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fixed temperature limits

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This commit is contained in:
Dave Goodwin 2003-12-20 05:08:21 +00:00
parent dfb0908248
commit 383fae1a8d
1 changed files with 11 additions and 9 deletions
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20
Cantera/src/ChemEquil.cpp
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@ -475,13 +475,15 @@ namespace Cantera {
setInitialMoles(s, elementMol);
for (int ii = 0; ii < m_mm; ii++) x[ii] = -100.0;
//try {
estimateElementPotentials(s, x);
// }
//catch (CanteraError) { writelog("estimateElementPotentials failed, but continuing anyway,...\n"); }
estimateElementPotentials(s, x);
x[m_mm] = log(m_phase->temperature());
if (m_thermo->temperature() > m_thermo->maxTemp() ||
m_thermo->temperature() < m_thermo->minTemp() ) {
throw CanteraError("ChemEquil","initial temperature outside "
"valid range of "+fp2str(m_thermo->minTemp())+" K to "
+fp2str(m_thermo->maxTemp())+" K\n");
}
vector_fp above(nvar);
vector_fp below(nvar);
@ -491,14 +493,14 @@ namespace Cantera {
if (elMoles[m] < Cutoff && m != m_eloc) x[m] = -1000.0;
//if (m == m_eloc) x[m] = -10.0;
}
above[mm] = log(1.e4);
below[mm] = log(10.0);
above[mm] = log(m_thermo->maxTemp()); //log(1.e4);
below[mm] = log(m_thermo->minTemp()); //log(10.0);
vector_fp grad(nvar, 0.0); // gradient of f = F*F/2
vector_fp oldx(nvar, 0.0); // old solution
vector_fp prevx(nvar, 0.0); // old solution
vector_fp oldresid(nvar, 0.0);
doublereal f, oldf;
doublereal f, oldf;
int iter = 0;
int info=0;
@ -582,7 +584,7 @@ namespace Cantera {
if (iter > options.maxIterations) {
throw CanteraError("equilibrate",
"no convergence in "+int2str(options.maxIterations)
+"iterations.");
+" iterations.");
return -1;
}
goto next;