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test added, build system update
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@SylvainPlessis
SylvainPlessis committed Dec 31, 2014
1 parent 194b3a5 commit 132319f
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1 change: 1 addition & 0 deletions configure.ac
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Expand Up @@ -194,6 +194,7 @@ AC_CONFIG_FILES(test/kinetics_regression_vec_air_5sp.sh, [chmod +x test/kinetics
AC_CONFIG_FILES(test/photochemical_rate_unit.sh, [chmod +x test/photochemical_rate_unit.sh])
AC_CONFIG_FILES(test/sigma_bin_converter_unit.sh, [chmod +x test/sigma_bin_converter_unit.sh])
AC_CONFIG_FILES(test/parsing_xml.sh, [chmod +x test/parsing_xml.sh])
AC_CONFIG_FILES(test/parsing_chemkin.sh, [chmod +x test/parsing_chemkin.sh])
AC_CONFIG_FILES(test/kinetics_reactive_scheme_unit.sh, [chmod +x test/kinetics_reactive_scheme_unit.sh])

dnl-----------------------------------------------
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3 changes: 2 additions & 1 deletion src/Makefile.am
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Expand Up @@ -56,14 +56,15 @@ pkginclude_HEADERS += kinetics/include/antioch/kinetics_evaluator.h
# parsing
pkginclude_HEADERS += parsing/include/antioch/tinyxml2.h
pkginclude_HEADERS += parsing/include/antioch/tinyxml2_imp.h
pkginclude_HEADERS += parsing/include/antioch/read_reaction_set_data_xml.h
pkginclude_HEADERS += parsing/include/antioch/read_reaction_set_data.h
pkginclude_HEADERS += parsing/include/antioch/blottner_parsing.h
pkginclude_HEADERS += parsing/include/antioch/sutherland_parsing.h
pkginclude_HEADERS += parsing/include/antioch/cea_thermo_ascii_parsing.h
pkginclude_HEADERS += parsing/include/antioch/cea_mixture_ascii_parsing.h
pkginclude_HEADERS += parsing/include/antioch/species_ascii_parsing.h
pkginclude_HEADERS += parsing/include/antioch/parsing_enum.h
pkginclude_HEADERS += parsing/include/antioch/xml_parser.h
pkginclude_HEADERS += parsing/include/antioch/chemkin_parser.h

# thermo
pkginclude_HEADERS += thermo/include/antioch/cea_curve_fit.h
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3 changes: 3 additions & 0 deletions test/Makefile.am
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Expand Up @@ -45,6 +45,7 @@ check_PROGRAMS += troe_falloff_unit
check_PROGRAMS += photochemical_rate_unit
check_PROGRAMS += kinetics_reversibility_unit
check_PROGRAMS += parsing_xml
check_PROGRAMS += parsing_chemkin
check_PROGRAMS += units_unit
check_PROGRAMS += kinetics_reactive_scheme_unit
check_PROGRAMS += sigma_bin_converter_unit
Expand Down Expand Up @@ -113,6 +114,7 @@ troe_falloff_unit_SOURCES = troe_falloff_unit.C
photochemical_rate_unit_SOURCES = photochemical_rate_unit.C
kinetics_reversibility_unit_SOURCES = kinetics_reversibility_unit.C
parsing_xml_SOURCES = parsing_xml.C
parsing_chemkin_SOURCES = parsing_chemkin.C
units_unit_SOURCES = units_unit.C
kinetics_reactive_scheme_unit_SOURCES = kinetics_reactive_scheme_unit.C
sigma_bin_converter_unit_SOURCES = sigma_bin_converter_unit.C
Expand Down Expand Up @@ -167,6 +169,7 @@ TESTS += troe_falloff_unit
TESTS += photochemical_rate_unit.sh
TESTS += kinetics_reversibility_unit
TESTS += parsing_xml.sh
TESTS += parsing_chemkin.sh
TESTS += units_unit
TESTS += kinetics_reactive_scheme_unit.sh
TESTS += sigma_bin_converter_unit.sh
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150 changes: 150 additions & 0 deletions test/input_files/test_parsing.chemkin
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@@ -0,0 +1,150 @@
! Modified from Dryer's mechanism
! By Ramanan Sankaran - 02/08/05
! chem.inp for CO/H2 combustion
!
! Authors: J. Li, Z. Zhao, A. Kazakov, F.L. Dryer,
! Address: Dept. of Mechanical and Aerospace Engineering, Princeton University, Princeton, NJ 08544
!
! modified by evatt - started from CO, and ripped out all carbon


ELEMENTS
H O N
END

SPECIES
H2 O2 O OH H2O H HO2 H2O2 N2
END

THERMO ALL
0300.00 1000.00 5000.00
HO2 L 5/89H 1O 2 00 00G 200.000 3500.000 1000.000 1
4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2
1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3
-2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 1.00021620E+04 4
H 120186H 1 G 0300.00 5000.00 1000.00 1
0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.02547163E+06-0.04601176E+01 0.02500000E+02 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.02547163E+06-0.04601176E+01 4
H2 121286H 2 G 0300.00 5000.00 1000.00 1
0.02991423E+02 0.07000644E-02-0.05633829E-06-0.09231578E-10 0.01582752E-13 2
-0.08350340E+04-0.01355110E+02 0.03298124E+02 0.08249442E-02-0.08143015E-05 3
-0.09475434E-09 0.04134872E-11-0.01012521E+05-0.03294094E+02 4
H2O 20387H 2O 1 G 0300.00 5000.00 1000.00 1
0.02672146E+02 0.03056293E-01-0.08730260E-05 0.01200996E-08-0.06391618E-13 2
-0.02989921E+06 0.06862817E+02 0.03386842E+02 0.03474982E-01-0.06354696E-04 3
0.06968581E-07-0.02506588E-10-0.03020811E+06 0.02590233E+02 4
H2O2 120186H 2O 2 G 0300.00 5000.00 1000.00 1
0.04573167E+02 0.04336136E-01-0.01474689E-04 0.02348904E-08-0.01431654E-12 2
-0.01800696E+06 0.05011370E+01 0.03388754E+02 0.06569226E-01-0.01485013E-05 3
-0.04625806E-07 0.02471515E-10-0.01766315E+06 0.06785363E+02 4
O 120186O 1 G 0300.00 5000.00 1000.00 1
0.02542060E+02-0.02755062E-03-0.03102803E-07 0.04551067E-10-0.04368052E-14 2
0.02923080E+06 0.04920308E+02 0.02946429E+02-0.01638166E-01 0.02421032E-04 3
-0.01602843E-07 0.03890696E-11 0.02914764E+06 0.02963995E+02 4
O2 121386O 2 G 0300.00 5000.00 1000.00 1
0.03697578E+02 0.06135197E-02-0.01258842E-05 0.01775281E-09-0.01136435E-13 2
-0.01233930E+05 0.03189166E+02 0.03212936E+02 0.01127486E-01-0.05756150E-05 3
0.01313877E-07-0.08768554E-11-0.01005249E+05 0.06034738E+02 4
N2 121286N 2 G 0300.00 5000.00 1000.00 1
0.02926640E+02 0.01487977E-01-0.05684761E-05 0.01009704E-08-0.06753351E-13 2
-0.09227977E+04 0.05980528E+02 0.03298677E+02 0.01408240E-01-0.03963222E-04 3
0.05641515E-07-0.02444855E-10-0.01020900E+05 0.03950372E+02 4
OH S 9/01O 1H 1 0 0G 200.000 6000.000 1000. 1
2.86472886E+00 1.05650448E-03-2.59082758E-07 3.05218674E-11-1.33195876E-15 2
3.68362875E+03 5.70164073E+00 4.12530561E+00-3.22544939E-03 6.52764691E-06 3
-5.79853643E-09 2.06237379E-12 3.34630913E+03-6.90432960E-01 4.51532273E+03 4
END

REACTIONS

! ************ H2-O2 Chain Reactions **********************

! Hessler, J. Phys. Chem. A, 102:4517 (1998)
H+O2=O+OH 3.547e+15 -0.406 1.6599E+4

! Sutherland et al., 21st Symposium, p. 929 (1986)
O+H2=H+OH 0.508E+05 2.67 0.629E+04

! Michael and Sutherland, J. Phys. Chem. 92:3853 (1988)
H2+OH=H2O+H 0.216E+09 1.51 0.343E+04

! Sutherland et al., 23rd Symposium, p. 51 (1990)
O+H2O=OH+OH 2.97e+06 2.02 1.34e+4

! *************** H2-O2 Dissociation Reactions ******************

! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)
H2+M=H+H+M 4.577E+19 -1.40 1.0438E+05
H2/2.5/ H2O/12/

! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)
O+O+M=O2+M 6.165E+15 -0.50 0.000E+00
H2/2.5/ H2O/12/

! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)
O+H+M=OH+M 4.714E+18 -1.00 0.000E+00
H2/2.5/ H2O/12/

! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)
!H+OH+M=H2O+M 2.212E+22 -2.00 0.000E+00
H+OH+M=H2O+M 3.800E+22 -2.00 0.000E+00
H2/2.5/ H2O/12/

!************** Formation and Consumption of HO2******************

! Cobos et al., J. Phys. Chem. 89:342 (1985) for kinf
! Michael, et al., J. Phys. Chem. A, 106:5297 (2002) for k0

!******************************************************************************
! MAIN BATH GAS IS N2 (comment this reaction otherwise)
!
H+O2(+M)=HO2(+M) 1.475E+12 0.60 0.00E+00
LOW/6.366E+20 -1.72 5.248E+02/
TROE/0.8 1E-30 1E+30/
H2/2.0/ H2O/11./ O2/0.78/

! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986) [modified]
HO2+H=H2+O2 1.66E+13 0.00 0.823E+03

! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986) [modified]
HO2+H=OH+OH 7.079E+13 0.00 2.95E+02

! Baulch et al., J. Phys. Chem. Ref Data, 21:411 (1992)
HO2+O=O2+OH 0.325E+14 0.00 0.00E+00

! Keyser, J. Phys. Chem. 92:1193 (1988)
HO2+OH=H2O+O2 2.890E+13 0.00 -4.970E+02

! ***************Formation and Consumption of H2O2******************

! Hippler et al., J. Chem. Phys. 93:1755 (1990)
HO2+HO2=H2O2+O2 4.200e+14 0.00 1.1982e+04
DUPLICATE
HO2+HO2=H2O2+O2 1.300e+11 0.00 -1.6293e+3
DUPLICATE

! Brouwer et al., J. Chem. Phys. 86:6171 (1987) for kinf
! Warnatz, J. in Combustion chemistry (1984) for k0
H2O2(+M)=OH+OH(+M) 2.951e+14 0.00 4.843E+04
LOW/1.202E+17 0.00 4.55E+04/
TROE/0.5 1E-30 1E+30/
H2/2.5/ H2O/12/

! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)
H2O2+H=H2O+OH 0.241E+14 0.00 0.397E+04

! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)
H2O2+H=HO2+H2 0.482E+14 0.00 0.795E+04

! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)
H2O2+O=OH+HO2 9.550E+06 2.00 3.970E+03

! Hippler and Troe, J. Chem. Phys. Lett. 192:333 (1992)
H2O2+OH=HO2+H2O 1.000E+12 0.00 0.000
DUPLICATE
H2O2+OH=HO2+H2O 5.800E+14 0.00 9.557E+03
DUPLICATE


END
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