void Kinetics::getDestructionRates(doublereal* ddot)
{
updateROP();
fill(ddot, ddot + m_kk, 0.0);
// the reverse direction destroys products in reversible reactions
m_revProductStoich.incrementSpecies(m_ropr.data(), ddot);
// the forward direction destroys reactants
m_reactantStoich.incrementSpecies(m_ropf.data(), ddot);
}
void Kinetics::getNetProductionRates(doublereal* net)
{
updateROP();
fill(net, net + m_kk, 0.0);
// products are created for positive net rate of progress
m_revProductStoich.incrementSpecies(m_ropnet.data(), net);
m_irrevProductStoich.incrementSpecies(m_ropnet.data(), net);
// reactants are destroyed for positive net rate of progress
m_reactantStoich.decrementSpecies(m_ropnet.data(), net);
}
/**
* Compute the forward rate constants.
*/
void InterfaceKinetics::getFwdRateConstants(doublereal* kfwd) {
updateROP();
const vector_fp& rf = m_kdata->m_rfn;
// copy rate coefficients into kfwd
copy(rf.begin(), rf.end(), kfwd);
// multiply by perturbation factor
multiply_each(kfwd, kfwd + nReactions(), m_perturb.begin());
}
void Kinetics::getCreationRates(double* cdot)
{
updateROP();
// zero out the output array
fill(cdot, cdot + m_kk, 0.0);
// the forward direction creates product species
m_revProductStoich.incrementSpecies(m_ropf.data(), cdot);
m_irrevProductStoich.incrementSpecies(m_ropf.data(), cdot);
// the reverse direction creates reactant species
m_reactantStoich.incrementSpecies(m_ropr.data(), cdot);
}
/*
* Compute the exchange current densities in A/m^2.
* The exchange current density is the quotient of the
* forward rate constant and the equilibrium constant
* to the beta power. The contribution of the
* concentrations is not included in this computation.
* For non electrochemical reactions (those with no beta),
* the geometric mean between the forward and reverse
* reactions is returned in analogy.
*/
void InterfaceKinetics::getExchangeCurrentDensities(doublereal* i0) {
updateROP();
const vector_fp& rf = m_kdata->m_rfn;
const vector_fp& rkc= m_kdata->m_rkcn;
// copy rate coefficients into i0
copy(rf.begin(), rf.end(), i0);
int nct = m_ctrxn.size();
for (int i = 0; i < nct; i++) {
int irxn = m_ctrxn[i];
if (m_beta[irxn] > 0.0)
i0[irxn] *= pow(rkc[irxn], m_beta[irxn]);
else
// for non electrochemical reactions, the geometric mean between the forward and reverse reactions is interesting.
//i0[irxn] = 0.0;
i0[irxn] *= pow( rkc[irxn], 0.5 );
}
return;
}
/*
* Species net production rates [kmol/m^2/s]. Return the species
* net production rates (creation - destruction) in array
* wdot, which must be dimensioned at least as large as the
* total number of species in all phases of the kinetics
* model
*
* @param net Vector of species production rates.
* units kmol m-d s-1, where d is dimension.
*/
void InterfaceKinetics::getNetProductionRates(doublereal* net) {
updateROP();
m_rxnstoich.getNetProductionRates(m_kk,
&m_kdata->m_ropnet[0],
net);
}
/*
* Return the species destruction rates in array ddot, which must be
* dimensioned at least as large as the total number of
* species in all phases of the kinetics model
*/
void InterfaceKinetics::getDestructionRates(doublereal* ddot) {
updateROP();
m_rxnstoich.getDestructionRates(m_kk, &m_kdata->m_ropf[0],
&m_kdata->m_ropr[0], ddot);
}
/*
* Species creation rates [kmol/m^3]. Return the species
* creation rates in array cdot, which must be
* dimensioned at least as large as the total number of
* species.
*
* @param cdot Array of species production rates.
* units kmol m-3 s-1
*/
void GasKinetics::getCreationRates(doublereal* cdot)
{
updateROP();
m_rxnstoich.getCreationRates(m_kk, &m_ropf[0], &m_ropr[0], cdot);
}
void Kinetics::getNetRatesOfProgress(doublereal* netROP)
{
updateROP();
std::copy(m_ropnet.begin(), m_ropnet.end(), netROP);
}
void Kinetics::getRevRatesOfProgress(doublereal* revROP)
{
updateROP();
std::copy(m_ropr.begin(), m_ropr.end(), revROP);
}
void Kinetics::getFwdRatesOfProgress(doublereal* fwdROP)
{
updateROP();
std::copy(m_ropf.begin(), m_ropf.end(), fwdROP);
}