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[Kinetics] Lazy evaluation of temperature-dependent terms in rate expression

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This interacts well with the new formulations for the Reactor governing
equations where T is an independent variable, which means that the
temperature-dependent terms do not need to be updated when computing the
Jacobian terms involving derivative with respect to composition.
This commit is contained in:
Ray Speth 2013-05-29 00:11:52 +00:00
parent cfb98e6770
commit 1ed172a4d4
2 changed files with 29 additions and 17 deletions
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1
include/cantera/kinetics/GasKinetics.h
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@ -220,6 +220,7 @@ protected:
bool m_ROP_ok;
doublereal m_temp;
doublereal m_pres; //!< Last pressure at which rates were evaluated
vector_fp m_rfn;
vector_fp falloff_work;
vector_fp concm_3b_values;

45
src/kinetics/GasKinetics.cpp
View file

@ -29,6 +29,7 @@ GasKinetics(thermo_t* thermo) :
m_logStandConc(0.0),
m_ROP_ok(false),
m_temp(0.0),
m_pres(0.0),
m_finalized(false)
{
if (thermo != 0) {
@ -47,6 +48,7 @@ GasKinetics::GasKinetics(const GasKinetics& right) :
m_logStandConc(0.0),
m_ROP_ok(false),
m_temp(0.0),
m_pres(0.0),
m_finalized(false)
{
m_temp = 0.0;
@ -124,30 +126,39 @@ Kinetics* GasKinetics::duplMyselfAsKinetics(const std::vector<thermo_t*> & tpVec
void GasKinetics::update_rates_T()
{
doublereal T = thermo().temperature();
doublereal P = thermo().pressure();
m_logStandConc = log(thermo().standardConcentration());
doublereal logT = log(T);
if (!m_rfn.empty()) {
m_rates.update(T, logT, &m_rfn[0]);
if (T != m_temp) {
if (!m_rfn.empty()) {
m_rates.update(T, logT, &m_rfn[0]);
}
if (!m_rfn_low.empty()) {
m_falloff_low_rates.update(T, logT, &m_rfn_low[0]);
m_falloff_high_rates.update(T, logT, &m_rfn_high[0]);
}
if (!falloff_work.empty()) {
m_falloffn.updateTemp(T, &falloff_work[0]);
}
updateKc();
m_ROP_ok = false;
}
if (!m_rfn_low.empty()) {
m_falloff_low_rates.update(T, logT, &m_rfn_low[0]);
m_falloff_high_rates.update(T, logT, &m_rfn_high[0]);
}
if (!falloff_work.empty()) {
m_falloffn.updateTemp(T, &falloff_work[0]);
}
if (m_plog_rates.nReactions()) {
m_plog_rates.update(T, logT, &m_rfn[0]);
}
if (T != m_temp || P != m_pres) {
if (m_plog_rates.nReactions()) {
m_plog_rates.update(T, logT, &m_rfn[0]);
m_ROP_ok = false;
}
if (m_cheb_rates.nReactions()) {
m_cheb_rates.update(T, logT, &m_rfn[0]);
if (m_cheb_rates.nReactions()) {
m_cheb_rates.update(T, logT, &m_rfn[0]);
m_ROP_ok = false;
}
}
m_pres = P;
m_temp = T;
updateKc();
m_ROP_ok = false;
}
void GasKinetics::update_rates_C()