146 lines
3.7 KiB
C++
146 lines
3.7 KiB
C++
/**
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* @file runDiamond.cpp
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*
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*/
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// Example
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//
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// Note that this example needs updating. It works fine, but is
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// written in a way that is less than transparent or
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// user-friendly. This could be rewritten using class Interface to
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// make things simpler.
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#include <iostream>
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#include <string>
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#include <vector>
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#include <string>
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#include <iomanip>
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using namespace std;
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#ifdef DEBUG_HKM
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int iDebug_HKM = 0;
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#endif
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/*****************************************************************/
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/*****************************************************************/
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/*****************************************************************/
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#include "Cantera.h"
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#include "kinetics.h"
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using namespace Cantera;
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void printDbl(double val) {
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if (fabs(val) < 5.0E-17) {
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cout << " nil";
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} else {
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cout << val;
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}
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}
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int main(int argc, char** argv) {
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int i, k;
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string infile = "diamond.cti";
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try {
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XML_Node *xc = new XML_Node();
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string path = findInputFile(infile);
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ctml::get_CTML_Tree(xc, path);
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XML_Node * const xg = xc->findNameID("phase", "gas");
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ThermoPhase *gasTP = newPhase(*xg);
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int nsp = gasTP->nSpecies();
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cout << "Number of species = " << nsp << endl;
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XML_Node * const xd = xc->findNameID("phase", "diamond");
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ThermoPhase *diamondTP = newPhase(*xd);
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int nsp_diamond = diamondTP->nSpecies();
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cout << "Number of species in diamond = " << nsp_diamond << endl;
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XML_Node * const xs = xc->findNameID("phase", "diamond_100");
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ThermoPhase *diamond100TP = newPhase(*xs);
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int nsp_d100 = diamond100TP->nSpecies();
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cout << "Number of species in diamond_100 = " << nsp_d100 << endl;
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vector<ThermoPhase *> phaseList;
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phaseList.push_back(gasTP);
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phaseList.push_back(diamondTP);
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phaseList.push_back(diamond100TP);
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InterfaceKinetics *iKin_ptr = new InterfaceKinetics();
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importKinetics(*xs, phaseList, iKin_ptr);
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int nr = iKin_ptr->nReactions();
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cout << "Number of reactions = " << nr << endl;
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double x[20];
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for (i = 0; i < 20; i++) x[i] = 0.0;
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x[0] = 0.0010;
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x[1] = 0.9888;
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x[2] = 0.0002;
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x[3] = 0.0100;
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double p = 20.0*OneAtm/760.0;
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gasTP->setState_TPX(1200., p, x);
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for (i = 0; i < 20; i++) x[i] = 0.0;
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int i0 = diamond100TP->speciesIndex("c6H*");
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x[i0] = 0.1;
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int i1 = diamond100TP->speciesIndex("c6HH");
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x[i1] = 0.9;
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diamond100TP->setState_TX(1200., x);
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for (i = 0; i < 20; i++) x[i] = 0.0;
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x[0] = 1.0;
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diamondTP->setState_TPX(1200., p, x);
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iKin_ptr->advanceCoverages(100.);
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double src[20];
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for (i = 0; i < 20; i++) src[i] = 0.0;
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iKin_ptr->getNetProductionRates(src);
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double sum = 0.0;
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double naH = 0.0;
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for (k = 0; k < 13; k++) {
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if (k < 4) {
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naH = gasTP->nAtoms(k, 0);
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} else if (k == 4) {
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naH = 0;
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} else if (k > 4) {
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int itp = k - 5;
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naH = diamond100TP->nAtoms(itp, 0);
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}
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cout << k << " " << naH << " " ;
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printDbl(src[k]);
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cout << endl;
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sum += naH * src[k];
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}
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cout << "sum = ";
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printDbl(sum);
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cout << endl;
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double mwd = diamondTP->molecularWeight(0);
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double dens = diamondTP->density();
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double gr = src[4] * mwd / dens;
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gr *= 1.0E6 * 3600.;
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cout << "growth rate = " << gr << " microns per hour" << endl;
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diamond100TP->getMoleFractions(x);
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cout << "Coverages:" << endl;
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for (k = 0; k < 8; k++) {
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cout << k << " " << diamond100TP->speciesName(k)
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<< " "
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<< x[k] << endl;
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}
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}
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catch (CanteraError) {
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showErrors(cout);
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}
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return 0;
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}
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/***********************************************************/
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