54efbaa320
CanteraError inerits from std:exception, so now it has a what() method that is used to print a message describing the exception. Adding an exception to the Cantera error stack now requires explicitly calling the .save() method.
95 lines
2.3 KiB
C++
95 lines
2.3 KiB
C++
/**
|
|
* @file DH_graph_1
|
|
*/
|
|
|
|
#include "fileLog.h"
|
|
#include "cantera/thermo/DebyeHuckel.h"
|
|
|
|
#include <cstdio>
|
|
|
|
using namespace std;
|
|
using namespace Cantera;
|
|
|
|
void printUsage()
|
|
{
|
|
cout << "usage: DH_test " << endl;
|
|
cout <<" -> Everything is hardwired" << endl;
|
|
}
|
|
|
|
|
|
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& err) {
|
|
std::cout << err.what() << std::endl;
|
|
if (fl) {
|
|
delete fl;
|
|
}
|
|
return -1;
|
|
}
|
|
}
|