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changed how global reactions are handled

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This commit is contained in:
Dave Goodwin 2005-07-25 03:54:55 +00:00
parent 6844a24c67
commit f4889d7bf2
1 changed files with 25 additions and 32 deletions
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57
Cantera/src/ReactionStoichMgr.cpp
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@ -32,8 +32,8 @@ namespace Cantera {
m_reactants = new StoichManagerN;
m_revproducts = new StoichManagerN;
m_irrevproducts = new StoichManagerN;
m_global = new StoichManagerN;
//m_global = new StoichManagerN;
m_dummy.resize(10,1.0);
}
// delete the three stoichiometry managers
@ -41,7 +41,7 @@ namespace Cantera {
delete m_reactants;
delete m_revproducts;
delete m_irrevproducts;
delete m_global;
// delete m_global;
}
@ -63,23 +63,29 @@ namespace Cantera {
vector_int rk;
doublereal frac;
bool isfrac = false;
int n, ns, m, nr = r.reactants.size();
for (n = 0; n < nr; n++) {
ns = int(r.rstoich[n]);
frac = r.rstoich[n] - 1.0*int(r.rstoich[n]);
if (frac != 0.0) {
throw CanteraError("ReactionStoichMgr::add",
"fractional reactant stoichiometric coefficient not allowed!");
}
if (frac != 0.0) isfrac = true;
for (m = 0; m < ns; m++) {
rk.push_back(r.reactants[n]);
}
}
m_reactants->add( rxn, rk);
// if the reaction has fractional stoichiometric coefficients
// or specified reaction orders, then add it in a ma
if (isfrac || r.global || rk.size() > 3) {
m_reactants->add(rxn, r.reactants, r.order, r.rstoich);
}
else {
m_reactants->add( rxn, rk);
}
vector_int pk;
bool isfrac = false;
isfrac = false;
int np = r.products.size();
for (n = 0; n < np; n++) {
ns = int(r.pstoich[n]);
@ -90,37 +96,25 @@ namespace Cantera {
}
}
if (isfrac) {
if (r.reversible) {
if (r.reversible) {
if (isfrac) {
throw CanteraError("ReactionStoichMgr::add",
"fractional product stoichiometric coefficients only allowed "
"\nfor irreversible reactions");
}
else {
cout << "adding fractional reaction" << endl;
m_irrevproducts->add(rxn, r.products, r.order, r.pstoich);
if (pk.size() > 3) {
m_revproducts->add(rxn, r.products, m_dummy, r.pstoich);
}
else {
m_revproducts->add(rxn, pk);
}
}
else if (r.reversible) {
m_revproducts->add(rxn, pk);
else if (isfrac || pk.size() > 3) {
m_irrevproducts->add(rxn, r.products, m_dummy, r.pstoich);
}
else {
m_irrevproducts->add(rxn, pk);
}
// if the reaction is a global one, then add it to the global
// stoichiometry manager. The reaction was added to
// m_reactants above, but this will compute the rate using
// stoichiometric coefficients. The global stoich manager then
// corrects this, using orders that are the difference between
// the true order and the reactant stoichiometric coefficient.
if (r.global) {
vector_fp delta_order(nr,0.0);
for (n = 0; n < nr; n++) {
delta_order[n] = r.order[n] - r.rstoich[n];
}
m_global->add(rxn, r.reactants, delta_order);
}
}
void ReactionStoichMgr::
@ -170,7 +164,6 @@ namespace Cantera {
void ReactionStoichMgr::
multiplyReactants(const doublereal* c, doublereal* r) {
m_reactants->multiply(c, r);
m_global->power(c, r);
}
void ReactionStoichMgr::