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

Update comments in Kinetics::addReaction

Browse source
This commit is contained in:
Ray Speth 2014-11-15 00:47:18 +00:00
parent a2c415aaa5
commit 7438e791b5
1 changed files with 15 additions and 1 deletions
Show stats Download patch file Download diff file Expand all files Collapse all files

16
src/kinetics/Kinetics.cpp
View file

@ -215,6 +215,8 @@ std::pair<size_t, size_t> Kinetics::checkDuplicates(bool throw_err) const
for (size_t k = 0; k < nTotalSpecies(); k++) {
string s = kineticsSpeciesName(k);
if (tb1.efficiency(s) * tb2.efficiency(s) != 0.0) {
// non-zero third body efficiencies for species `s` in
// both reactions
thirdBodyOk = false;
break;
}
@ -229,6 +231,8 @@ std::pair<size_t, size_t> Kinetics::checkDuplicates(bool throw_err) const
for (size_t k = 0; k < nTotalSpecies(); k++) {
string s = kineticsSpeciesName(k);
if (tb1.efficiency(s) * tb2.efficiency(s) != 0.0) {
// non-zero third body efficiencies for species `s` in
// both reactions
thirdBodyOk = false;
break;
}
@ -692,9 +696,15 @@ void Kinetics::addReaction(shared_ptr<Reaction> r)
checkReactionBalance(*r);
size_t irxn = nReactions();
size_t irxn = nReactions(); // index of the new reaction
// indices of reactant and product species within this Kinetics object
std::vector<size_t> rk, pk;
// Reactant and product stoichiometric coefficients, such that rstoich[i] is
// the coefficient for species rk[i]
vector_fp rstoich, pstoich;
for (Composition::const_iterator iter = r->reactants.begin();
iter != r->reactants.end();
++iter) {
@ -715,11 +725,15 @@ void Kinetics::addReaction(shared_ptr<Reaction> r)
}
m_products.push_back(pk);
// The default order for each reactant is its stoichiometric coefficient,
// which can be overridden by entries in the Reaction.orders map. rorder[i]
// is the order for species rk[i].
vector_fp rorder = rstoich;
for (Composition::const_iterator iter = r->orders.begin();
iter != r->orders.end();
++iter) {
size_t k = kineticsSpeciesIndex(iter->first);
// Find the index of species k within rk
vector<size_t>::iterator rloc = std::find(rk.begin(), rk.end(), k);
if (rloc != rk.end()) {
rorder[rloc - rk.begin()] = iter->second;