cantera/test_problems/cathermo/DH_graph_1/DH_graph_1.cpp

/**
 *
 *  @file DH_graph_1
 */
#ifdef SRCDIRTREE
#include "ct_defs.h"
#include "logger.h"
#include "DebyeHuckel.h"
#else
#include "Cantera.h"
#include "kernel/logger.h"
#include "kernel/DebyeHuckel.h"
#endif
#include <cstdio>

using namespace std;
using namespace Cantera;

typedef double doublereal;

class fileLog: public Logger {
public:
    fileLog(string fName) {
	m_fName = fName;
        m_fs.open(fName.c_str());
    }
    
    virtual void write(const string& msg) {
          m_fs << msg;
          m_fs << endl;
    }

    virtual ~fileLog() {
	m_fs.close();
    }
    
    string m_fName;
    ofstream m_fs;

};

void printUsage() {
    cout << "usage: DH_test " <<  endl;
    cout <<"                -> Everything is hardwired" << endl;
}

void pAtable(DebyeHuckel *DH) {
    int nsp = DH->nSpecies();
    double acMol[100]; 
    double mf[100];
    double activities[100]; 
    double moll[100];
    
    DH->getMolalityActivityCoefficients(acMol);
    DH->getMoleFractions(mf);
    DH->getActivities(activities);
    DH->getMolalities(moll);
    string sName;
    printf("            Name      Activity  ActCoeffMolal "
	   "   MoleFract      Molality\n");
    for (int k = 0; k < nsp; k++) {
      sName = DH->speciesName(k);
      printf("%16s %13g %13g %13g %13g\n", 
	     sName.c_str(), activities[k], acMol[k], mf[k], moll[k]);
    }
}

int main(int argc, char **argv)
{

   int retn = 0;
   int i;
   string fName = "DH_graph_1.log";
   fileLog *fl = new fileLog(fName);
   try {

     char iFile[80];
     strcpy(iFile, "DH_NaCl.xml");
     if (argc > 1) {
       strcpy(iFile, argv[1]);
     }
     setLogger(fl);

     DebyeHuckel *DH = new DebyeHuckel(iFile, "NaCl_electrolyte");
     
     int nsp = DH->nSpecies();
     double acMol[100]; 
     double mf[100]; 
     double moll[100]; 
     DH->getMoleFractions(mf);
     string sName;

     DH->setState_TP(298.15, 1.01325E5);
  
     int i1 = DH->speciesIndex("Na+");
     int i2 = DH->speciesIndex("Cl-");
     int i3 = DH->speciesIndex("H2O(L)");
     for (i = 1; i < nsp; i++) {
       moll[i] = 0.0;
     }
     DH->setMolalities(moll);
     double Itop = 10.;
     double Ibot = 0.0;
     double ISQRTtop = sqrt(Itop);
     double ISQRTbot = sqrt(Ibot);
     double ISQRT;
     double Is = 0.0;
     int its = 100;
     printf("              Is,     sqrtIs,     meanAc,"
	    "  log10(meanAC),     acMol_Na+,"
	    ",     acMol_Cl-,   ac_Water\n");
     for (i = 0; i < its; i++) {
       ISQRT = ISQRTtop*((double)i)/(its - 1.0)
              + ISQRTbot*(1.0 - (double)i/(its - 1.0));
       Is = ISQRT * ISQRT;
       moll[i1] = Is;
       moll[i2] = Is;
       DH->setMolalities(moll);
       DH->getMolalityActivityCoefficients(acMol);
       double meanAC = sqrt(acMol[i1] * acMol[i2]);
       printf("%15g, %15g, %15g, %15g, %15g, %15g, %15g\n",
	      Is, ISQRT, meanAC, log10(meanAC), 
	      acMol[i1], acMol[i2], acMol[i3]);
     }

 
     delete DH;
     DH = 0;
     /*
      * This delete the file logger amongst other things.
      */
     Cantera::appdelete();

     return retn;

   } catch (CanteraError) {
     showErrors();
     if (fl) {
       delete fl;
     }
     return -1;
   }
}