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Change to setToEquilState() to guard against inf results.

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This commit is contained in:
Harry Moffat 2006-10-20 21:17:12 +00:00
parent 18152a04b3
commit 7a5c817597
1 changed files with 38 additions and 16 deletions
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54
Cantera/src/IdealGasPhase.cpp
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@ -264,24 +264,49 @@ namespace Cantera {
* chemical potentials and temperature. This method is needed by
* the ChemEquil equillibrium solver.
*/
void IdealGasPhase::setToEquilState(const doublereal* mu_RT)
{
const array_fp& grt = gibbs_RT_ref();
void IdealGasPhase::setToEquilState(const doublereal* mu_RT)
{
double tmp, tmp2;
const array_fp& grt = gibbs_RT_ref();
doublereal pres = 0.0;
for (int k = 0; k < m_kk; k++) {
m_pp[k] = -grt[k] + mu_RT[k];
m_pp[k] = m_p0 * exp(m_pp[k]);
pres += m_pp[k];
}
// set state
setState_PX(pres, &m_pp[0]);
/*
* Within the method, we protect against inf results if the
* exponent is too high.
*
* If it is too low, we set
* the partial pressure to zero. This capability is needed
* by the elemental potential method.
*/
doublereal pres = 0.0;
for (int k = 0; k < m_kk; k++) {
tmp = -grt[k] + mu_RT[k];
if (tmp < -600.) {
m_pp[k] = 0.0;
} else if (tmp > 500.0) {
tmp2 = tmp / 500.;
tmp2 *= tmp2;
m_pp[k] = m_p0 * exp(500.) * tmp2;
} else {
m_pp[k] = m_p0 * exp(tmp);
}
pres += m_pp[k];
}
// set state
setState_PX(pres, &m_pp[0]);
}
/// This method is called each time a thermodynamic property is
/// requested, to check whether the species properties need to be
/// updated.
/// requested, to check whether the internal species properties
/// within the object need to be updated.
/// Currently, this updates the species thermo polynomial values
/// for the current value of the temperature. A check is made
/// to see if the temperature has changed since the last
/// evaluation. This object does not contain any persistent
/// data that depends on the concentration, that needs to be
/// updated. The state object modifies its concentration
/// dependent information at the time the setMoleFractions()
/// (or equivalent) call is made.
void IdealGasPhase::_updateThermo() const {
doublereal tnow = temperature();
@ -303,6 +328,3 @@ namespace Cantera {
}
}