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[Kinetics] Check Reaction objects for orders on reversible reactions

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This commit is contained in:
Ray Speth 2014-11-15 00:47:13 +00:00
parent 82fbff7a05
commit e3022a8057
2 changed files with 22 additions and 0 deletions
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9
src/kinetics/Kinetics.cpp
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@ -653,6 +653,15 @@ void Kinetics::addReaction(shared_ptr<Reaction> r)
{ {
r->validateRateConstant(); r->validateRateConstant();
// If reaction orders are specified, then this reaction does not follow
// mass-action kinetics, and is not an elementary reaction. So check that it
// is not reversible, since computing the reverse rate from thermochemistry
// only works for elementary reactions.
if (r->reversible && !r->orders.empty()) {
throw CanteraError("Kinetics::addReaction", "Reaction orders may only "
"be given for irreversible reactions");
}
// Check for undeclared species // Check for undeclared species
for (Composition::const_iterator iter = r->reactants.begin(); for (Composition::const_iterator iter = r->reactants.begin();
iter != r->reactants.end(); iter != r->reactants.end();

13
test/kinetics/kineticsFromScratch.cpp
View file

@ -249,6 +249,19 @@ TEST_F(KineticsFromScratch, allow_negative_A)
ASSERT_EQ((size_t) 1, kin.nReactions()); ASSERT_EQ((size_t) 1, kin.nReactions());
} }
TEST_F(KineticsFromScratch, invalid_reversible_with_orders)
{
Composition reac = parseCompString("O:1 H2:1");
Composition prod = parseCompString("H:1 OH:1");
Arrhenius rate(3.87e1, 2.7, 6260.0 / GasConst_cal_mol_K);
shared_ptr<ElementaryReaction> R(new ElementaryReaction(reac, prod, rate));
R->orders["H2"] = 0.5;
ASSERT_THROW(kin.addReaction(R), CanteraError);
ASSERT_EQ(0, kin.nReactions());
}
class InterfaceKineticsFromScratch : public testing::Test class InterfaceKineticsFromScratch : public testing::Test
{ {
public: public: