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Simplified GasKinetics by eliminating class GasKineticsData

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This commit is contained in:
Ray Speth 2012-03-30 23:48:13 +00:00
parent 4650e05404
commit 9adbd2dc8f
4 changed files with 137 additions and 235 deletions
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2
include/cantera/kinetics/GRI_30_Kinetics.h
View file

@ -44,7 +44,7 @@ public:
virtual void getNetProductionRates(doublereal* net) {
gri30_updateROP();
get_wdot(&m_kdata->m_ropnet[0], net);
get_wdot(&m_ropnet[0], net);
}
private:

63
include/cantera/kinetics/GasKinetics.h
View file

@ -32,45 +32,8 @@ namespace Cantera
{
// forward references
class Enhanced3BConc;
class ReactionData;
class GasKineticsData;
class Thermo;
/**
* Holds mechanism-specific data.
*/
class GasKineticsData
{
public:
GasKineticsData();
GasKineticsData(const GasKineticsData& right);
virtual ~GasKineticsData();
GasKineticsData& operator=(const GasKineticsData& right);
doublereal m_logp_ref;
doublereal m_logc_ref;
doublereal m_logStandConc;
vector_fp m_ropf;
vector_fp m_ropr;
vector_fp m_ropnet;
vector_fp m_rfn_low;
vector_fp m_rfn_high;
bool m_ROP_ok;
doublereal m_temp;
vector_fp m_rfn;
vector_fp falloff_work;
vector_fp concm_3b_values;
vector_fp concm_falloff_values;
vector_fp m_rkcn;
};
/**
* Kinetics manager for elementary gas-phase chemistry. This
@ -170,7 +133,7 @@ public:
*/
virtual void getFwdRatesOfProgress(doublereal* fwdROP) {
updateROP();
std::copy(m_kdata->m_ropf.begin(), m_kdata->m_ropf.end(), fwdROP);
std::copy(m_ropf.begin(), m_ropf.end(), fwdROP);
}
/**
@ -181,7 +144,7 @@ public:
*/
virtual void getRevRatesOfProgress(doublereal* revROP) {
updateROP();
std::copy(m_kdata->m_ropr.begin(), m_kdata->m_ropr.end(), revROP);
std::copy(m_ropr.begin(), m_ropr.end(), revROP);
}
/**
@ -192,7 +155,7 @@ public:
*/
virtual void getNetRatesOfProgress(doublereal* netROP) {
updateROP();
std::copy(m_kdata->m_ropnet.begin(), m_kdata->m_ropnet.end(), netROP);
std::copy(m_ropnet.begin(), m_ropnet.end(), netROP);
}
@ -443,7 +406,25 @@ protected:
std::vector<std::string> m_rxneqn;
GasKineticsData* m_kdata;
//! @name Reaction rate data
//!@{
doublereal m_logp_ref;
doublereal m_logc_ref;
doublereal m_logStandConc;
vector_fp m_ropf;
vector_fp m_ropr;
vector_fp m_ropnet;
vector_fp m_rfn_low;
vector_fp m_rfn_high;
bool m_ROP_ok;
doublereal m_temp;
vector_fp m_rfn;
vector_fp falloff_work;
vector_fp concm_3b_values;
vector_fp concm_falloff_values;
vector_fp m_rkcn;
//!@}
vector_fp m_conc;
void processFalloffReactions();

34
src/kinetics/GRI_30_Kinetics.cpp
View file

@ -32,16 +32,15 @@ void GRI_30_Kinetics::
gri30_update_rates_T()
{
doublereal T = thermo().temperature();
//if (fabs(T - m_kdata->m_temp) > m_dt_threshold) {
doublereal logT = log(T);
m_kdata->m_logc_ref = m_kdata->m_logp_ref - logT;
update_rates(T, logT, &m_kdata->m_rfn[0]);
m_falloff_low_rates.update(T, logT, &m_kdata->m_rfn_low[0]);
m_falloff_high_rates.update(T, logT, &m_kdata->m_rfn_high[0]);
m_falloffn.updateTemp(T, &m_kdata->falloff_work[0]);
m_kdata->m_temp = T;
m_logc_ref = m_logp_ref - logT;
update_rates(T, logT, &m_rfn[0]);
m_falloff_low_rates.update(T, logT, &m_rfn_low[0]);
m_falloff_high_rates.update(T, logT, &m_rfn_high[0]);
m_falloffn.updateTemp(T, &falloff_work[0]);
m_temp = T;
gri30_updateKc();
m_kdata->m_ROP_ok = false;
m_ROP_ok = false;
//}
};
@ -52,11 +51,10 @@ gri30_update_rates_T()
*/
void GRI_30_Kinetics::gri30_updateKc()
{
doublereal* rkc = &m_kdata->m_rkcn[0];
const doublereal* a =
&((IdealGasPhase*)m_thermo[0])->expGibbs_RT_ref()[0];
doublereal exp_c_ref = exp(m_kdata->m_logc_ref);
update_kc(a, exp_c_ref, rkc);
doublereal exp_c_ref = exp(m_logc_ref);
update_kc(a, exp_c_ref, &m_rkcn[0]);
}
@ -66,21 +64,21 @@ void GRI_30_Kinetics::gri30_updateROP()
gri30_update_rates_T();
_update_rates_C();
if (m_kdata->m_ROP_ok) {
if (m_ROP_ok) {
return;
}
const vector_fp& rf = m_kdata->m_rfn;
const vector_fp& rkc = m_kdata->m_rkcn;
vector_fp& ropf = m_kdata->m_ropf;
vector_fp& ropnet = m_kdata->m_ropnet;
const vector_fp& rf = m_rfn;
const vector_fp& rkc = m_rkcn;
vector_fp& ropf = m_ropf;
vector_fp& ropnet = m_ropnet;
copy(rf.begin(), rf.end(), ropf.begin());
m_3b_concm.multiply(&ropf[0], &m_kdata->concm_3b_values[0]);
m_3b_concm.multiply(&ropf[0], &concm_3b_values[0]);
processFalloffReactions();
multiply_each(ropf.begin(), ropf.end(), m_perturb.begin());
eval_ropnet(&m_conc[0], &ropf[0], &rkc[0], &ropnet[0]);
m_kdata->m_ROP_ok = true;
m_ROP_ok = true;
}

273
src/kinetics/GasKinetics.cpp
View file

@ -14,63 +14,12 @@
#include "cantera/kinetics/ThirdBodyMgr.h"
#include "cantera/kinetics/RateCoeffMgr.h"
//#include "../user/grirxnstoich.h"
#include <iostream>
using namespace std;
namespace Cantera
{
//====================================================================================================================
GasKineticsData::GasKineticsData() :
m_logp_ref(0.0),
m_logc_ref(0.0),
m_logStandConc(0.0),
m_ROP_ok(false),
m_temp(0.0)
{
}
//====================================================================================================================
GasKineticsData::GasKineticsData(const GasKineticsData& right) :
m_logp_ref(0.0),
m_logc_ref(0.0),
m_logStandConc(0.0),
m_ROP_ok(false),
m_temp(0.0)
{
*this = right;
}
//====================================================================================================================
GasKineticsData::~GasKineticsData()
{
}
//====================================================================================================================
GasKineticsData& GasKineticsData::operator=(const GasKineticsData& right)
{
if (this == &right) {
return *this;
}
m_logp_ref = right.m_logp_ref;
m_logc_ref = right.m_logc_ref;
m_logStandConc = right.m_logStandConc;
m_ropf = right.m_ropf;
m_ropr = right.m_ropr;
m_ropnet = right.m_ropnet;
m_rfn_low = right.m_rfn_low;
m_rfn_high = right.m_rfn_high;
m_ROP_ok = right.m_ROP_ok;
m_temp = right.m_temp;
m_rfn = right.m_rfn;
falloff_work = right.falloff_work;
concm_3b_values = right.concm_3b_values;
concm_falloff_values = right.concm_falloff_values;
m_rkcn = right.m_rkcn;
return *this;
}
//====================================================================================================================
/*
* Construct an empty reaction mechanism.
@ -81,13 +30,17 @@ GasKinetics(thermo_t* thermo) :
m_nfall(0),
m_nirrev(0),
m_nrev(0),
m_logp_ref(0.0),
m_logc_ref(0.0),
m_logStandConc(0.0),
m_ROP_ok(false),
m_temp(0.0),
m_finalized(false)
{
if (thermo != 0) {
addPhase(*thermo);
}
m_kdata = new GasKineticsData();
m_kdata->m_temp = 0.0;
m_temp = 0.0;
m_rxnstoich = new ReactionStoichMgr();
}
@ -97,17 +50,20 @@ GasKinetics::GasKinetics(const GasKinetics& right) :
m_nfall(0),
m_nirrev(0),
m_nrev(0),
m_logp_ref(0.0),
m_logc_ref(0.0),
m_logStandConc(0.0),
m_ROP_ok(false),
m_temp(0.0),
m_finalized(false)
{
m_kdata = new GasKineticsData();
m_kdata->m_temp = 0.0;
m_temp = 0.0;
m_rxnstoich = new ReactionStoichMgr();
*this = right;
}
//====================================================================================================================
GasKinetics::~GasKinetics()
{
delete m_kdata;
delete m_rxnstoich;
}
//====================================================================================================================
@ -146,7 +102,21 @@ GasKinetics& GasKinetics::operator=(const GasKinetics& right)
m_revindex = right.m_revindex;
m_rxneqn = right.m_rxneqn;
*m_kdata = *(right.m_kdata);
m_logp_ref = right.m_logp_ref;
m_logc_ref = right.m_logc_ref;
m_logStandConc = right.m_logStandConc;
m_ropf = right.m_ropf;
m_ropr = right.m_ropr;
m_ropnet = right.m_ropnet;
m_rfn_low = right.m_rfn_low;
m_rfn_high = right.m_rfn_high;
m_ROP_ok = right.m_ROP_ok;
m_temp = right.m_temp;
m_rfn = right.m_rfn;
falloff_work = right.falloff_work;
concm_3b_values = right.concm_3b_values;
concm_falloff_values = right.concm_falloff_values;
m_rkcn = right.m_rkcn;
m_conc = right.m_conc;
m_grt = right.m_grt;
@ -192,30 +162,30 @@ void GasKinetics::
_update_rates_T()
{
doublereal T = thermo().temperature();
m_kdata->m_logStandConc = log(thermo().standardConcentration());
m_logStandConc = log(thermo().standardConcentration());
doublereal logT = log(T);
if (!m_kdata->m_rfn.empty()) {
m_rates.update(T, logT, &m_kdata->m_rfn[0]);
if (!m_rfn.empty()) {
m_rates.update(T, logT, &m_rfn[0]);
}
if (!m_kdata->m_rfn_low.empty()) {
m_falloff_low_rates.update(T, logT, &m_kdata->m_rfn_low[0]);
m_falloff_high_rates.update(T, logT, &m_kdata->m_rfn_high[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 (!m_kdata->falloff_work.empty()) {
m_falloffn.updateTemp(T, &m_kdata->falloff_work[0]);
if (!falloff_work.empty()) {
m_falloffn.updateTemp(T, &falloff_work[0]);
}
if (m_plog_rates.nReactions()) {
m_plog_rates.update(T, logT, &m_kdata->m_rfn[0]);
m_plog_rates.update(T, logT, &m_rfn[0]);
}
if (m_cheb_rates.nReactions()) {
m_cheb_rates.update(T, logT, &m_kdata->m_rfn[0]);
m_cheb_rates.update(T, logT, &m_rfn[0]);
}
m_kdata->m_temp = T;
m_temp = T;
updateKc();
m_kdata->m_ROP_ok = false;
m_ROP_ok = false;
};
//====================================================================================================================
@ -227,14 +197,13 @@ _update_rates_C()
doublereal ctot = thermo().molarDensity();
// 3-body reactions
if (!m_kdata->concm_3b_values.empty()) {
m_3b_concm.update(m_conc, ctot, &m_kdata->concm_3b_values[0]);
if (!concm_3b_values.empty()) {
m_3b_concm.update(m_conc, ctot, &concm_3b_values[0]);
}
// Falloff reactions
if (!m_kdata->concm_falloff_values.empty()) {
m_falloff_concm.update(m_conc, ctot,
&m_kdata->concm_falloff_values[0]);
if (!concm_falloff_values.empty()) {
m_falloff_concm.update(m_conc, ctot, &concm_falloff_values[0]);
}
double logP = log(thermo().pressure());
@ -249,7 +218,7 @@ _update_rates_C()
m_cheb_rates.update_C(&logP);
}
m_kdata->m_ROP_ok = false;
m_ROP_ok = false;
}
//====================================================================================================================
/**
@ -257,23 +226,20 @@ _update_rates_C()
*/
void GasKinetics::updateKc()
{
vector_fp& m_rkc = m_kdata->m_rkcn;
thermo().getStandardChemPotentials(&m_grt[0]);
fill(m_rkc.begin(), m_rkc.end(), 0.0);
fill(m_rkcn.begin(), m_rkcn.end(), 0.0);
// compute Delta G^0 for all reversible reactions
m_rxnstoich->getRevReactionDelta(m_ii, &m_grt[0], &m_rkc[0]);
m_rxnstoich->getRevReactionDelta(m_ii, &m_grt[0], &m_rkcn[0]);
doublereal logStandConc = m_kdata->m_logStandConc;
doublereal rrt = 1.0/(GasConstant * thermo().temperature());
for (size_t i = 0; i < m_nrev; i++) {
size_t irxn = m_revindex[i];
m_rkc[irxn] = exp(m_rkc[irxn]*rrt - m_dn[irxn]*logStandConc);
m_rkcn[irxn] = exp(m_rkcn[irxn]*rrt - m_dn[irxn]*m_logStandConc);
}
for (size_t i = 0; i != m_nirrev; ++i) {
m_rkc[ m_irrev[i] ] = 0.0;
m_rkcn[ m_irrev[i] ] = 0.0;
}
}
//====================================================================================================================
@ -284,23 +250,20 @@ void GasKinetics::updateKc()
void GasKinetics::getEquilibriumConstants(doublereal* kc)
{
_update_rates_T();
vector_fp& rkc = m_kdata->m_rkcn;
//thermo().getGibbs_RT(m_grt.begin());
thermo().getStandardChemPotentials(&m_grt[0]);
fill(rkc.begin(), rkc.end(), 0.0);
fill(m_rkcn.begin(), m_rkcn.end(), 0.0);
// compute Delta G^0 for all reactions
m_rxnstoich->getReactionDelta(m_ii, &m_grt[0], &rkc[0]);
m_rxnstoich->getReactionDelta(m_ii, &m_grt[0], &m_rkcn[0]);
doublereal logStandConc = m_kdata->m_logStandConc;
doublereal rrt = 1.0/(GasConstant * thermo().temperature());
for (size_t i = 0; i < m_ii; i++) {
kc[i] = exp(-rkc[i]*rrt + m_dn[i]*logStandConc);
kc[i] = exp(-m_rkcn[i]*rrt + m_dn[i]*m_logStandConc);
}
// force an update of T-dependent properties, so that m_rkcn will
// be updated before it is used next.
m_kdata->m_temp = 0.0;
m_temp = 0.0;
}
//====================================================================================================================
/**
@ -480,7 +443,7 @@ void GasKinetics::getDeltaSSEntropy(doublereal* deltaS)
void GasKinetics::getNetProductionRates(doublereal* net)
{
updateROP();
m_rxnstoich->getNetProductionRates(m_kk, &m_kdata->m_ropnet[0], net);
m_rxnstoich->getNetProductionRates(m_kk, &m_ropnet[0], net);
}
//====================================================================================================================
// Return the species creation rates
@ -496,7 +459,7 @@ void GasKinetics::getNetProductionRates(doublereal* net)
void GasKinetics::getCreationRates(doublereal* cdot)
{
updateROP();
m_rxnstoich->getCreationRates(m_kk, &m_kdata->m_ropf[0], &m_kdata->m_ropr[0], cdot);
m_rxnstoich->getCreationRates(m_kk, &m_ropf[0], &m_ropr[0], cdot);
}
//====================================================================================================================
// Return a vector of the species destruction rates
@ -514,34 +477,27 @@ void GasKinetics::getCreationRates(doublereal* cdot)
void GasKinetics::getDestructionRates(doublereal* ddot)
{
updateROP();
m_rxnstoich->getDestructionRates(m_kk, &m_kdata->m_ropf[0], &m_kdata->m_ropr[0], ddot);
m_rxnstoich->getDestructionRates(m_kk, &m_ropf[0], &m_ropr[0], ddot);
}
//====================================================================================================================
void GasKinetics::processFalloffReactions()
{
const vector_fp& fc = m_kdata->concm_falloff_values;
const vector_fp& m_rf_low = m_kdata->m_rfn_low;
const vector_fp& m_rf_high = m_kdata->m_rfn_high;
// use m_ropr for temporary storage of reduced pressure
vector_fp& pr = m_kdata->m_ropr;
vector_fp& ropf = m_kdata->m_ropf;
vector_fp& pr = m_ropr;
for (size_t i = 0; i < m_nfall; i++) {
pr[i] = fc[i] * m_rf_low[i] / m_rf_high[i];
pr[i] = concm_falloff_values[i] * m_rfn_low[i] / m_rfn_high[i];
}
double* falloff_work =
(m_kdata->falloff_work.empty()) ? 0 : &m_kdata->falloff_work[0];
m_falloffn.pr_to_falloff(&pr[0], falloff_work);
double* work = (falloff_work.empty()) ? 0 : &falloff_work[0];
m_falloffn.pr_to_falloff(&pr[0], work);
for (size_t i = 0; i < m_nfall; i++) {
pr[i] *= m_rf_high[i];
pr[i] *= m_rfn_high[i];
}
scatter_copy(pr.begin(), pr.begin() + m_nfall,
ropf.begin(), m_fallindx.begin());
m_ropf.begin(), m_fallindx.begin());
}
//====================================================================================================================
@ -550,22 +506,16 @@ void GasKinetics::updateROP()
_update_rates_C();
_update_rates_T();
if (m_kdata->m_ROP_ok) {
if (m_ROP_ok) {
return;
}
const vector_fp& rf = m_kdata->m_rfn;
const vector_fp& m_rkc = m_kdata->m_rkcn;
vector_fp& ropf = m_kdata->m_ropf;
vector_fp& ropr = m_kdata->m_ropr;
vector_fp& ropnet = m_kdata->m_ropnet;
// copy rate coefficients into ropf
copy(rf.begin(), rf.end(), ropf.begin());
copy(m_rfn.begin(), m_rfn.end(), m_ropf.begin());
// multiply ropf by enhanced 3b conc for all 3b rxns
if (!m_kdata->concm_3b_values.empty()) {
m_3b_concm.multiply(&ropf[0], &m_kdata->concm_3b_values[0]);
if (!concm_3b_values.empty()) {
m_3b_concm.multiply(&m_ropf[0], &concm_3b_values[0]);
}
if (m_nfall) {
@ -573,30 +523,30 @@ void GasKinetics::updateROP()
}
// multiply by perturbation factor
multiply_each(ropf.begin(), ropf.end(), m_perturb.begin());
multiply_each(m_ropf.begin(), m_ropf.end(), m_perturb.begin());
// copy the forward rates to the reverse rates
copy(ropf.begin(), ropf.end(), ropr.begin());
copy(m_ropf.begin(), m_ropf.end(), m_ropr.begin());
// for reverse rates computed from thermochemistry, multiply
// the forward rates copied into m_ropr by the reciprocals of
// the equilibrium constants
multiply_each(ropr.begin(), ropr.end(), m_rkc.begin());
multiply_each(m_ropr.begin(), m_ropr.end(), m_rkcn.begin());
// multiply ropf by concentration products
m_rxnstoich->multiplyReactants(&m_conc[0], &ropf[0]);
m_rxnstoich->multiplyReactants(&m_conc[0], &m_ropf[0]);
//m_reactantStoich.multiply(m_conc.begin(), ropf.begin());
// for reversible reactions, multiply ropr by concentration
// products
m_rxnstoich->multiplyRevProducts(&m_conc[0], &ropr[0]);
m_rxnstoich->multiplyRevProducts(&m_conc[0], &m_ropr[0]);
//m_revProductStoich.multiply(m_conc.begin(), ropr.begin());
for (size_t j = 0; j != m_ii; ++j) {
ropnet[j] = ropf[j] - ropr[j];
m_ropnet[j] = m_ropf[j] - m_ropr[j];
}
m_kdata->m_ROP_ok = true;
m_ROP_ok = true;
}
//====================================================================================================================
/**
@ -614,13 +564,11 @@ getFwdRateConstants(doublereal* kfwd)
_update_rates_T();
// copy rate coefficients into ropf
const vector_fp& rf = m_kdata->m_rfn;
vector_fp& ropf = m_kdata->m_ropf;
copy(rf.begin(), rf.end(), ropf.begin());
copy(m_rfn.begin(), m_rfn.end(), m_ropf.begin());
// multiply ropf by enhanced 3b conc for all 3b rxns
if (!m_kdata->concm_3b_values.empty()) {
m_3b_concm.multiply(&ropf[0], &m_kdata->concm_3b_values[0]);
if (!concm_3b_values.empty()) {
m_3b_concm.multiply(&m_ropf[0], &concm_3b_values[0]);
}
/*
@ -632,10 +580,10 @@ getFwdRateConstants(doublereal* kfwd)
}
// multiply by perturbation factor
multiply_each(ropf.begin(), ropf.end(), m_perturb.begin());
multiply_each(m_ropf.begin(), m_ropf.end(), m_perturb.begin());
for (size_t i = 0; i < m_ii; i++) {
kfwd[i] = ropf[i];
kfwd[i] = m_ropf[i];
}
}
//====================================================================================================================
@ -661,18 +609,14 @@ getRevRateConstants(doublereal* krev, bool doIrreversible)
getFwdRateConstants(krev);
if (doIrreversible) {
doublereal* tmpKc = &m_kdata->m_ropnet[0];
getEquilibriumConstants(tmpKc);
getEquilibriumConstants(&m_ropnet[0]);
for (size_t i = 0; i < m_ii; i++) {
krev[i] /= tmpKc[i];
krev[i] /= m_ropnet[i];
}
} else {
/*
* m_rkc[] is zero for irreversibly reactions
*/
const vector_fp& m_rkc = m_kdata->m_rkcn;
// m_rkcn[] is zero for irreversible reactions
for (size_t i = 0; i < m_ii; i++) {
krev[i] *= m_rkc[i];
krev[i] *= m_rkcn[i];
}
}
}
@ -714,14 +658,14 @@ addFalloffReaction(ReactionData& r)
// install high and low rate coeff calculators
// and add constant terms to high and low rate coeff value vectors
size_t iloc = m_falloff_high_rates.install(m_nfall, r);
m_kdata->m_rfn_high.push_back(r.rateCoeffParameters[0]);
m_rfn_high.push_back(r.rateCoeffParameters[0]);
std::swap(r.rateCoeffParameters, r.auxRateCoeffParameters);
m_falloff_low_rates.install(m_nfall, r);
m_kdata->m_rfn_low.push_back(r.rateCoeffParameters[0]);
m_rfn_low.push_back(r.rateCoeffParameters[0]);
// add a dummy entry in m_rf, where computed falloff
// rate coeff will be put
m_kdata->m_rfn.push_back(0.0);
m_rfn.push_back(0.0);
// add this reaction number to the list of
// falloff reactions
@ -749,13 +693,11 @@ addFalloffReaction(ReactionData& r)
void GasKinetics::
addElementaryReaction(ReactionData& r)
{
size_t iloc;
// install rate coeff calculator
iloc = m_rates.install(reactionNumber(), r);
size_t iloc = m_rates.install(reactionNumber(), r);
// add constant term to rate coeff value vector
m_kdata->m_rfn.push_back(r.rateCoeffParameters[0]);
m_rfn.push_back(r.rateCoeffParameters[0]);
// forward rxn order equals number of reactants
m_fwdOrder.push_back(r.reactants.size());
@ -766,12 +708,11 @@ addElementaryReaction(ReactionData& r)
void GasKinetics::
addThreeBodyReaction(ReactionData& r)
{
size_t iloc;
// install rate coeff calculator
iloc = m_rates.install(reactionNumber(), r);
size_t iloc = m_rates.install(reactionNumber(), r);
// add constant term to rate coeff value vector
m_kdata->m_rfn.push_back(r.rateCoeffParameters[0]);
m_rfn.push_back(r.rateCoeffParameters[0]);
// forward rxn order equals number of reactants + 1
m_fwdOrder.push_back(r.reactants.size() + 1);
@ -788,7 +729,7 @@ void GasKinetics::addPlogReaction(ReactionData& r)
size_t iloc = m_plog_rates.install(reactionNumber(), r);
// add a dummy entry in m_rfn, where computed rate coeff will be put
m_kdata->m_rfn.push_back(0.0);
m_rfn.push_back(0.0);
m_fwdOrder.push_back(r.reactants.size());
registerReaction(reactionNumber(), PLOG_RXN, iloc);
@ -800,7 +741,7 @@ void GasKinetics::addChebyshevReaction(ReactionData& r)
size_t iloc = m_cheb_rates.install(reactionNumber(), r);
// add a dummy entry in m_rfn, where computed rate coeff will be put
m_kdata->m_rfn.push_back(0.0);
m_rfn.push_back(0.0);
m_fwdOrder.push_back(r.reactants.size());
registerReaction(reactionNumber(), CHEBYSHEV_RXN, iloc);
@ -808,9 +749,9 @@ void GasKinetics::addChebyshevReaction(ReactionData& r)
void GasKinetics::installReagents(const ReactionData& r)
{
m_kdata->m_ropf.push_back(0.0); // extend by one for new rxn
m_kdata->m_ropr.push_back(0.0);
m_kdata->m_ropnet.push_back(0.0);
m_ropf.push_back(0.0); // extend by one for new rxn
m_ropr.push_back(0.0);
m_ropnet.push_back(0.0);
size_t n, ns, m;
doublereal nsFlt;
doublereal reactantGlobalOrder = 0.0;
@ -856,9 +797,7 @@ void GasKinetics::installReagents(const ReactionData& r)
}
}
m_products.push_back(pk);
m_kdata->m_rkcn.push_back(0.0);
m_rkcn.push_back(0.0);
m_rxnstoich->add(reactionNumber(), r);
if (r.reversible) {
@ -892,31 +831,15 @@ void GasKinetics::init()
m_prxn.resize(m_kk);
m_conc.resize(m_kk);
m_grt.resize(m_kk);
m_kdata->m_logp_ref = log(thermo().refPressure()) - log(GasConstant);
m_logp_ref = log(thermo().refPressure()) - log(GasConstant);
}
//====================================================================================================================
void GasKinetics::finalize()
{
if (!m_finalized) {
// int i, j, nr, np;
m_kdata->falloff_work.resize(
static_cast<size_t>(m_falloffn.workSize()));
m_kdata->concm_3b_values.resize(
static_cast<size_t>(m_3b_concm.workSize()));
m_kdata->concm_falloff_values.resize(
static_cast<size_t>(m_falloff_concm.workSize()));
// for (i = 0; i < m_ii; i++) {
// nr = m_reactants[i].size();
// for (j = 0; j < nr; j++) {
// m_rstoich[i][m_reactants[i][j]]++;
// }
// np = m_products[i].size();
// for (j = 0; j < np; j++) {
// m_pstoich[i][m_products[i][j]]++;
// }
// }
//m_rxnstoich->write("c.cpp");
falloff_work.resize(m_falloffn.workSize());
concm_3b_values.resize(m_3b_concm.workSize());
concm_falloff_values.resize(m_falloff_concm.workSize());
m_finalized = true;
}
}