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

changed call to ReactionStoichMgr::add so that non-integral reaction orders are correctly processed.

Browse source
This commit is contained in:
Dave Goodwin 2004-06-16 21:55:47 +00:00
parent 6bc0b7fb2a
commit 75c6495d06
1 changed files with 4 additions and 48 deletions
Show stats Download patch file Download diff file Expand all files Collapse all files

52
Cantera/src/GasKinetics.cpp
View file

@ -24,14 +24,6 @@
#include <iostream>
using namespace std;
#ifdef HAVE_INTEL_MKL
#include "mkl_vml.h"
#endif
#ifdef HWMECH
void update_kc(const double* grt, double c0, double* rkc);
void eval_ropnet(const double* c, const double* rf, const double* rkc, double* r);
#endif
namespace Cantera {
@ -79,20 +71,6 @@ namespace Cantera {
updateKc();
m_kdata->m_ROP_ok = false;
}
// else {
// doublereal logT = log(T);
// doublereal dT = T - m_kdata->m_temp;
// //m_kdata->m_logc0 = m_kdata->m_logp0 - logT;
// m_rates.update_dT(T, logT, dT, m_kdata->m_rfn.begin());
// m_falloff_low_rates.update_dT(T, logT, dT,
// m_kdata->m_rfn_low.begin());
// m_falloff_high_rates.update_dT(T, logT, dT,
// m_kdata->m_rfn_high.begin());
// m_falloffn.updateTemp(T, m_kdata->falloff_work.begin());
// m_kdata->m_temp = T;
// updateKc();
// m_kdata->m_ROP_ok = false;
// }
};
@ -117,13 +95,6 @@ namespace Cantera {
int i, irxn;
vector_fp& m_rkc = m_kdata->m_rkcn;
#ifdef HWMECH
const vector_fp& expg0_RT = thermo().expGibbs_RT();
doublereal exp_c0 = exp(m_kdata->m_logc0);
update_kc(expg0_RT.begin(), exp_c0, m_rkc.begin());
#else
//thermo().getGibbs_RT(m_grt.begin());
thermo().getStandardChemPotentials(m_grt.begin());
fill(m_rkc.begin(), m_rkc.end(), 0.0);
@ -140,7 +111,6 @@ namespace Cantera {
for(i = 0; i != m_nirrev; ++i) {
m_rkc[ m_irrev[i] ] = 0.0;
}
#endif
}
/**
@ -362,14 +332,6 @@ namespace Cantera {
array_fp& ropr = m_kdata->m_ropr;
array_fp& ropnet = m_kdata->m_ropnet;
#ifdef HWMECH
copy(rf.begin(), rf.end(), ropf.begin());
m_3b_concm.multiply( ropf, m_kdata->concm_3b_values.begin() );
processFalloffReactions();
multiply_each(ropf.begin(), ropf.end(), m_perturb.begin());
eval_ropnet(m_conc.begin(), ropf.begin(), m_rkc.begin(), ropnet.begin());
#else
// copy rate coefficients into ropf
copy(rf.begin(), rf.end(), ropf.begin());
@ -402,7 +364,6 @@ namespace Cantera {
ropnet[j] = ropf[j] - ropr[j];
}
#endif
m_kdata->m_ROP_ok = true;
}
@ -580,8 +541,6 @@ namespace Cantera {
void GasKinetics::installReagents(const ReactionData& r) {
//const vector_int& r,
//const vector_int& p, bool reversible) {
m_kdata->m_ropf.push_back(0.0); // extend by one for new rxn
m_kdata->m_ropr.push_back(0.0);
@ -613,20 +572,17 @@ namespace Cantera {
m_products.push_back(pk);
m_kdata->m_rkcn.push_back(0.0);
// int nr = r.size();
//m_reactantStoich.add( reactionNumber(), rk);
m_rxnstoich.add(reactionNumber(), r);
if (r.reversible) {
m_rxnstoich.add(reactionNumber(), rk, pk, true);
//m_revProductStoich.add(reactionNumber(), pk);
// m_rxnstoich.add(reactionNumber(), rk, pk, true);
m_dn.push_back(pk.size() - rk.size());
m_revindex.push_back(reactionNumber());
m_nrev++;
}
else {
m_rxnstoich.add(reactionNumber(), rk, pk, false);
//m_irrevProductStoich.add(reactionNumber(), pk);
//m_rxnstoich.add(reactionNumber(), rk, pk, false);
m_dn.push_back(pk.size() - rk.size());
m_irrev.push_back( reactionNumber() );
m_nirrev++;