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

changed how global reactions are handled

Browse source
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
Show stats Download patch file Download diff file Expand all files Collapse all files

57
Cantera/src/ReactionStoichMgr.cpp
View file

@ -32,8 +32,8 @@ namespace Cantera {
m_reactants = new StoichManagerN; m_reactants = new StoichManagerN;
m_revproducts = new StoichManagerN; m_revproducts = new StoichManagerN;
m_irrevproducts = 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 // delete the three stoichiometry managers
@ -41,7 +41,7 @@ namespace Cantera {
delete m_reactants; delete m_reactants;
delete m_revproducts; delete m_revproducts;
delete m_irrevproducts; delete m_irrevproducts;
delete m_global; // delete m_global;
} }
@ -63,23 +63,29 @@ namespace Cantera {
vector_int rk; vector_int rk;
doublereal frac; doublereal frac;
bool isfrac = false;
int n, ns, m, nr = r.reactants.size(); int n, ns, m, nr = r.reactants.size();
for (n = 0; n < nr; n++) { for (n = 0; n < nr; n++) {
ns = int(r.rstoich[n]); ns = int(r.rstoich[n]);
frac = r.rstoich[n] - 1.0*int(r.rstoich[n]); frac = r.rstoich[n] - 1.0*int(r.rstoich[n]);
if (frac != 0.0) { if (frac != 0.0) isfrac = true;
throw CanteraError("ReactionStoichMgr::add",
"fractional reactant stoichiometric coefficient not allowed!");
}
for (m = 0; m < ns; m++) { for (m = 0; m < ns; m++) {
rk.push_back(r.reactants[n]); 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; vector_int pk;
bool isfrac = false; isfrac = false;
int np = r.products.size(); int np = r.products.size();
for (n = 0; n < np; n++) { for (n = 0; n < np; n++) {
ns = int(r.pstoich[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", throw CanteraError("ReactionStoichMgr::add",
"fractional product stoichiometric coefficients only allowed " "fractional product stoichiometric coefficients only allowed "
"\nfor irreversible reactions"); "\nfor irreversible reactions");
} }
else { if (pk.size() > 3) {
cout << "adding fractional reaction" << endl; m_revproducts->add(rxn, r.products, m_dummy, r.pstoich);
m_irrevproducts->add(rxn, r.products, r.order, r.pstoich); }
else {
m_revproducts->add(rxn, pk);
} }
} }
else if (r.reversible) { else if (isfrac || pk.size() > 3) {
m_revproducts->add(rxn, pk); m_irrevproducts->add(rxn, r.products, m_dummy, r.pstoich);
} }
else { else {
m_irrevproducts->add(rxn, pk); 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:: void ReactionStoichMgr::
@ -170,7 +164,6 @@ namespace Cantera {
void ReactionStoichMgr:: void ReactionStoichMgr::
multiplyReactants(const doublereal* c, doublereal* r) { multiplyReactants(const doublereal* c, doublereal* r) {
m_reactants->multiply(c, r); m_reactants->multiply(c, r);
m_global->power(c, r);
} }
void ReactionStoichMgr:: void ReactionStoichMgr::