research/cantera
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions

fixed minor bug that caused problems in some cases when an element was excluded.

Browse source
This commit is contained in:
Dave Goodwin 2006-07-11 15:25:57 +00:00
parent f01949f8a1
commit 3662c314ee
1 changed files with 20 additions and 1 deletions
Show stats Download patch file Download diff file Expand all files Collapse all files

21
Cantera/src/MultiPhaseEquil.cpp
View file

@ -536,12 +536,17 @@ namespace Cantera {
void MultiPhaseEquil::step(doublereal omega, vector_fp& deltaN) {
index_t k, ik;
beginLogGroup("MultiPhaseEquil::step");
if (omega < 0.0)
throw CanteraError("step","negative omega");
for (ik = 0; ik < m_nel; ik++) {
k = m_order[ik];
m_lastmoles[k] = m_moles[k];
addLogEntry("component "+m_mix->speciesName(m_species[k])+" moles",
m_moles[k]);
addLogEntry("component "+m_mix->speciesName(m_species[k])+" step",
omega*deltaN[k]);
m_moles[k] += omega * deltaN[k];
}
@ -557,6 +562,7 @@ namespace Cantera {
}
}
updateMixMoles();
endLogGroup("MultiPhaseEquil::step");
}
@ -724,11 +730,15 @@ namespace Cantera {
for (k = 0; k < m_nsp; k++) {
kc = m_species[k];
if (m_mix->speciesPhaseIndex(kc) == ip) {
stoich = nu[kc];
stoich = nu[k]; // nu[kc];
psum += stoich * stoich;
}
}
sum -= psum / (fabs(m_mix->phaseMoles(ip)) + TINY);
if (ISNAN(sum)) {
cout << " sum is nan. " << endl;
cout << psum << " " << m_mix->phaseMoles(ip) << endl;
}
}
}
rfctr = term1 + csum + sum;
@ -736,8 +746,17 @@ namespace Cantera {
fctr = 1.0;
else
fctr = 1.0/(term1 + csum + sum);
if (ISNAN(fctr)) {
cout << "fctr is nan." << endl;
cout << term1 << " " << csum << " " << sum << " " << TINY << endl;
}
}
dxi[j] = -fctr*dg_rt;
if (ISNAN(dxi[j])) {
cout << "nan detected. " << endl;
cout << fctr << " " << dg_rt << endl;
}
index_t m;
for (m = 0; m < m_nel; m++) {
if (m_moles[m_order[m]] <= 0.0 && (m_N(m, j)*dxi[j] < 0.0))