void GasKinetics::
getFwdRateConstants(doublereal* kfwd)
{
update_rates_C();
update_rates_T();
// copy rate coefficients into ropf
copy(m_rfn.begin(), m_rfn.end(), m_ropf.begin());
// multiply ropf by enhanced 3b conc for all 3b rxns
if (!concm_3b_values.empty()) {
m_3b_concm.multiply(&m_ropf[0], &concm_3b_values[0]);
}
/*
* This routine is hardcoded to replace some of the values
* of the ropf vector.
*/
if (m_nfall) {
processFalloffReactions();
}
// multiply by perturbation factor
multiply_each(m_ropf.begin(), m_ropf.end(), m_perturb.begin());
for (size_t i = 0; i < m_ii; i++) {
kfwd[i] = m_ropf[i];
}
}
void GasKinetics::updateROP()
{
update_rates_C();
update_rates_T();
if (m_ROP_ok) {
return;
}
// copy rate coefficients into ropf
copy(m_rfn.begin(), m_rfn.end(), m_ropf.begin());
// multiply ropf by enhanced 3b conc for all 3b rxns
if (!concm_3b_values.empty()) {
m_3b_concm.multiply(&m_ropf[0], &concm_3b_values[0]);
}
if (m_nfall) {
processFalloffReactions();
}
// multiply by perturbation factor
multiply_each(m_ropf.begin(), m_ropf.end(), m_perturb.begin());
// copy the forward rates to the reverse rates
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(m_ropr.begin(), m_ropr.end(), m_rkcn.begin());
// multiply ropf by concentration products
m_reactantStoich.multiply(&m_conc[0], &m_ropf[0]);
// for reversible reactions, multiply ropr by concentration products
m_revProductStoich.multiply(&m_conc[0], &m_ropr[0]);
for (size_t j = 0; j != nReactions(); ++j) {
m_ropnet[j] = m_ropf[j] - m_ropr[j];
}
for (size_t i = 0; i < m_rfn.size(); i++) {
AssertFinite(m_rfn[i], "GasKinetics::updateROP",
"m_rfn[" + int2str(i) + "] is not finite.");
AssertFinite(m_ropf[i], "GasKinetics::updateROP",
"m_ropf[" + int2str(i) + "] is not finite.");
AssertFinite(m_ropr[i], "GasKinetics::updateROP",
"m_ropr[" + int2str(i) + "] is not finite.");
}
m_ROP_ok = true;
}
