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[Kinetics] Fix handling of integral, explicit reaction orders

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If any of the reaction orders differ from the corresponding stoichiometric
coefficients, the reaction needs to be handled as the general case, instead of
just when the orders are non-integral.
This commit is contained in:
Ray Speth 2015-06-22 11:56:56 -04:00
parent 6f7241b08b
commit 4efad93a6d
4 changed files with 29 additions and 4 deletions
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2
include/cantera/kinetics/StoichManager.h
View file

@ -771,7 +771,7 @@ public:
}
bool frac = false;
for (size_t n = 0; n < stoich.size(); n++) {
if (fmod(stoich[n], 1.0) || fmod(order[n], 1.0)) {
if (fmod(stoich[n], 1.0) || stoich[n] != order[n]) {
frac = true;
break;
}

7
interfaces/cython/cantera/test/test_kinetics.py
View file

@ -426,8 +426,8 @@ class ExplicitForwardOrderTest(utilities.CanteraTest):
def test_irreversibility(self):
# Reactions are irreversible
Rr = self.gas.reverse_rate_constants
self.assertEqual(Rr[0], 0.0)
self.assertEqual(Rr[1], 0.0)
for i in range(3):
self.assertEqual(Rr[i], 0.0)
def test_rateConstants(self):
# species order: [H, AR, R1A, R1B, P1]
@ -436,6 +436,7 @@ class ExplicitForwardOrderTest(utilities.CanteraTest):
kf = self.gas.forward_rate_constants
self.assertNear(Rf[0], kf[0] * C[2]**1.5 * C[3]**0.5)
self.assertNear(Rf[1], kf[1] * C[0]**1.0 * C[4]**0.2)
self.assertNear(Rf[2], kf[2] * C[2]**3.0)
def test_ratio1(self):
rop1 = self.gas.forward_rates_of_progress
@ -445,6 +446,7 @@ class ExplicitForwardOrderTest(utilities.CanteraTest):
ratio = rop2/rop1
self.assertNear(ratio[0], 2**1.5) # order of R1A is 1.5
self.assertNear(ratio[1], 2**1.0) # order of H is 1.0
self.assertNear(ratio[2], 2**3) # order of R1A is 3
def test_ratio2(self):
rop1 = self.gas.forward_rates_of_progress
@ -454,6 +456,7 @@ class ExplicitForwardOrderTest(utilities.CanteraTest):
ratio = rop2/rop1
self.assertNear(ratio[0], 2**0.5) # order of R1B is 0.5
self.assertNear(ratio[1], 2**0.2) # order of P1 is 1.0
self.assertNear(ratio[2], 2**0.0) # order of R1B is 0
class TestSofcKinetics(utilities.CanteraTest):

6
test/data/explicit-forward-order.inp
View file

@ -13,8 +13,14 @@ REACTIONS
R1A+R1B=>H+P1 1e12 0.0 20000.0
FORD / R1A 1.5 /
FORD / R1B 0.5 /
DUPLICATE
H+P1=>R1A+R1B 5e13 -2.0 5000.0
FORD / P1 0.2 /
R1A+R1B=>H+P1 1e12 0.0 20000.0
FORD / R1A 3.0 /
FORD / R1B 0.0 /
DUPLICATE
END

18
test/data/explicit-forward-order.xml
View file

@ -108,7 +108,7 @@
<reactionData id="reaction_data">
<!-- reaction 0001 -->
<reaction reversible="no" id="0001">
<reaction duplicate="yes" reversible="no" id="0001">
<equation>R1A + R1B =] H + P1</equation>
<order species="R1B">0.5</order>
<order species="R1A">1.5</order>
@ -138,5 +138,21 @@
<reactants>H:1.0 P1:1</reactants>
<products>R1B:1 R1A:1.0</products>
</reaction>
<!-- reaction 0003 -->
<reaction duplicate="yes" reversible="no" id="0003">
<equation>R1A + R1B =] H + P1</equation>
<order species="R1B">0.0</order>
<order species="R1A">3.0</order>
<rateCoeff>
<Arrhenius>
<A>1.000000E+06</A>
<b>0.0</b>
<E units="cal/mol">20000.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>R1B:1 R1A:1.0</reactants>
<products>H:1.0 P1:1</products>
</reaction>
</reactionData>
</ctml>