/////////////////////////////////////////////////////////////
//
//  chemical equilibrium
//
//  $Author$
//  $Revision$
//  $Date$
//
//  copyright California Institute of Technology 2002
//
/////////////////////////////////////////////////////////////


#include "Cantera.h"
#include <time.h>
#include "example_utils.h"
#include "equilibrium.h"

#include "IdealGasMix.h"

//-------------------------------------------------------------------

// utility functions for plotting

template<class G, class V>
void makeEquilDataLabels(const G& gas, V& names) {
    int nsp = gas.nSpecies();
    names.resize(nsp + 2);
    names[0]  = "Temperature (K)";
    names[1]  = "Pressure (Pa)";
    int k;
    for (k = 0; k < nsp; k++) names[2+k] = gas.speciesName(k);
}

template<class G, class A>
void plotEquilSoln(string fname, string fmt, string title, const G& gas, 
    const A& soln) {
    vector<string> names;
    makeEquilDataLabels(gas, names);
    writePlotFile(fname, fmt, title, names, soln);
}
//-----------------------------------------------------------------


// Equilibrium example. This is written as a function so that one 
// driver program can run multiple examples.
// The action taken depends on input parameter job:
//     job = 0:   print a one-line description of the example.
//     job = 1:   print a longer description
//     job = 2:   print description, then run the example.


int equil_example1(int job) {

    try {
        cout << "Chemical equilibrium." << endl;
        if (job > 0) {
            cout << "Equilibrium composition and pressure for a "
                 << "range of temperatures at constant density." << endl;
        }
        if (job <= 1) return 0; 

        // header
        writeCanteraHeader(cout);

        // create a gas mixture, and set its state

        IdealGasMix gas("silane.xml", "silane");
        int nsp = gas.nSpecies();

        int ntemps = 50;   // number of temperatures
        Array2D output(nsp+2, ntemps);

        // main loop
        doublereal temp;
        doublereal pres = 0.01*OneAtm;
        clock_t t0 = clock();
        for (int i = 0; i < ntemps; i++) {
            temp = 500.0 + 50.0*i;
            gas.setState_TPX(temp, pres, "SIH4:0.01, H2:1.0");
            try {
                equilibrate(gas,TP);
                output(0,i) = temp;
                output(1,i) = gas.pressure();
                gas.getMoleFractions(&output(2,i));
            }
            catch (CanteraError) {
                showErrors(cout);
            }
            catch (...) {
                cout << "exception...." << endl;
            }
        }
        clock_t t1 = clock();

        // make a Tecplot data file and an Excel spreadsheet
        string plotTitle = "equilibrium example 1: "
                           "chemical equilibrium";
        plotEquilSoln("eq1.dat", "TEC", plotTitle, gas, output);
        plotEquilSoln("eq1.csv", "XL", plotTitle, gas, output);

        // print timing data
        doublereal tmm = 1.0*(t1 - t0)/CLOCKS_PER_SEC;
        cout << " time = " << tmm << endl << endl;

        cout << "Output files:" << endl
             << "  eq1.csv    (Excel CSV file)" << endl
             << "  eq1.dat    (Tecplot data file)" << endl;

        return 0;
    }

    // handle exceptions thrown by Cantera
    catch (CanteraError) {
        showErrors(cout);
        cout << " terminating... " << endl;
        return -1;
    }
}