145 lines
3.4 KiB
C++
145 lines
3.4 KiB
C++
/**
|
|
*
|
|
* @file DH_graph_1
|
|
*/
|
|
#ifdef SRCDIRTREE
|
|
#include "cantera/base/ct_defs.h"
|
|
#include "cantera/base/logger.h"
|
|
#include "cantera/thermo/DebyeHuckel.h"
|
|
#else
|
|
#include "cantera/Cantera.h"
|
|
#include "cantera/base/logger.h"
|
|
#include "cantera/thermo/DebyeHuckel.h"
|
|
#endif
|
|
|
|
#include <cstdio>
|
|
|
|
using namespace std;
|
|
using namespace Cantera;
|
|
|
|
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;
|
|
}
|
|
}
|