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Added test for converting "SRI" falloff functions from Chemkin input files
This commit is contained in:
Ray Speth
82
test/data/dummy-thermo.dat
Normal file
82
test/data/dummy-thermo.dat
Normal file
@@ -0,0 +1,82 @@
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THERMO ALL
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300.000 1000.000 5000.000
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! NOTE: All of this thermo data is bogus
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H H 1 G 200.000 3500.000 1000.000 1
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2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2
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2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3
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2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 4
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R1A C 1H 4 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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R1B C 1H 4 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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P1 C 2H 7 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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R2 C 2H 7 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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P2A C 1H 4 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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P2B C 1H 4 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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R3 C 2H 7 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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P3A C 1H 4 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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P3B C 1H 4 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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R4 C 1H 3 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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P4 C 1H 3 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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R5 C 2H 7 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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P5A C 1H 4 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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P5B C 1H 4 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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R6 C 2H 8 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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P6A C 1H 4 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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P6B C 1H 4 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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END
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25
test/data/sri-falloff.inp
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25
test/data/sri-falloff.inp
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@@ -0,0 +1,25 @@
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ELEMENTS
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H C AR
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END
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SPECIES
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H
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R1A R1B P1
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R2 P2A P2B
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R3
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END
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REACTIONS
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! SRI Falloff reaction (3 parameter)
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R1A+R1B(+M) = P1+H(+M) 1.0E18 -2.0 1000
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LOW/4.0E25 -3.0 0/
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SRI/0.54 201.0 1024.0/
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R3/2/ P2A/5/
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! SRI Falloff reaction (5 parameter)
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H+R2(+M) = P2A+P2B(+M) 4.0E18 -0.5 100
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LOW/7.0E26 -1.0 0/
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SRI/1.1 700.0 1234.0 56 0.7/
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R3/3/ P1/0.4/ R1A/0.0/
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END
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204
test/data/sri-falloff.xml
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204
test/data/sri-falloff.xml
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@@ -0,0 +1,204 @@
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<?xml version="1.0"?>
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<ctml>
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<validate reactions="yes" species="yes"/>
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<!-- phase gas -->
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<phase dim="3" id="gas">
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<elementArray datasrc="elements.xml">H C Ar</elementArray>
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<speciesArray datasrc="#species_data">
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H R1A R1B P1 R2
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P2A P2B R3</speciesArray>
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<reactionArray datasrc="#reaction_data"/>
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<state>
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<temperature units="K">300.0</temperature>
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<pressure units="Pa">101325.0</pressure>
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</state>
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<thermo model="IdealGas"/>
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<kinetics model="GasKinetics"/>
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<transport model="None"/>
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</phase>
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<!-- species definitions -->
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<speciesData id="species_data">
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<!-- species H -->
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<species name="H">
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<atomArray>H:1 </atomArray>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18,
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-9.277323320E-22, 2.547365990E+04, -4.466828530E-01</floatArray>
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</NASA>
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<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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||||
2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18,
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4.981973570E-22, 2.547365990E+04, -4.466829140E-01</floatArray>
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</NASA>
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</thermo>
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||||
</species>
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||||
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<!-- species R1A -->
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<species name="R1A">
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<atomArray>H:4 C:1 </atomArray>
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||||
<thermo>
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||||
<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,
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||||
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>
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||||
</NASA>
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||||
</thermo>
|
||||
</species>
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||||
|
||||
<!-- species R1B -->
|
||||
<species name="R1B">
|
||||
<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 P1 -->
|
||||
<species name="P1">
|
||||
<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 R2 -->
|
||||
<species name="R2">
|
||||
<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 P2A -->
|
||||
<species name="P2A">
|
||||
<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 P2B -->
|
||||
<species name="P2B">
|
||||
<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 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>
|
||||
</speciesData>
|
||||
<reactionData id="reaction_data">
|
||||
|
||||
<!-- reaction 0001 -->
|
||||
<reaction reversible="yes" type="falloff" id="0001">
|
||||
<equation>R1A + R1B (+ M) [=] P1 + H (+ M)</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.000000E+15</A>
|
||||
<b>-2.0</b>
|
||||
<E units="cal/mol">1000.000000</E>
|
||||
</Arrhenius>
|
||||
<Arrhenius name="k0">
|
||||
<A>4.000000E+19</A>
|
||||
<b>-3.0</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0">P2A:5.0 R3:2.0</efficiencies>
|
||||
<falloff type="SRI">0.54 201 1024 </falloff>
|
||||
</rateCoeff>
|
||||
<reactants>R1B:1 R1A:1.0</reactants>
|
||||
<products>H:1 P1:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0002 -->
|
||||
<reaction reversible="yes" type="falloff" id="0002">
|
||||
<equation>H + R2 (+ M) [=] P2A + P2B (+ M)</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>4.000000E+15</A>
|
||||
<b>-0.5</b>
|
||||
<E units="cal/mol">100.000000</E>
|
||||
</Arrhenius>
|
||||
<Arrhenius name="k0">
|
||||
<A>7.000000E+20</A>
|
||||
<b>-1.0</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0">P1:0.4 R1A:0.0 R3:3.0</efficiencies>
|
||||
<falloff type="SRI">1.1 700 1234 56 0.7 </falloff>
|
||||
</rateCoeff>
|
||||
<reactants>H:1.0 R2:1</reactants>
|
||||
<products>P2A:1.0 P2B:1</products>
|
||||
</reaction>
|
||||
</reactionData>
|
||||
</ctml>
|
||||
@@ -1,6 +1,7 @@
|
||||
import os
|
||||
import unittest
|
||||
import numpy as np
|
||||
import itertools
|
||||
import ck2cti
|
||||
|
||||
import utilities
|
||||
@@ -38,10 +39,10 @@ class chemkinConverterTest(utilities.CanteraTest):
|
||||
self.assertNear(ref_h[i], gas_h[i], 1e-7)
|
||||
self.assertNear(ref_s[i], gas_s[i], 1e-7)
|
||||
|
||||
def checkKinetics(self, ref, gas, temperatures):
|
||||
for T in temperatures:
|
||||
ref.set(T=T, P=ct.OneAtm)
|
||||
gas.set(T=T, P=ct.OneAtm)
|
||||
def checkKinetics(self, ref, gas, temperatures, pressures):
|
||||
for T,P in itertools.product(temperatures, pressures):
|
||||
ref.set(T=T, P=P)
|
||||
gas.set(T=T, P=P)
|
||||
ref_kf = ref.fwdRateConstants()
|
||||
ref_kr = ref.revRateConstants()
|
||||
gas_kf = gas.fwdRateConstants()
|
||||
@@ -60,7 +61,7 @@ class chemkinConverterTest(utilities.CanteraTest):
|
||||
outName='gri30_test.cti', quiet=True)
|
||||
|
||||
ref, gas = self.checkConversion('gri30.xml', 'gri30_test.cti')
|
||||
self.checkKinetics(ref, gas, [300, 1500])
|
||||
self.checkKinetics(ref, gas, [300, 1500], [5e3, 1e5, 2e6])
|
||||
|
||||
def test_soot(self):
|
||||
if os.path.exists('soot_test.cti'):
|
||||
@@ -72,7 +73,7 @@ class chemkinConverterTest(utilities.CanteraTest):
|
||||
|
||||
ref, gas = self.checkConversion('../data/soot.xml', 'soot_test.cti')
|
||||
self.checkThermo(ref, gas, [300, 1100])
|
||||
self.checkKinetics(ref, gas, [300, 1100])
|
||||
self.checkKinetics(ref, gas, [300, 1100], [5e3, 1e5, 2e6])
|
||||
|
||||
def test_pdep(self):
|
||||
if os.path.exists('pdep_test.cti'):
|
||||
@@ -82,7 +83,7 @@ class chemkinConverterTest(utilities.CanteraTest):
|
||||
outName='pdep_test.cti', quiet=True)
|
||||
|
||||
ref, gas = self.checkConversion('../data/pdep-test.xml', 'pdep_test.cti')
|
||||
self.checkKinetics(ref, gas, [300, 800, 1450, 2800])
|
||||
self.checkKinetics(ref, gas, [300, 800, 1450, 2800], [5e3, 1e5, 2e6])
|
||||
|
||||
|
||||
def test_missingElement(self):
|
||||
@@ -111,3 +112,14 @@ class chemkinConverterTest(utilities.CanteraTest):
|
||||
ref, gas = self.checkConversion('../data/nasa9-test.xml',
|
||||
'nasa9_test.cti')
|
||||
self.checkThermo(ref, gas, [300, 500, 1200, 5000])
|
||||
|
||||
def test_sri_falloff(self):
|
||||
if os.path.exists('sri-falloff.cti'):
|
||||
os.remove('sri-falloff.cti')
|
||||
ck2cti.convertMech('../data/sri-falloff.inp',
|
||||
thermoFile='../data/dummy-thermo.dat',
|
||||
outName='sri-falloff.cti', quiet=True)
|
||||
|
||||
ref, gas = self.checkConversion('../data/sri-falloff.xml',
|
||||
'sri-falloff.cti')
|
||||
self.checkKinetics(ref, gas, [300, 800, 1450, 2800], [5e3, 1e5, 2e6])
|
||||
|
||||
Reference in New Issue
Block a user