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Changed the algorithm slightly

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This commit is contained in:
Harry Moffat 2011-04-15 14:53:07 +00:00
parent 5f73e33c9e
commit 1207d95824
1 changed files with 12 additions and 6 deletions
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18
Cantera/src/equil/vcs_solve_TP.cpp
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@ -2060,7 +2060,7 @@ namespace VCSnonideal {
double dx = 0.0, a;
double w_kspec = m_molNumSpecies_old[kspec];
double molNum_kspec_new;
double wTrial;
double wTrial, tmp;
double dg_irxn = m_deltaGRxn_old[irxn];
doublereal s;
vcs_VolPhase * Vphase = 0;
@ -2112,12 +2112,18 @@ namespace VCSnonideal {
*
*/
a = w_kspec * s;
if (a < (-1.0 + 0.01)) {
a = -1.0 + 0.01;
} else if (a > 1.0) {
a = 1.0;
if (a < (-1.0 + 1.0E-8)) {
a = -1.0 + 1.0E-8;
} else if (a > 100.0) {
a = 100.0;
}
wTrial = w_kspec * (exp( -dg_irxn / (1.0 + a)));
tmp = -dg_irxn / (1.0 + a);
if (tmp < 200.) {
tmp = -200.;
} else if ( tmp > 200.) {
tmp = 200.;
}
wTrial = w_kspec * exp(tmp);
// wTrial = w_kspec * exp(-dg_irxn);
molNum_kspec_new = wTrial;