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[ck2cti/Test] Add tests for explicit reverse reaction equal to zero

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This commit is contained in:
Bryan W. Weber
2016-11-23 12:31:50 -05:00
committed by Ray Speth
parent a9814a1216
commit 05ad05c904
3 changed files with 92 additions and 16 deletions
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14
interfaces/cython/cantera/test/test_convert.py
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@@ -232,14 +232,22 @@ class chemkinConverterTest(utilities.CanteraTest):
self.checkKinetics(ref, gas, [300, 800, 1450, 2800], [5e3, 1e5, 2e6])
# Reactions with explicit reverse rate constants are transformed into
# two irreversible reactions with reactants and products swapped.
# two irreversible reactions with reactants and products swapped, unless
# the explicit reverse rate is zero so only the forward reaction is used.
Rr = gas.reverse_rate_constants
self.assertEqual(Rr[0], 0.0)
self.assertEqual(Rr[1], 0.0)
self.assertEqual(Rr[2], 0.0)
self.assertEqual(Rr[3], 0.0)
self.assertEqual(Rr[4], 0.0)
Rstoich = gas.reactant_stoich_coeffs()
Pstoich = gas.product_stoich_coeffs()
self.assertEqual(list(Rstoich[:,0]), list(Pstoich[:,1]))
self.assertEqual(list(Rstoich[:,1]), list(Pstoich[:,0]))
self.assertEqual(list(Rstoich[:, 0]), list(Pstoich[:, 1]))
self.assertEqual(list(Rstoich[:, 1]), list(Pstoich[:, 0]))
self.assertEqual(list(Rstoich[:, 2]), list(Pstoich[:, 3]))
self.assertEqual(list(Rstoich[:, 3]), list(Pstoich[:, 2]))
self.assertEqual(gas.n_reactions, 5)
def test_explicit_forward_order(self):
convertMech(pjoin(self.test_data_dir, 'explicit-forward-order.inp'),

5
test/data/explicit-reverse-rate.inp
View File

@@ -4,7 +4,7 @@ END
SPECIES
H
R1A R1B P1
R1A R1B P1 R3 P3A P3B
END
REACTIONS
@@ -15,4 +15,7 @@ R1A+R1B <=> P1+H 1.0e19 0.0 5000.0
R1A+R1B+M <=> P1+H+M 1.0e-2 0.0 5000.0
REV/3.9000e12 1.0 6500.0/
R3+H <=> P3A+P3B 1.0e19 0.0 5000.0
REV/0.0000e00 0.0 0.0000/
END

89
test/data/explicit-reverse-rate.xml
View File

@@ -5,7 +5,7 @@
<!-- phase gas -->
<phase dim="3" id="gas">
<elementArray datasrc="elements.xml">H C</elementArray>
<speciesArray datasrc="#species_data">H R1A R1B P1</speciesArray>
<speciesArray datasrc="#species_data">H R1A R1B P1 R3 P3A P3B</speciesArray>
<reactionArray datasrc="#reaction_data"/>
<state>
<temperature units="K">300.0</temperature>
@@ -25,12 +25,12 @@
<thermo>
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="7">
2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18,
2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18,
-9.277323320E-22, 2.547365990E+04, -4.466828530E-01</floatArray>
</NASA>
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="7">
2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18,
2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18,
4.981973570E-22, 2.547365990E+04, -4.466829140E-01</floatArray>
</NASA>
</thermo>
@@ -42,12 +42,12 @@
<thermo>
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="7">
5.149876130E+00, -1.367097880E-02, 4.918005990E-05, -4.847430260E-08,
5.149876130E+00, -1.367097880E-02, 4.918005990E-05, -4.847430260E-08,
1.666939560E-11, -1.024664760E+04, -4.641303760E+00</floatArray>
</NASA>
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="7">
7.485149500E-02, 1.339094670E-02, -5.732858090E-06, 1.222925350E-09,
7.485149500E-02, 1.339094670E-02, -5.732858090E-06, 1.222925350E-09,
-1.018152300E-13, -9.468344590E+03, 1.843731800E+01</floatArray>
</NASA>
</thermo>
@@ -59,12 +59,12 @@
<thermo>
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="7">
5.149876130E+00, -1.367097880E-02, 4.918005990E-05, -4.847430260E-08,
5.149876130E+00, -1.367097880E-02, 4.918005990E-05, -4.847430260E-08,
1.666939560E-11, -1.024664760E+04, -4.641303760E+00</floatArray>
</NASA>
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="7">
7.485149500E-02, 1.339094670E-02, -5.732858090E-06, 1.222925350E-09,
7.485149500E-02, 1.339094670E-02, -5.732858090E-06, 1.222925350E-09,
-1.018152300E-13, -9.468344590E+03, 1.843731800E+01</floatArray>
</NASA>
</thermo>
@@ -76,19 +76,70 @@
<thermo>
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="7">
5.149876130E+00, -1.367097880E-02, 4.918005990E-05, -4.847430260E-08,
5.149876130E+00, -1.367097880E-02, 4.918005990E-05, -4.847430260E-08,
1.666939560E-11, -1.024664760E+04, -4.641303760E+00</floatArray>
</NASA>
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="7">
7.485149500E-02, 1.339094670E-02, -5.732858090E-06, 1.222925350E-09,
7.485149500E-02, 1.339094670E-02, -5.732858090E-06, 1.222925350E-09,
-1.018152300E-13, -9.468344590E+03, 1.843731800E+01</floatArray>
</NASA>
</thermo>
</species>
</speciesData>
<reactionData id="reaction_data">
<!-- species R3 -->
<species name="R3">
<atomArray>H:7 C:2 </atomArray>
<thermo>
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="7">
5.149876130E+00, -1.367097880E-02, 4.918005990E-05, -4.847430260E-08,
1.666939560E-11, -1.024664760E+04, -4.641303760E+00</floatArray>
</NASA>
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="7">
7.485149500E-02, 1.339094670E-02, -5.732858090E-06, 1.222925350E-09,
-1.018152300E-13, -9.468344590E+03, 1.843731800E+01</floatArray>
</NASA>
</thermo>
</species>
<!-- species P3A -->
<species name="P3A">
<atomArray>H:4 C:1 </atomArray>
<thermo>
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="7">
5.149876130E+00, -1.367097880E-02, 4.918005990E-05, -4.847430260E-08,
1.666939560E-11, -1.024664760E+04, -4.641303760E+00</floatArray>
</NASA>
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="7">
7.485149500E-02, 1.339094670E-02, -5.732858090E-06, 1.222925350E-09,
-1.018152300E-13, -9.468344590E+03, 1.843731800E+01</floatArray>
</NASA>
</thermo>
</species>
<!-- species P3B -->
<species name="P3B">
<atomArray>H:4 C:1 </atomArray>
<thermo>
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="7">
5.149876130E+00, -1.367097880E-02, 4.918005990E-05, -4.847430260E-08,
1.666939560E-11, -1.024664760E+04, -4.641303760E+00</floatArray>
</NASA>
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="7">
7.485149500E-02, 1.339094670E-02, -5.732858090E-06, 1.222925350E-09,
-1.018152300E-13, -9.468344590E+03, 1.843731800E+01</floatArray>
</NASA>
</thermo>
</species>
</speciesData>
<reactionData id="reaction_data">
<!-- reaction 0001 -->
<reaction reversible="no" id="0001">
<equation>R1A + R1B =] P1 + H</equation>
@@ -144,6 +195,20 @@
<reactants>H:1 P1:1.0</reactants>
<products>R1B:1 R1A:1.0</products>
</reaction>
</reactionData>
<!-- reaction 0005 -->
<reaction reversible="no" id="0005">
<equation>R3 + H =] P3A + P3B</equation>
<rateCoeff>
<Arrhenius>
<A>1.000000E+16</A>
<b>0.0</b>
<E units="cal/mol">5000.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>R3:1 H:1.0</reactants>
<products>P3A:1 P3B:1.0</products>
</reaction>
</reactionData>
</ctml>