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Several optimizations based on assuming the solvent is species 0

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This commit is contained in:
Harry Moffat 2009-01-16 16:24:35 +00:00
parent d3ded231d3
commit 8f1e4461b5
1 changed files with 13 additions and 18 deletions
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31
Cantera/src/thermo/MolalityVPSSTP.cpp
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@ -167,6 +167,8 @@ namespace Cantera {
"bad value");
}
m_indexSolvent = k;
AssertThrowMsg(m_indexSolvent==0, "MolalityVPSSTP::setSolvent",
"Molality-based methods limit solvent id to being 0");
m_weightSolvent = molecularWeight(k);
m_Mnaught = m_weightSolvent / 1000.;
}
@ -266,20 +268,16 @@ namespace Cantera {
void MolalityVPSSTP::setMolalities(const doublereal * const molal) {
double Lsum = 1.0 / m_Mnaught;
for (int k = 0; k < m_kk; k++) {
if (k != m_indexSolvent) {
m_molalities[k] = molal[k];
Lsum += molal[k];
}
for (int k = 1; k < m_kk; k++) {
m_molalities[k] = molal[k];
Lsum += molal[k];
}
double tmp = 1.0 / Lsum;
m_molalities[m_indexSolvent] = tmp / m_Mnaught;
double sum = m_molalities[m_indexSolvent];
for (int k = 0; k < m_kk; k++) {
if (k != m_indexSolvent) {
m_molalities[k] = tmp * molal[k];
sum += m_molalities[k];
}
for (int k = 1; k < m_kk; k++) {
m_molalities[k] = tmp * molal[k];
sum += m_molalities[k];
}
if (sum != 1.0) {
tmp = 1.0 / sum;
@ -466,14 +464,13 @@ namespace Cantera {
*/
void MolalityVPSSTP::getActivityCoefficients(doublereal* ac) const {
getMolalityActivityCoefficients(ac);
AssertThrow(m_indexSolvent==0, "MolalityVPSSTP::getActivityCoefficients");
double xmolSolvent = moleFraction(m_indexSolvent);
if (xmolSolvent < m_xmolSolventMIN) {
xmolSolvent = m_xmolSolventMIN;
}
for (int k = 0; k < m_kk; k++) {
if (k != m_indexSolvent) {
ac[k] /= xmolSolvent;
}
for (int k = 1; k < m_kk; k++) {
ac[k] /= xmolSolvent;
}
}
@ -518,10 +515,8 @@ namespace Cantera {
* Then, we calculate the sum of the solvent molalities
*/
double sum = 0;
for (int k = 0; k < m_kk; k++) {
if (k != m_indexSolvent) {
sum += fmaxx(m_molalities[k], 0.0);
}
for (int k = 1; k < m_kk; k++) {
sum += fmaxx(m_molalities[k], 0.0);
}
double oc = 1.0;
double lac = log(act[m_indexSolvent]);