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Commit edd01d5e authored by Henry's avatar Henry
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Removed applications/test/readCHEMKINIII

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ELEMENTS
H O N SI
END
SPECIES
H2 O2 OH H H2O O H2O2 HO2
SIH4 SIH3 SIH2 SIH SIO SIO2 HSIO SIH2O SIH3O SIH3O2 SIH4O2
N2
END
THERMO
SIH3O SI 1.H 3.O 1. N 0. G 300.000 5000.000 1
0.37707966E+01 0.78711497E-02-0.26563839E-05 0.39444314E-09-0.21126164E-13 2
-0.13296131E+04 0.59295750E+01 0.21062040E+01 0.72165951E-02 0.53384720E-05 3
-0.73776363E-08 0.20756105E-11-0.47884505E+03 0.16152177E+02 4
SIH3O2 SI 1.H 3.O 2. N 0. G 300.000 5000.000 1
0.66812963E+01 0.80057271E-02-0.27188507E-05 0.40631365E-09-0.21927725E-13 2
-0.42105544E+04-0.99423847E+01 0.20986490E+01 0.15786357E-01 0.75683261E-05 3
-0.11274587E-07 0.56665133E-11-0.26671854E+04 0.15007068E+02 4
SIH4O2 SI 1.H 4.O 2. N 0. G 300.000 5000.000 1
0.66812963E+01 0.80057271E-02-0.27188507E-05 0.40631365E-09-0.21927725E-13 2
-0.42105544E+04-0.99423847E+01 0.20986490E+01 0.15786357E-01 0.75683261E-05 3
-0.11274587E-07 0.56665133E-11-0.26671854E+04 0.15007068E+02 4
SIH2O SI 1.H 2.O 1. N 0. G 300.000 5000.000 1
0.32939910E+01 0.59522360E-02-0.21083880E-05 0.33459980E-09-0.19750180E-13 2
-0.13283760E+04 0.70293210E+01 0.32032740E+01 0.44987760E-02-0.45214720E-05 3
0.10444300E-07-0.61720710E-11-0.12958860E+05 0.84842740E+01 4
HSIO SI 1.H 1.O 1. N 0. G 300.000 5000.000 1
0.34714290E+01 0.31057530E-02-0.11005030E-05 0.17477250E-09-0.10263730E-13 2
0.30103527E+04 0.79153820E+01 0.30781400E+01 0.10178940E-01-0.31701710E-04 3
0.43635320E-08-0.19549500E-10 0.31101614E+04 0.92575020E+01 4
SIO SI 1.H 0.O 1. N 0. G 300.000 5000.000 1
3.74788350E+00 8.19919430E-04-3.25253960E-07 5.73249620E-11-3.51089440E-15 2
-1.33174300E+04 3.66100339E+00 3.25282760E+00 4.18231260E-04 3.78062020E-06 3
-5.10244830E-09 1.94713170E-12-1.30903400E+04 6.66174329E+00 4
SIO2 SI 1.H 0.O 2. N 0. S 300.000 5000.000 1
0.63467463E+01 0.21952215E-02 0.0 0.0 0.0 2
-0.11154241E+06-0.32060643E+02 0.63467463E+01 0.21952215E-02 0.0 3
0.0 0.0 -0.11154241E+06-0.32060643E+02 4
END
REACTIONS
H2 + O2 = OH + OH 6.700E+13 0.00 47780.
H2 + OH = H2O + H 1.170E+09 1.30 3626.
O + OH = O2 + H 5.000E+14 -0.50 0.
!H + O2 = O + OH 1.940E+14 0.00 16440.
O + H2 = OH + H 5.060E+04 2.67 6290.
H + O2 + M = HO2 + M 2.800E+19 -1.25 0.
H2/2.5/ H2O/12.5/
!OH + HO2 = H2O + O2 7.500E+12 0.00 0.
OH + HO2 = H2O + O2 7.890E+13 0.00 -497.
!H + HO2 = OH + OH 1.400E+14 0.00 1073.
H + HO2 = OH + OH 1.690E+14 0.00 874.
O + HO2 = O2 + OH 2.400E+13 0.00 1073. ! 1.4
OH + OH = O + H2O 6.000E+08 1.30 0.
H + H + M = H2 + M 1.000E+18 -1.00 0.
H2/0.0/ H2O/0./
H + H + H2 = H2 + H2 9.200E+16 -0.60 0.
H + H + H2O = H2 + H2O 6.000E+19 -1.25 0.
H + OH + M = H2O + M 1.600E+22 -2.00 0.
H + O + M = OH + M 6.200E+16 -0.60 0.
O + O + M = O2 + M 1.890E+13 0.00 -1788.
!H + HO2 = H2 + O2 1.250E+13 0.00 0.
H + HO2 = H2 + O2 6.280E+13 0.00 1411.
!HO2 + HO2 = H2O2 + O2 2.000E+12 0.00 0.
HO2 + HO2 = H2O2 + O2 4.200E+14 0.00 12000.
DUPLICATE
HO2 + HO2 = H2O2 + O2 1.300E+11 0.00 -1640.
DUPLICATE
H2O2 + M = OH + OH + M 6.300E+17 0.00 45500.
H2O2 + H = HO2 + H2 1.600E+12 0.00 3800.
H2O2 + OH = H2O + HO2 1.300E+11 0.00 -1630.
DUPLICATE
H2O2 + OH = H2O + HO2 5.800E+14 0.00 9560.
DUPLICATE
H + HO2 = O + H2O 3.100E+10 0.00 3590.
O + OH + M = HO2 + M 1.000E+16 0.00 0.
H2O2 + H = H2O + OH 1.000E+13 0.00 3590.
H2O2 + O = H2O + O2 8.400E+11 0.00 4260.
H2O2 + O = OH + HO2 2.000E+13 0.00 5900.
H2 + HO2 = H2O + OH 2.100E+13 0.00 18800.
SIH4 = SIH2 + H2 1.000E+13 0.00 52700.
SIH2 + O2 = HSIO + OH 3.200E+14 0.00 8000.
SIH2 + H2O = SIH2O + H2 3.000E+12 0.00 11400.
SIH4 + O2 = SIH3 + HO2 4.000E+13 0.00 42800.
SIH4 + H = SIH3 + H2 5.000E+12 0.00 2500.
SIH4 + O = SIH3 + OH 4.200E+12 0.00 1600.
SIH4 + OH = SIH3 + H2O 9.400E+12 0.00 100.
SIH4 + HO2 = SIH3 + H2O2 2.000E+12 0.00 10000.
SIH4 + SIH3O2 = SIH3 + SIH4O2 1.100E+13 0.00 18500.
SIH3 + O2 = SIH3O2 2.000E+15 0.00 1200.
SIH3O2 = SIH3O + O 2.000E+13 0.00 34000. ! 5.e12
SIH3O2 = SIH2O + OH 3.000E+12 0.00 4000.
SIH3O2+ HO2 = SIH4O2+ O2 3.000E+11 0.00 0.
SIH4O2+ H = SIH3O2+ H2 4.800E+13 0.00 7950.
SIH4O2 = SIH3O + OH 6.500E+14 0.0 48700.
SIH3 + O2 = SIH3O + O 1.000E+13 0.00 0. ! 2
SIH3O + O2 = SIH2O + HO2 2.000E+13 0.00 0.
SIH3 + H = SIH2 + H2 2.000E+13 0.00 0.
SIH3 + O = SIH2O + H 2.000E+13 0.00 0.
SIH3 + OH = SIH2O + H2 6.000E+12 0.00 0.
SIH3 + HO2 = SIH2 + H2O2 2.000E+13 0.00 0.
SIH3 + SIH3 = SIH2 + SIH4 2.000E+12 0.00 0.
SIH2O + O2 = HSIO + HO2 4.000E+14 0.00 35000.
SIH2O + M = HSIO + H + M 2.000E+15 0.00 84500.
SIH2O + H = HSIO + H2 5.300E+14 0.00 10500.
SIH2O + O = HSIO + OH 1.800E+13 0.00 3080.
SIH2O + OH = HSIO + H2O 7.500E+12 0.00 170.
SIH2O + HO2 = HSIO + H2O2 1.000E+13 0.00 12000.
HSIO + M = H + SIO + M 5.000E+14 0.00 29000.
HSIO + O2 = SIO + HO2 3.000E+13 0.00 0.
HSIO + H = SIO + H2 2.000E+14 0.00 0.
HSIO + O = SIO + OH 1.000E+14 0.00 0.
HSIO + OH = SIO + H2O 1.000E+14 0.00 0.
HSIO + HO2 = SIO + H2O2 1.000E+14 0.00 0.
SIO + OH = SIO2 + H 4.000E+12 0.00 5700.
SIO + HO2 = SIO2 + OH 1.000E+12 0.00 0.
SIO + O + M = SIO2 + M 2.500E+15 0.00 4370.
SIO + O2 = SIO2 + O 4.000E+13 0.00 6500.
END
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ELEMENTS
H O SI
END
SPECIES
H2 O2 OH H H2O O H2O2 HO2
SIH4 SIH3 SIH2 SIH SIO SIO2 HSIO SIH2O SIH3O SIH3O2+ SIH4O2
N2
END
THERMO
SIH3O SI 1.H 3.O 1. G 300.000 5000.000 1
0.37707966E+01 0.78711497E-02-0.26563839E-05 0.39444314E-09-0.21126164E-13 2
-0.13296131E+04 0.59295750E+01 0.21062040E+01 0.72165951E-02 0.53384720E-05 3
-0.73776363E-08 0.20756105E-11-0.47884505E+03 0.16152177E+02 4
SIH3O2+ SI 1.H 3.O 2. N 0. G 300.000 5000.000 1
0.66812963E+01 0.80057271E-02-0.27188507E-05 0.40631365E-09-0.21927725E-13 2
-0.42105544E+04-0.99423847E+01 0.20986490E+01 0.15786357E-01 0.75683261E-05 3
-0.11274587E-07 0.56665133E-11-0.26671854E+04 0.15007068E+02 4
SIH4O2 SI 1.H 4.O 2. N 0. G 300.000 5000.000 1
0.66812963E+01 0.80057271E-02-0.27188507E-05 0.40631365E-09-0.21927725E-13 2
-0.42105544E+04-0.99423847E+01 0.20986490E+01 0.15786357E-01 0.75683261E-05 3
-0.11274587E-07 0.56665133E-11-0.26671854E+04 0.15007068E+02 4
SIH2O SI 1.H 2.O 1. N 0. G 300.000 5000.000 1
0.32939910E+01 0.59522360E-02-0.21083880E-05 0.33459980E-09-0.19750180E-13 2
-0.13283760E+04 0.70293210E+01 0.32032740E+01 0.44987760E-02-0.45214720E-05 3
0.10444300E-07-0.61720710E-11-0.12958860E+05 0.84842740E+01 4
HSIO SI 1.H 1.O 1. N 0. G 300.000 5000.000 1
0.34714290E+01 0.31057530E-02-0.11005030E-05 0.17477250E-09-0.10263730E-13 2
0.30103527E+04 0.79153820E+01 0.30781400E+01 0.10178940E-01-0.31701710E-04 3
0.43635320E-08-0.19549500E-10 0.31101614E+04 0.92575020E+01 4
SIO SI 1.H 0.O 1. N 0. G 300.000 5000.000 1
3.74788350E+00 8.19919430E-04-3.25253960E-07 5.73249620E-11-3.51089440E-15 2
-1.33174300E+04 3.66100339E+00 3.25282760E+00 4.18231260E-04 3.78062020E-06 3
-5.10244830E-09 1.94713170E-12-1.30903400E+04 6.66174329E+00 4
SIO2 SI 1.H 0.O 2. N 0. S 300.000 5000.000 1
0.63467463E+01 0.21952215E-02 0.0 0.0 0.0 2
-0.11154241E+06-0.32060643E+02 0.63467463E+01 0.21952215E-02 0.0 3
0.0 0.0 -0.11154241E+06-0.32060643E+02 4
END
REACTIONS
H2 + O2 = OH+OH 1.170E+09 0 0
H2 + OH = H2O + H 1.170E+09 0 0
O + OH = O2 + H 5.000E+14 -0.50 0.
!H + O2 = O + OH 1.940E+14 0.00 16440.
O + H2 = OH + H 5.060E+04 2.67 6290.
H + O2 + M = HO2 + M 2.800E+19 -1.25 0.
H2/2.5/ H2O/12.5/
!OH + HO2 = H2O + O2 7.500E+12 0.00 0.
OH + HO2 = H2O + O2 7.890E+13 0.00 -497.
!H + HO2 = OH + OH 1.400E+14 0.00 1073.
H + HO2 = OH + OH 1.690E+14 0.00 874.
O + HO2 = O2 + OH 2.400E+13 0.00 1073. ! 1.4
OH + OH = O + H2O 6.000E+08 1.30 0.
H + H + M = H2 + M 1.000E+18 -1.00 0.
H2/0.0/ H2O/0./
H + H + H2 = H2 + H2 9.200E+16 -0.60 0.
H + H + H2O = H2 + H2O 6.000E+19 -1.25 0.
H + OH + M = H2O + M 1.600E+22 -2.00 0.
H + O + M = OH + M 6.200E+16 -0.60 0.
O + O + M = O2 + M 1.890E+13 0.00 -1788.
!H + HO2 = H2 + O2 1.250E+13 0.00 0.
H + HO2 = H2 + O2 6.280E+13 0.00 1411.
!HO2 + HO2 = H2O2 + O2 2.000E+12 0.00 0.
HO2 + HO2 = H2O2 + O2 4.200E+14 0.00 12000.
DUPLICATE
HO2 + HO2 = H2O2 + O2 1.300E+11 0.00 -1640.
DUPLICATE
H2O2 + M = OH + OH + M 6.300E+17 0.00 45500.
H2O2 + H = HO2 + H2 1.600E+12 0.00 3800.
H2O2 + OH = H2O + HO2 1.300E+11 0.00 -1630.
DUPLICATE
H2O2 + OH = H2O + HO2 5.800E+14 0.00 9560.
DUPLICATE
H + HO2 = O + H2O 3.100E+10 0.00 3590.
O + OH + M = HO2 + M 1.000E+16 0.00 0.
H2O2 + H = H2O + OH 1.000E+13 0.00 3590.
H2O2 + O = H2O + O2 8.400E+11 0.00 4260.
H2O2 + O = OH + HO2 2.000E+13 0.00 5900.
H2 + HO2 = H2O + OH 2.100E+13 0.00 18800.
SIH4 = SIH2 + H2 1.000E+13 0.00 52700.
SIH2 + O2 = HSIO + OH 3.200E+14 0.00 8000.
SIH2 + H2O = SIH2O + H2 3.000E+12 0.00 11400.
SIH4 + O2 = SIH3 + HO2 4.000E+13 0.00 42800.
SIH4 + H = SIH3 + H2 5.000E+12 0.00 2500.
SIH4 + O = SIH3 + OH 4.200E+12 0.00 1600.
SIH4 + OH = SIH3 + H2O 9.400E+12 0.00 100.
SIH4 + HO2 = SIH3 + H2O2 2.000E+12 0.00 10000.
SIH4 + SIH3O2+ = SIH3 + SIH4O2 1.100E+13 0.00 18500.
SIH3 + O2 = SIH3O2+ 2.000E+15 0.00 1200.
SIH3O2+ = SIH3O + O 2.000E+13 0.00 34000. ! 5.e12
SIH3O2+ = SIH2O + OH 3.000E+12 0.00 4000.
SIH3O2+ + HO2 = SIH4O2 + O2 3.000E+11 0.00 0.
SIH4O2 + H = SIH3O2+ + H2 4.800E+13 0.00 7950.
SIH4O2 = SIH3O + OH 6.500E+14 0.0 48700.
SIH3 + O2 = SIH3O + O 1.000E+13 0.00 0. ! 2
SIH3O + O2 = SIH2O + HO2 2.000E+13 0.00 0.
SIH3 + H = SIH2 + H2 2.000E+13 0.00 0.
SIH3 + O = SIH2O + H 2.000E+13 0.00 0.
SIH3 + OH = SIH2O + H2 6.000E+12 0.00 0.
SIH3 + HO2 = SIH2 + H2O2 2.000E+13 0.00 0.
SIH3 + SIH3 = SIH2 + SIH4 2.000E+12 0.00 0.
SIH2O + O2 = HSIO + HO2 4.000E+14 0.00 35000.
SIH2O + M = HSIO + H + M 2.000E+15 0.00 84500.
SIH2O + H = HSIO + H2 5.300E+14 0.00 10500.
SIH2O + O = HSIO + OH 1.800E+13 0.00 3080.
SIH2O + OH = HSIO + H2O 7.500E+12 0.00 170.
SIH2O + HO2 = HSIO + H2O2 1.000E+13 0.00 12000.
HSIO + M = H + SIO + M 5.000E+14 0.00 29000.
HSIO + O2 = SIO + HO2 3.000E+13 0.0 0.0
HSIO + H = SIO + H2 2.000E+14 0.00 0.
REV /1 2 3/
LT /1 2/
RLT /3 4/
HSIO + O = SIO + OH 1.000E+14 0.00 0.
FIT1 /1 2 3 4/
HSIO + OH = SIO + H2O 1.000E+14 0.00 0.
HSIO + HO2 = SIO + H2O2 1.000E+14 0.00 0.
SIO + OH (+H) = SIO2 + H (+H) 4.000E+12 0.00 5700.
LOW /1 2 3/
TROE /1 2 3 4/
SIO + HO2 = SIO2 + OH 1.000E+12 0.00 0.
LT /1.0 3.0/
SIO + O + M = SIO2 + M 0.0E+13 0.0 0.0
UNITS /KCAL/
SIO + O2 = SIO2 + O 4.000E+13 0 1
RORD /SIO2 3/
FORD /O2 4/
REV /1 2 3/
END
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Test-readCHEMKINIII.C
EXE = $(FOAM_USER_APPBIN)/Test-readCHEMKINIII
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EXE_INC = \
-I$(LIB_SRC)/thermophysicalModels/specie/lnInclude \
-I$(LIB_SRC)/thermophysicalModels/reactionThermo/lnInclude
EXE_LIBS = \
-lspecie \
-lbasicThermophysicalModels \
-lreactionThermophysicalModels
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/*---------------------------------------------------------------------------*\
========= |
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
\\ / O peration |
\\ / A nd | Copyright (C) 2011 OpenFOAM Foundation
\\/ M anipulation |
-------------------------------------------------------------------------------
License
This file is part of OpenFOAM.
OpenFOAM is free software: you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
for more details.
You should have received a copy of the GNU General Public License
along with OpenFOAM. If not, see <http://www.gnu.org/licenses/>.
\*---------------------------------------------------------------------------*/
#include "chemkinReader.H"
#include "argList.H"
#include "IFstream.H"
#include "OFstream.H"
using namespace Foam;
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
// Main program:
int main(int argc, char *argv[])
{
argList::validArgs.append("CHEMKINIIIFile");
argList::addOption("thermo", "fileName");
argList args(argc, argv);
fileName thermoFileName = fileName::null;
args.optionReadIfPresent("thermo", thermoFileName);
speciesTable dummySpecies;
chemkinReader ck(args[1], dummySpecies, thermoFileName);
//Info<< ck.isotopeAtomicWts() << nl
// << ck.specieNames() << nl
// << ck.speciePhase() << nl
// << ck.specieThermo() << nl
// << ck.reactions() << endl;
const SLPtrList<gasReaction>& reactions = ck.reactions();
{
OFstream reactionStream("reactions");
reactionStream<< reactions << endl;
}
{
IFstream reactionStream("reactions");
label nReactions(readLabel(reactionStream));
reactionStream.readBeginList(args.executable().c_str());
PtrList<gasReaction> testReactions(nReactions);
forAll(testReactions, i)
{
testReactions.set
(
i,
gasReaction::New
(
ck.species(),
ck.speciesThermo(),
reactionStream
)
);
}
reactionStream.readEndList(args.executable().c_str());
Info<< testReactions << endl;
}
Info<< "End\n" << endl;
return 0;
}
// ************************************************************************* //
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