176 lines
4.9 KiB
C++
176 lines
4.9 KiB
C++
#include "ctmatutils.h"
|
|
#include "clib/ct.h"
|
|
|
|
void checkNArgs(const int n, const int nrhs)
|
|
{
|
|
if (n != nrhs) {
|
|
mexErrMsgTxt("Wrong number of arguments.");
|
|
}
|
|
}
|
|
|
|
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 = (double) newKineticsFromXML(root, iph, in1, in2, in3, in4);
|
|
plhs[0] = mxCreateNumericMatrix(1,1,mxDOUBLE_CLASS,mxREAL);
|
|
double* h = mxGetPr(plhs[0]);
|
|
*h = vv;
|
|
return;
|
|
}
|
|
|
|
// methods
|
|
else if (job > 0) {
|
|
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;
|
|
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 = 80;
|
|
switch (job) {
|
|
case 31:
|
|
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 = delKinetics(kin);
|
|
break;
|
|
case 5:
|
|
iok = kin_advanceCoverages(kin,v);
|
|
break;
|
|
default:
|
|
mexErrMsgTxt("unknown job");
|
|
}
|
|
}
|
|
|
|
if (iok < 0) {
|
|
reportError();
|
|
}
|
|
}
|
|
}
|