void InterfaceKinetics::checkPartialEquil() {
int i, irxn;
vector_fp dmu(nTotalSpecies(), 0.0);
vector_fp rmu(nReactions(), 0.0);
vector_fp frop(nReactions(), 0.0);
vector_fp rrop(nReactions(), 0.0);
vector_fp netrop(nReactions(), 0.0);
if (m_nrev > 0) {
doublereal rt = GasConstant*thermo(0).temperature();
cout << "T = " << thermo(0).temperature() << " " << rt << endl;
int n, nsp, k, ik=0;
//doublereal rt = GasConstant*thermo(0).temperature();
// doublereal rrt = 1.0/rt;
int np = nPhases();
doublereal delta;
for (n = 0; n < np; n++) {
thermo(n).getChemPotentials(DATA_PTR(dmu) + m_start[n]);
nsp = thermo(n).nSpecies();
for (k = 0; k < nsp; k++) {
delta = Faraday * m_phi[n] * thermo(n).charge(k);
//cout << thermo(n).speciesName(k) << " " << (delta+dmu[ik])/rt << " " << dmu[ik]/rt << endl;
dmu[ik] += delta;
ik++;
}
}
// compute Delta mu^ for all reversible reactions
m_rxnstoich.getRevReactionDelta(m_ii, DATA_PTR(dmu), DATA_PTR(rmu));
getFwdRatesOfProgress(DATA_PTR(frop));
getRevRatesOfProgress(DATA_PTR(rrop));
getNetRatesOfProgress(DATA_PTR(netrop));
for (i = 0; i < m_nrev; i++) {
irxn = m_revindex[i];
cout << "Reaction " << reactionString(irxn)
<< " " << rmu[irxn]/rt << endl;
printf("%12.6e %12.6e %12.6e %12.6e \n",
frop[irxn], rrop[irxn], netrop[irxn],
netrop[irxn]/(frop[irxn] + rrop[irxn]));
}
}
}
std::pair<size_t, size_t> Kinetics::checkDuplicates(bool throw_err) const
{
//! Map of (key indicating participating species) to reaction numbers
std::map<size_t, std::vector<size_t> > participants;
std::vector<std::map<int, double> > net_stoich;
for (size_t i = 0; i < m_reactions.size(); i++) {
// Get data about this reaction
unsigned long int key = 0;
Reaction& R = *m_reactions[i];
net_stoich.emplace_back();
std::map<int, double>& net = net_stoich.back();
for (const auto& sp : R.reactants) {
int k = static_cast<int>(kineticsSpeciesIndex(sp.first));
key += k*(k+1);
net[-1 -k] -= sp.second;
}
for (const auto& sp : R.products) {
int k = static_cast<int>(kineticsSpeciesIndex(sp.first));
key += k*(k+1);
net[1+k] += sp.second;
}
// Compare this reaction to others with similar participants
vector<size_t>& related = participants[key];
for (size_t m = 0; m < related.size(); m++) {
Reaction& other = *m_reactions[related[m]];
if (R.reaction_type != other.reaction_type) {
continue; // different reaction types
} else if (R.duplicate && other.duplicate) {
continue; // marked duplicates
}
doublereal c = checkDuplicateStoich(net_stoich[i], net_stoich[m]);
if (c == 0) {
continue; // stoichiometries differ (not by a multiple)
} else if (c < 0.0 && !R.reversible && !other.reversible) {
continue; // irreversible reactions in opposite directions
} else if (R.reaction_type == FALLOFF_RXN ||
R.reaction_type == CHEMACT_RXN) {
ThirdBody& tb1 = dynamic_cast<FalloffReaction&>(R).third_body;
ThirdBody& tb2 = dynamic_cast<FalloffReaction&>(other).third_body;
bool thirdBodyOk = true;
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;
}
}
if (thirdBodyOk) {
continue; // No overlap in third body efficiencies
}
} else if (R.reaction_type == THREE_BODY_RXN) {
ThirdBody& tb1 = dynamic_cast<ThreeBodyReaction&>(R).third_body;
ThirdBody& tb2 = dynamic_cast<ThreeBodyReaction&>(other).third_body;
bool thirdBodyOk = true;
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;
}
}
if (thirdBodyOk) {
continue; // No overlap in third body efficiencies
}
}
if (throw_err) {
throw CanteraError("installReaction",
"Undeclared duplicate reactions detected:\n"
"Reaction {}: {}\nReaction {}: {}\n",
i+1, other.equation(), m+1, R.equation());
} else {
return {i,m};
}
}
participants[key].push_back(i);
}
return {npos, npos};
}
