0, nrxns, xd);
break;
case 40:
iok = kin_getEquilibriumConstants(kin, nrxns, xd);
break;
case 50:
iok = kin_getCreationRates(kin, nsp, xd);
break;
case 60:
iok = kin_getDestructionRates(kin, nsp, xd);
break;
case 70:
iok = kin_getNetProductionRates(kin, nsp, xd);
break;
case 80:
iok = kin_getSourceTerms(kin, nsp, xd);
break;
case 90:
iok = kin_getDelta(kin, 0, nrxns, xd);
break;
case 91:
iok = kin_getDelta(kin, 1, nrxns, xd);
break;
case 92:
iok = kin_getDelta(kin, 2, nrxns, xd);
break;
case 93:
iok = kin_getDelta(kin, 3, nrxns, xd);
break;
case 94:
iok = kin_getDelta(kin, 4, nrxns, xd);
break;
case 95:
iok = kin_getDelta(kin, 5, nrxns, xd);
break;
default:
;
}
if (iok >= 0) {
return PyArray_Return(x);
}
else
return reportError(iok);
}