0542e694a9
Use the implementation of StoichSubstanceSSTP (descended from SingleSpeciesTP) but change the name to StoichSubstance.
147 lines
4.3 KiB
C++
147 lines
4.3 KiB
C++
/*
|
|
* Copyright 2002 California Institute of Technology
|
|
*/
|
|
|
|
#include "cantera/equil/vcs_MultiPhaseEquil.h"
|
|
|
|
#include "cantera/thermo/ThermoFactory.h"
|
|
#include "cantera/thermo/IdealGasPhase.h"
|
|
#include "cantera/thermo/HMWSoln.h"
|
|
#include "cantera/thermo/StoichSubstance.h"
|
|
|
|
using namespace Cantera;
|
|
using namespace std;
|
|
|
|
void printUsage()
|
|
{
|
|
cout << "usage: nacl_equil [-h] [-help_cmdfile] [-d #] [HMW_NaCl.xml] "
|
|
<< endl;
|
|
cout << " -h help" << endl;
|
|
cout << " -d # : level of debug printing" << endl;
|
|
cout << " [HMW_NaCl.xml] - Optionally change the name of the input file " << endl;
|
|
cout << endl;
|
|
cout << endl;
|
|
}
|
|
|
|
int main(int argc, char** argv)
|
|
{
|
|
#if defined(_MSC_VER) && _MSC_VER < 1900
|
|
_set_output_format(_TWO_DIGIT_EXPONENT);
|
|
#endif
|
|
suppress_deprecation_warnings();
|
|
int numSucc = 0;
|
|
int numFail = 0;
|
|
int printLvl = 1;
|
|
string inputFile = "HMW_NaCl.xml";
|
|
vcs_timing_print_lvl = 0;
|
|
|
|
/*
|
|
* Process the command line arguments
|
|
*/
|
|
if (argc > 1) {
|
|
string tok;
|
|
for (int j = 1; j < argc; j++) {
|
|
tok = string(argv[j]);
|
|
if (tok[0] == '-') {
|
|
int nopt = static_cast<int>(tok.size());
|
|
for (int n = 1; n < nopt; n++) {
|
|
if (!strcmp(tok.c_str() + 1, "help_cmdfile")) {
|
|
} else if (tok[n] == 'h') {
|
|
printUsage();
|
|
exit(1);
|
|
} else if (tok[n] == 'd') {
|
|
printLvl = 2;
|
|
int lvl = 2;
|
|
if (j < (argc - 1)) {
|
|
string tokla = string(argv[j+1]);
|
|
if (strlen(tokla.c_str()) > 0) {
|
|
lvl = atoi(tokla.c_str());
|
|
n = nopt - 1;
|
|
j += 1;
|
|
if (lvl >= 0) {
|
|
printLvl = lvl;
|
|
}
|
|
}
|
|
}
|
|
} else {
|
|
printUsage();
|
|
exit(1);
|
|
}
|
|
}
|
|
} else if (inputFile == "HMW_NaCl.xml") {
|
|
inputFile = tok;
|
|
} else {
|
|
printUsage();
|
|
exit(1);
|
|
}
|
|
}
|
|
}
|
|
|
|
|
|
|
|
try {
|
|
int estimateEquil = 0;
|
|
double T = 298.15;
|
|
double pres = OneAtm;
|
|
|
|
// Initialize the individual phases
|
|
|
|
HMWSoln hmw(inputFile, "");
|
|
size_t kk = hmw.nSpecies();
|
|
vector_fp Xmol(kk, 0.0);
|
|
size_t iH2OL = hmw.speciesIndex("H2O(L)");
|
|
Xmol[iH2OL] = 1.0;
|
|
hmw.setState_TPX(T, pres, Xmol.data());
|
|
|
|
ThermoPhase* gas = newPhase("gas.xml");
|
|
|
|
kk = gas->nSpecies();
|
|
Xmol.resize(kk, 0.0);
|
|
for (size_t i = 0; i < kk; i++) {
|
|
Xmol[i] = 0.0;
|
|
}
|
|
size_t iN2 = gas->speciesIndex("N2");
|
|
Xmol[iN2] = 1.0;
|
|
gas->setState_TPX(T, pres, Xmol.data());
|
|
|
|
|
|
StoichSubstance ss("NaCl_Solid.xml", "");
|
|
ss.setState_TP(T, pres);
|
|
|
|
|
|
// Construct the multiphase object
|
|
MultiPhase* mp = new MultiPhase();
|
|
|
|
mp->addPhase(&hmw, 2.0);
|
|
mp->addPhase(gas, 4.0);
|
|
mp->addPhase(&ss, 5.0);
|
|
|
|
|
|
try {
|
|
mp->equilibrate("TP", "vcs", 1e-9, 50000, 100, estimateEquil, printLvl);
|
|
cout << *mp;
|
|
numSucc++;
|
|
} catch (CanteraError& err) {
|
|
cout << *mp;
|
|
std::cerr << err.what() << std::endl;
|
|
cerr << "ERROR: MultiEquil equilibration step failed at "
|
|
<< " T = " << T
|
|
<< " Pres = " << pres
|
|
<< endl;
|
|
cout << "ERROR: MultiEqiul equilibration step failed at "
|
|
<< " T = " << T
|
|
<< " Pres = " << pres
|
|
<< endl;
|
|
exit(-1);
|
|
}
|
|
|
|
cout << "NUMBER OF SUCCESSES = " << numSucc << endl;
|
|
cout << "NUMBER OF FAILURES = " << numFail << endl;
|
|
|
|
return numFail;
|
|
} catch (CanteraError& err) {
|
|
std::cerr << err.what() << std::endl;
|
|
cerr << "ERROR: program terminating due to unforeseen circumstances." << endl;
|
|
return -1;
|
|
}
|
|
}
|