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[Kinetics] Prevent positive feedback in negative species concentrations

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For binary (or higher order) reactions, multiple negative (but small, i.e. with
respect to integration tolerances) species concentrations should not produce
positive reaction rates that would drive those concentrations to even more
negative values.
This commit is contained in:
Ray Speth 2015-08-23 19:29:49 -04:00
parent bb2d1c0993
commit 60b98b362c
1 changed files with 18 additions and 2 deletions
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20
include/cantera/kinetics/StoichManager.h
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@ -220,7 +220,11 @@ public:
}
void multiply(const doublereal* S, doublereal* R) const {
R[m_rxn] *= S[m_ic0] * S[m_ic1];
if (S[m_ic0] < 0 && S[m_ic1] < 0) {
R[m_rxn] = 0;
} else {
R[m_rxn] *= S[m_ic0] * S[m_ic1];
}
}
void incrementReaction(const doublereal* S, doublereal* R) const {
@ -281,7 +285,12 @@ public:
}
void multiply(const doublereal* S, doublereal* R) const {
R[m_rxn] *= S[m_ic0] * S[m_ic1] * S[m_ic2];
if ((S[m_ic0] < 0 && (S[m_ic1] < 0 || S[m_ic2] < 0)) ||
(S[m_ic1] < 0 && S[m_ic2] < 0)) {
R[m_rxn] = 0;
} else {
R[m_rxn] *= S[m_ic0] * S[m_ic1] * S[m_ic2];
}
}
void incrementReaction(const doublereal* S, doublereal* R) const {
@ -357,12 +366,19 @@ public:
void multiply(const doublereal* input, doublereal* output) const {
doublereal oo;
int neg_count = 0;
for (size_t n = 0; n < m_n; n++) {
oo = m_order[n];
if (oo != 0.0) {
if (input[m_ic[n]] < 0) {
neg_count++;
}
output[m_rxn] *= ppow(input[m_ic[n]], oo);
}
}
if (neg_count > 1) {
output[m_rxn] = 0;
}
}
void incrementSpecies(const doublereal* input,