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Added another test for the element potential equilibrium solver.

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This test covers all pair options.
This commit is contained in:
Harry Moffat 2006-10-20 21:09:58 +00:00
parent 4ae8bb73c2
commit 0fcd46a958
6 changed files with 6838 additions and 0 deletions
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6
test_problems/ChemEquil_gri_pairs/.cvsignore Normal file
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Makefile
output.txt
diff_test.out
gri_pairs
outputa.txt
csvCode.txt

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test_problems/ChemEquil_gri_pairs/Makefile.in Normal file
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#!/bin/sh
############################################################################
#
# Makefile to compile and link a C++ application to
# Cantera.
#
#############################################################################
# addition to suffixes
.SUFFIXES : .d
# the name of the executable program to be created
PROG_NAME = gri_pairs
# the object files to be linked together. List those generated from Fortran
# and from C/C++ separately
OBJS = gri_pairs.o
# Location of the current build. Will assume that tests are run
# in the source directory tree location
src_dir_tree = 0
# additional flags to be passed to the linker. If your program
# requires other external libraries, put them here
LINK_OPTIONS = @EXTRA_LINK@
#############################################################################
# Check to see whether we are in the msvc++ environment
os_is_win = @OS_IS_WIN@
# Fortran libraries
FORT_LIBS = @FLIBS@
# the C++ compiler
CXX = @CXX@
# C++ compile flags
ifeq ($(src_dir_tree), 1)
CXX_FLAGS = -DSRCDIRTREE @CXXFLAGS@
else
CXX_FLAGS = @CXXFLAGS@
endif
# Ending C++ linking libraries
LCXX_END_LIBS = @LCXX_END_LIBS@
# the directory where the Cantera libraries are located
CANTERA_LIBDIR=@buildlib@
# required Cantera libraries
CANTERA_LIBS = @LOCAL_LIBS@ -lctcxx
# the directory where Cantera include files may be found.
ifeq ($(src_dir_tree), 1)
CANTERA_INCDIR=../../Cantera/src
else
CANTERA_INCDIR=@ctroot@/build/include/cantera
endif
# flags passed to the C++ compiler/linker for the linking step
LCXX_FLAGS = -L$(CANTERA_LIBDIR) @LOCAL_LIB_DIRS@ @CXXFLAGS@
# How to compile C++ source files to object files
.@CXX_EXT@.@OBJ_EXT@:
$(CXX) -c $< -I$(CANTERA_INCDIR) $(CXX_FLAGS)
# How to compile the dependency file
.cpp.d:
g++ -MM -I$(CANTERA_INCDIR) $(CXX_FLAGS) $*.cpp > $*.d
# List of dependency files to be created
DEPENDS=$(OBJS:.o=.d)
# Program Name
PROGRAM = $(PROG_NAME)$(EXE_EXT)
all: $(PROGRAM)
$(PROGRAM): $(OBJS) $(CANTERA_LIBDIR)/libcantera.a
$(CXX) -o $(PROGRAM) $(OBJS) $(LCXX_FLAGS) $(LINK_OPTIONS) \
$(CANTERA_LIBS) @LIBS@ $(FORT_LIBS) \
$(LCXX_END_LIBS)
# depends target -> forces recalculation of dependencies
depends:
$(RM) *.d .depends
@MAKE@ .depends
.depends: $(DEPENDS)
cat *.d > .depends
# Do the test -> For the windows vc++ environment, we have to skip checking on
# whether the program is uptodate, because we don't utilize make
# in that environment to build programs.
test:
ifeq ($(os_is_win), 1)
else
@MAKE@ $(PROGRAM)
endif
./runtest
clean:
$(RM) $(OBJS) $(PROGRAM) $(DEPENDS) .depends
../../bin/rm_cvsignore
(if test -d SunWS_cache ; then \
$(RM) -rf SunWS_cache ; \
fi )

6173
test_problems/ChemEquil_gri_pairs/gri30.xml Normal file
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76
test_problems/ChemEquil_gri_pairs/gri_pairs.cpp Normal file
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/*
* $Author$
* $Date$
* $Revision$
*
* Copyright 2002 California Institute of Technology
*
*/
#ifdef SRCDIRTREE
#include "ct_defs.h"
#include "ThermoPhase.h"
#include "IdealGasMix.h"
#include "equil.h"
#else
#include "Cantera.h"
#include "IdealGasMix.h"
#include "equilibrium.h"
#endif
int main(int argc, char **argv) {
try {
IdealGasMix g("gri30.xml", "gri30_mix");
double pres = 1.0E5;
g.setState_TPX(1500.0, pres, "CH4:0.3, O2:0.3, N2:0.4");
equilibrate(g, "TP", -1);
cout << g;
double enth = g.enthalpy_mass();
printf(" enth = %g\n", enth);
enth -= 1.0E5;
printf("attempted equil at (H,P) = %10.5g, %10.5g\n", enth, pres);
g.setState_HP(enth, pres);
equilibrate(g, "HP", -1);
cout << g;
double entrop = g.entropy_mass();
printf(" entropy = %g\n", entrop);
entrop += 1.0E2;
printf("attempted equil at (S,P) = %10.5g, %10.5g\n", entrop, pres);
g.setState_SP(entrop, pres);
equilibrate(g, "SP", -1);
cout << g;
double dens = g.density();
printf(" dens = %g\n", dens);
dens *= 0.9;
double vol = 1.0/dens;
printf("attempted equil at (S,V,dens) = %10.5g, %10.5g, %10.5g\n", entrop, vol, 1.0/vol);
g.setState_SV(entrop, vol);
equilibrate(g, "SV", -1);
cout << g;
double temp = 1800.;
printf("attempted equil at (T,V, dens) = %10.5g, %10.5g, %10.5g\n", temp, vol, 1.0/vol);
g.setTemperature(temp);
equilibrate(g, "TV", -1);
cout << g;
double inte = g.intEnergy_mass();
printf(" inte = %g\n", inte);
inte -= 1.0E5;
printf("attempted equil at (U,V,dens) = %10.5g, %10.5g, %10.5g\n", inte, vol, 1.0/vol);
g.setState_UV(inte, vol);
equilibrate(g, "UV", -1);
cout << g;
return 0;
}
catch (CanteraError) {
showErrors(cerr);
cerr << "program terminating." << endl;
return -1;
}
}

441
test_problems/ChemEquil_gri_pairs/output_blessed.txt Normal file
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gri30_mix:
temperature 1500 K
pressure 100000 Pa
density 0.158006 kg/m^3
mean mol. weight 19.7061 amu
1 kg 1 kmol
----------- ------------
enthalpy -2.15411e+06 -4.245e+07 J
internal energy -2.78699e+06 -5.492e+07 J
entropy 12279.8 2.42e+05 J/K
Gibbs function -2.05739e+07 -4.054e+08 J
heat capacity c_p 1907.12 3.758e+04 J/K
heat capacity c_v 1485.19 2.927e+04 J/K
X Y Chem. Pot. / RT
------------- ------------ ------------
H2 0.277762 0.0284143 -19.8964
H 9.34108e-06 4.77784e-07 -9.94818
O 5.14113e-12 4.17409e-12 -27.4829
O2 1.58739e-12 2.57761e-12 -54.9659
OH 1.76383e-07 1.52228e-07 -37.4311
H2O 0.183764 0.167997 -47.3793
HO2 1.19915e-15 2.00853e-15 -64.914
H2O2 4.81174e-14 8.30556e-14 -74.8622
C 8.20922e-21 5.00358e-21 -9.85106
CH 2.7978e-19 1.84839e-19 -19.7992
CH2 1.75157e-15 1.24677e-15 -29.7474
CH2(S) 4.06354e-17 2.89245e-17 -29.7474
CH3 6.28427e-11 4.79461e-11 -39.6956
CH4 9.24177e-08 7.52375e-08 -49.6438
CO 0.183764 0.261204 -37.334
CO2 0.0470051 0.104977 -64.8169
HCO 2.76651e-09 4.07385e-09 -47.2822
CH2O 2.24389e-08 3.41904e-08 -57.2303
CH2OH 5.14608e-14 8.10434e-14 -67.1785
CH3O 3.8164e-16 6.01028e-16 -67.1785
CH3OH 5.91632e-12 9.61997e-12 -77.1267
C2H 3.51901e-20 4.46973e-20 -29.6503
C2H2 5.5599e-13 7.34637e-13 -39.5985
C2H3 6.86954e-18 9.42818e-18 -49.5467
C2H4 4.35279e-14 6.19667e-14 -59.4948
C2H5 7.84439e-19 1.15686e-18 -69.443
C2H6 1.04345e-16 1.59222e-16 -79.3912
HCCO 2.66551e-16 5.54977e-16 -57.1332
CH2CO 1.14869e-12 2.45041e-12 -67.0814
HCCOH 3.59776e-17 7.67481e-17 -67.0814
N 3.4095e-14 2.42341e-14 -13.5968
NH 1.21195e-12 9.23425e-13 -23.545
NH2 3.57203e-10 2.90435e-10 -33.4931
NH3 5.02454e-06 4.34235e-06 -43.4413
NNH 4.37389e-12 6.44149e-12 -37.1417
NO 2.11248e-09 3.21664e-09 -41.0797
NO2 3.10077e-17 7.23902e-17 -68.5626
N2O 8.0958e-14 1.80817e-13 -54.6765
HNO 2.3223e-13 3.65491e-13 -51.0279
CN 2.73412e-14 3.60984e-14 -23.4478
HCN 2.04538e-07 2.80512e-07 -33.396
H2CN 2.66675e-14 3.79369e-14 -43.3442
HCNN 1.37778e-21 2.86885e-21 -46.9928
HCNO 6.32032e-18 1.37994e-17 -60.8789
HOCN 9.90336e-12 2.16224e-11 -60.8789
HNCO 4.91238e-08 1.07254e-07 -60.8789
NCO 3.0059e-13 6.40917e-13 -50.9308
N2 0.30769 0.437402 -27.1936
AR 0 0
C3H7 2.37601e-27 5.19529e-27 -99.1904
C3H8 3.11816e-25 6.97756e-25 -109.139
CH2CHO 7.11181e-18 1.55348e-17 -77.0296
CH3CHO 1.93898e-15 4.33461e-15 -86.9778
enth = -2.15411e+06
attempted equil at (H,P) = -2.2541e+06, 1e+05
gri30_mix:
temperature 1449.39 K
pressure 100000 Pa
density 0.163523 kg/m^3
mean mol. weight 19.7061 amu
1 kg 1 kmol
----------- ------------
enthalpy -2.25411e+06 -4.442e+07 J
internal energy -2.86564e+06 -5.647e+07 J
entropy 12212 2.407e+05 J/K
Gibbs function -1.99541e+07 -3.932e+08 J
heat capacity c_p 1895.5 3.735e+04 J/K
heat capacity c_v 1473.58 2.904e+04 J/K
X Y Chem. Pot. / RT
------------- ------------ ------------
H2 0.280177 0.0286613 -19.7884
H 5.00112e-06 2.558e-07 -9.8942
O 1.22605e-12 9.95428e-13 -28.1495
O2 3.74519e-13 6.08145e-13 -56.299
OH 7.741e-08 6.68086e-08 -38.0437
H2O 0.181351 0.165791 -47.9379
HO2 2.77556e-16 4.64893e-16 -66.1932
H2O2 1.70321e-14 2.93991e-14 -76.0874
C 1.61696e-21 9.85545e-22 -9.40092
CH 7.83565e-20 5.17666e-20 -19.2951
CH2 8.86116e-16 6.3074e-16 -29.1893
CH2(S) 1.85512e-17 1.32048e-17 -29.1893
CH3 6.40736e-11 4.8885e-11 -39.0835
CH4 1.7833e-07 1.45178e-07 -48.9777
CO 0.181351 0.257773 -37.5504
CO2 0.0494192 0.110368 -65.6999
HCO 1.8013e-09 2.65251e-09 -47.4446
CH2O 2.26482e-08 3.45091e-08 -57.3388
CH2OH 4.00472e-14 6.30684e-14 -67.233
CH3O 2.74331e-16 4.3203e-16 -67.233
CH3OH 7.95596e-12 1.29364e-11 -77.1272
C2H 1.58257e-20 2.01012e-20 -28.696
C2H2 6.51605e-13 8.60971e-13 -38.5902
C2H3 6.75286e-18 9.26802e-18 -48.4844
C2H4 8.68927e-14 1.23701e-13 -58.3786
C2H5 1.31789e-18 1.94357e-18 -68.2728
C2H6 3.13246e-16 4.77983e-16 -78.167
HCCO 1.74033e-16 3.62346e-16 -56.8455
CH2CO 1.42519e-12 3.04022e-12 -66.7397
HCCOH 3.09607e-17 6.60456e-17 -66.7397
N 8.93445e-15 6.35044e-15 -13.5443
NH 4.48297e-13 3.41571e-13 -23.4385
NH2 2.1357e-10 1.73649e-10 -33.3327
NH3 5.9546e-06 5.14612e-06 -43.2269
NNH 2.19666e-12 3.23505e-12 -36.9827
NO 7.94319e-10 1.20949e-09 -41.6938
NO2 6.64376e-18 1.55104e-17 -69.8433
N2O 3.09455e-14 6.91155e-14 -55.238
HNO 8.48964e-14 1.33612e-13 -51.588
CN 1.18955e-14 1.57054e-14 -22.9452
HCN 2.11479e-07 2.90029e-07 -32.8394
H2CN 2.02169e-14 2.87602e-14 -42.7336
HCNN 5.56845e-22 1.15947e-21 -46.3837
HCNO 2.81501e-18 6.14611e-18 -60.9889
HOCN 7.46269e-12 1.62935e-11 -60.9889
HNCO 4.94515e-08 1.07969e-07 -60.9889
NCO 1.48241e-13 3.16077e-13 -51.0947
N2 0.30769 0.437401 -27.0885
AR 0 0
C3H7 6.30873e-27 1.37944e-26 -97.4622
C3H8 1.48666e-24 3.32672e-24 -107.356
CH2CHO 7.33704e-18 1.60267e-17 -76.6339
CH3CHO 3.46681e-15 7.75006e-15 -86.5281
entropy = 12212
attempted equil at (S,P) = 12312, 1e+05
gri30_mix:
temperature 1524.6 K
pressure 100000 Pa
density 0.155457 kg/m^3
mean mol. weight 19.706 amu
1 kg 1 kmol
----------- ------------
enthalpy -2.10544e+06 -4.149e+07 J
internal energy -2.7487e+06 -5.417e+07 J
entropy 12312 2.426e+05 J/K
Gibbs function -2.08763e+07 -4.114e+08 J
heat capacity c_p 1912.65 3.769e+04 J/K
heat capacity c_v 1490.72 2.938e+04 J/K
X Y Chem. Pot. / RT
------------- ------------ ------------
H2 0.276678 0.0283035 -19.9477
H 1.24706e-05 6.37859e-07 -9.97387
O 9.97018e-12 8.09483e-12 -27.176
O2 3.09282e-12 5.02214e-12 -54.352
OH 2.58011e-07 2.22677e-07 -37.1498
H2O 0.184847 0.168987 -47.1237
HO2 2.3572e-15 3.94821e-15 -64.3258
H2O2 7.77356e-14 1.3418e-13 -74.2997
C 1.73937e-20 1.06016e-20 -10.06
CH 5.03812e-19 3.32847e-19 -20.0338
CH2 2.39986e-15 1.70824e-15 -30.0077
CH2(S) 5.83812e-17 4.15562e-17 -30.0077
CH3 6.22943e-11 4.75278e-11 -39.9815
CH4 6.82468e-08 5.556e-08 -49.9554
CO 0.184846 0.262743 -37.2359
CO2 0.0459224 0.102559 -64.4119
HCO 3.37274e-09 4.96657e-09 -47.2098
CH2O 2.23436e-08 3.40452e-08 -57.1837
CH2OH 5.77882e-14 9.10084e-14 -67.1575
CH3O 4.44626e-16 7.00223e-16 -67.1575
CH3OH 5.16065e-12 8.39126e-12 -77.1314
C2H 5.09253e-20 6.46837e-20 -30.0938
C2H2 5.16902e-13 6.82991e-13 -40.0676
C2H3 6.9271e-18 9.5072e-18 -50.0415
C2H4 3.16452e-14 4.50505e-14 -60.0154
C2H5 6.17643e-19 9.10877e-19 -69.9892
C2H6 6.28423e-17 9.58917e-17 -79.9631
HCCO 3.24611e-16 6.75864e-16 -57.2698
CH2CO 1.04001e-12 2.21858e-12 -67.2436
HCCOH 3.85788e-17 8.2297e-17 -67.2436
N 6.33158e-14 4.50039e-14 -13.6219
NH 1.91905e-12 1.46219e-12 -23.5958
NH2 4.5307e-10 3.68384e-10 -33.5696
NH3 4.64607e-06 4.01528e-06 -43.5435
NNH 6.0134e-12 8.85604e-12 -37.2177
NO 3.319e-09 5.0538e-09 -40.7979
NO2 6.31719e-17 1.47481e-16 -67.9739
N2O 1.26271e-13 2.82023e-13 -54.4198
HNO 3.69721e-13 5.81881e-13 -50.7717
CN 4.01624e-14 5.30262e-14 -23.6819
HCN 2.01449e-07 2.76276e-07 -33.6557
H2CN 3.03158e-14 4.3127e-14 -43.6296
HCNN 2.09481e-21 4.36187e-21 -47.2776
HCNO 9.18618e-18 2.00566e-17 -60.8317
HOCN 1.12864e-11 2.46421e-11 -60.8317
HNCO 4.89793e-08 1.06939e-07 -60.8317
NCO 4.16739e-13 8.8857e-13 -50.8578
N2 0.307689 0.437402 -27.2438
AR 0 0
C3H7 1.51488e-27 3.31239e-27 -99.9969
C3H8 1.51722e-25 3.3951e-25 -109.971
CH2CHO 7.01217e-18 1.53172e-17 -77.2175
CH3CHO 1.48314e-15 3.31558e-15 -87.1913
dens = 0.155457
attempted equil at (S,V,dens) = 12312, 7.1474, 0.13991
gri30_mix:
temperature 1481.65 K
pressure 87464.7 Pa
density 0.139911 kg/m^3
mean mol. weight 19.7061 amu
1 kg 1 kmol
----------- ------------
enthalpy -2.19037e+06 -4.316e+07 J
internal energy -2.81552e+06 -5.548e+07 J
entropy 12312 2.426e+05 J/K
Gibbs function -2.04325e+07 -4.026e+08 J
heat capacity c_p 1902.94 3.75e+04 J/K
heat capacity c_v 1481.02 2.919e+04 J/K
X Y Chem. Pot. / RT
------------- ------------ ------------
H2 0.278608 0.0285009 -19.9915
H 8.00215e-06 4.093e-07 -9.99575
O 3.53529e-12 2.87031e-12 -27.719
O2 1.08753e-12 1.76593e-12 -55.438
OH 1.40836e-07 1.21549e-07 -37.7148
H2O 0.182919 0.167225 -47.7105
HO2 7.63126e-16 1.2782e-15 -65.4337
H2O2 3.32936e-14 5.74681e-14 -75.4295
C 4.61343e-21 2.81192e-21 -9.82503
CH 1.666e-19 1.10065e-19 -19.8208
CH2 1.20308e-15 8.56358e-16 -29.8165
CH2(S) 2.69125e-17 1.91564e-17 -29.8165
CH3 5.17566e-11 3.94879e-11 -39.8123
CH4 8.92476e-08 7.26567e-08 -49.8081
CO 0.182919 0.260003 -37.544
CO2 0.0478501 0.106864 -65.263
HCO 2.22216e-09 3.27226e-09 -47.5398
CH2O 1.96908e-08 3.00029e-08 -57.5355
CH2OH 3.85113e-14 6.06498e-14 -67.5313
CH3O 2.77666e-16 4.37284e-16 -67.5313
CH3OH 5.02708e-12 8.17405e-12 -77.5271
C2H 2.16786e-20 2.75353e-20 -29.6458
C2H2 4.49902e-13 5.94462e-13 -39.6416
C2H3 4.88443e-18 6.70369e-18 -49.6373
C2H4 3.72104e-14 5.29731e-14 -59.6331
C2H5 5.89928e-19 8.70002e-19 -69.6288
C2H6 9.01599e-17 1.37576e-16 -79.6246
HCCO 1.87436e-16 3.90254e-16 -57.3648
CH2CO 9.48543e-13 2.02345e-12 -67.3606
HCCOH 2.60921e-17 5.56601e-17 -67.3606
N 2.26705e-14 1.61138e-14 -13.6448
NH 8.51698e-13 6.48936e-13 -23.6406
NH2 2.78352e-10 2.26323e-10 -33.6364
NH3 4.66732e-06 4.03363e-06 -43.6321
NNH 3.20393e-12 4.71848e-12 -37.2854
NO 1.59673e-09 2.43132e-09 -41.3638
NO2 1.91993e-17 4.48224e-17 -69.0828
N2O 5.7558e-14 1.28554e-13 -55.0087
HNO 1.6252e-13 2.5578e-13 -51.3596
CN 1.90346e-14 2.51312e-14 -23.4699
HCN 1.81017e-07 2.48254e-07 -33.4656
H2CN 1.97715e-14 2.81267e-14 -43.4614
HCNN 8.17202e-22 1.7016e-21 -47.1105
HCNO 4.14915e-18 9.05902e-18 -61.1846
HOCN 7.83492e-12 1.71063e-11 -61.1846
HNCO 4.30657e-08 9.40271e-08 -61.1846
NCO 2.18773e-13 4.66466e-13 -51.1889
N2 0.30769 0.437402 -27.2897
AR 0 0
C3H7 1.60764e-27 3.51522e-27 -99.4454
C3H8 2.42826e-25 5.43376e-25 -109.441
CH2CHO 5.14429e-18 1.1237e-17 -77.3563
CH3CHO 1.59408e-15 3.56358e-15 -87.3521
attempted equil at (T,V, dens) = 1800, 7.1474, 0.13991
gri30_mix:
temperature 1800 K
pressure 106267 Pa
density 0.139911 kg/m^3
mean mol. weight 19.7042 amu
1 kg 1 kmol
----------- ------------
enthalpy -1.55519e+06 -3.064e+07 J
internal energy -2.31473e+06 -4.561e+07 J
entropy 12618 2.486e+05 J/K
Gibbs function -2.42677e+07 -4.782e+08 J
heat capacity c_p 1969.43 3.881e+04 J/K
heat capacity c_v 1547.47 3.049e+04 J/K
X Y Chem. Pot. / RT
------------- ------------ ------------
H2 0.267491 0.0273662 -20.4198
H 0.000180932 9.25529e-06 -10.2099
O 4.52825e-09 3.67684e-09 -24.3485
O2 1.45406e-09 2.36134e-09 -48.697
OH 8.65202e-06 7.46783e-06 -34.5584
H2O 0.193906 0.177286 -44.7683
HO2 1.24229e-12 2.08098e-12 -58.9069
H2O2 6.7934e-12 1.17272e-11 -69.1168
C 1.92733e-17 1.17483e-17 -11.9797
CH 1.26176e-16 8.33666e-17 -22.1896
CH2 4.82407e-14 3.43411e-14 -32.3995
CH2(S) 1.82776e-15 1.30113e-15 -32.3995
CH3 6.33771e-11 4.83583e-11 -42.6094
CH4 4.65084e-09 3.78662e-09 -52.8193
CO 0.193915 0.275658 -36.3282
CO2 0.036833 0.0822672 -60.6767
HCO 2.2017e-08 3.24244e-08 -46.5381
CH2O 2.28877e-08 3.48775e-08 -56.748
CH2OH 1.87756e-13 2.95717e-13 -66.9579
CH3O 2.04563e-15 3.22188e-15 -66.9579
CH3OH 1.64484e-12 2.67477e-12 -77.1678
C2H 1.77844e-18 2.25912e-18 -34.1693
C2H2 3.00609e-13 3.97236e-13 -44.3792
C2H3 8.86286e-18 1.21651e-17 -54.5891
C2H4 1.98448e-15 2.82539e-15 -64.799
C2H5 8.42608e-20 1.24276e-19 -75.0089
C2H6 7.30079e-19 1.11414e-18 -85.2188
HCCO 2.24633e-15 4.67745e-15 -58.5178
CH2CO 4.70059e-13 1.00283e-12 -68.7277
HCCOH 8.49885e-17 1.81316e-16 -68.7277
N 1.99076e-11 1.41513e-11 -13.8561
NH 1.40047e-10 1.06716e-10 -24.066
NH2 4.30727e-09 3.50248e-09 -34.2759
NH3 2.39287e-06 2.06818e-06 -44.4858
NNH 1.21305e-10 1.78665e-10 -37.9221
NO 2.17023e-07 3.30489e-07 -38.2046
NO2 4.66128e-14 1.08832e-13 -62.5531
N2O 8.0336e-12 1.79445e-11 -52.0607
HNO 2.84365e-11 4.47585e-11 -48.4145
CN 1.49752e-12 1.97735e-12 -25.8358
HCN 1.87213e-07 2.56775e-07 -36.0457
H2CN 1.10987e-13 1.57903e-13 -46.2556
HCNN 1.16027e-19 2.41617e-19 -49.9018
HCNO 3.2244e-16 7.04063e-16 -60.3942
HOCN 4.06299e-11 8.87173e-11 -60.3942
HNCO 5.0936e-08 1.11221e-07 -60.3942
NCO 9.09215e-12 1.9388e-11 -50.1843
N2 0.307663 0.437403 -27.7122
AR 0 0
C3H7 3.31559e-29 7.25044e-29 -107.408
C3H8 2.76957e-28 6.19809e-28 -117.618
CH2CHO 7.25183e-18 1.58421e-17 -78.9376
CH3CHO 1.49054e-16 3.33243e-16 -89.1475
inte = -2.31473e+06
attempted equil at (U,V,dens) = -2.4147e+06, 7.1474, 0.13991
gri30_mix:
temperature 1737.25 K
pressure 102558 Pa
density 0.139911 kg/m^3
mean mol. weight 19.705 amu
1 kg 1 kmol
----------- ------------
enthalpy -1.6817e+06 -3.314e+07 J
internal energy -2.41473e+06 -4.758e+07 J
entropy 12561.5 2.475e+05 J/K
Gibbs function -2.35041e+07 -4.631e+08 J
heat capacity c_p 1957.34 3.857e+04 J/K
heat capacity c_v 1535.39 3.025e+04 J/K
X Y Chem. Pot. / RT
------------- ------------ ------------
H2 0.269205 0.0275405 -20.3401
H 0.000107082 5.4774e-06 -10.17
O 1.36377e-09 1.10731e-09 -24.9081
O2 4.35475e-10 7.07164e-10 -49.8163
OH 4.34036e-06 3.74615e-06 -35.0782
H2O 0.192249 0.175764 -45.2482
HO2 3.59356e-13 6.01937e-13 -59.9863
H2O2 2.78061e-12 4.79988e-12 -70.1564
C 4.7406e-18 2.88959e-18 -11.6142
CH 4.12955e-17 2.72836e-17 -21.7842
CH2 2.58549e-14 1.84047e-14 -31.9543
CH2(S) 8.96502e-16 6.38169e-16 -31.9543
CH3 6.09056e-11 4.64706e-11 -42.1243
CH4 7.56752e-09 6.16107e-09 -52.2944
CO 0.192253 0.273285 -36.5223
CO2 0.0385036 0.0859953 -61.4305
HCO 1.49596e-08 2.20301e-08 -46.6924
CH2O 2.22378e-08 3.38858e-08 -56.8624
CH2OH 1.43096e-13 2.25368e-13 -67.0324
CH3O 1.45312e-15 2.28857e-15 -67.0324
CH3OH 1.96948e-12 3.20255e-12 -77.2025
C2H 8.41937e-19 1.06946e-18 -33.3984
C2H2 3.18852e-13 4.21327e-13 -43.5684
C2H3 7.93625e-18 1.08928e-17 -53.7385
C2H4 3.20653e-15 4.5651e-15 -63.9085
C2H5 1.15149e-19 1.69826e-19 -74.0786
C2H6 1.61189e-18 2.45973e-18 -84.2486
HCCO 1.4719e-15 3.06475e-15 -58.3065
CH2CO 5.24728e-13 1.11942e-12 -68.4766
HCCOH 6.90582e-17 1.47324e-16 -68.4766
N 6.37248e-12 4.5297e-12 -13.8161
NH 5.93728e-11 4.52404e-11 -23.9861
NH2 2.71219e-09 2.20535e-09 -34.1562
NH3 2.66645e-06 2.30455e-06 -44.3262
NNH 6.57142e-11 9.67836e-11 -37.8022
NO 9.52453e-08 1.45036e-07 -38.7242
NO2 1.26006e-14 2.94189e-14 -63.6324
N2O 3.49802e-12 7.81314e-12 -52.5403
HNO 1.19232e-11 1.87662e-11 -48.8943
CN 7.17782e-13 9.47732e-13 -25.4303
HCN 1.85347e-07 2.54206e-07 -35.6003
H2CN 8.25325e-14 1.17416e-13 -45.7704
HCNN 5.00914e-20 1.04307e-19 -49.4164
HCNO 1.54407e-16 3.37142e-16 -60.5084
HOCN 3.07176e-11 6.70705e-11 -60.5084
HNCO 4.93198e-08 1.07688e-07 -60.5084
NCO 4.84792e-12 1.03373e-11 -50.3384
N2 0.307675 0.437403 -27.6322
AR 0 0
C3H7 6.21649e-29 1.35935e-28 -106.033
C3H8 8.42393e-28 1.88514e-27 -116.203
CH2CHO 6.77865e-18 1.48078e-17 -78.6466
CH3CHO 2.19225e-16 4.90106e-16 -88.8167

32
test_problems/ChemEquil_gri_pairs/runtest Executable file
View file

@ -0,0 +1,32 @@
#!/bin/sh
#
#
temp_success="1"
/bin/rm -f output.txt outputa.txt
#################################################################
#
#################################################################
CANTERA_DATA=${CANTERA_DATA:=../../data/inputs}; export CANTERA_DATA
CANTERA_BIN=${CANTERA_BIN:=../../bin}
./gri_pairs > output.txt
retnStat=$?
if [ $retnStat != "0" ]
then
temp_success="0"
echo "gri_pairs returned with bad status, $retnStat, check output"
fi
../../bin/exp3to2.sh output.txt > outputa.txt
diff -w outputa.txt output_blessed.txt > diff_test.out
retnStat=$?
if [ $retnStat = "0" ]
then
echo "successful diff comparison on ChemEquil_gri_pairs test"
else
echo "unsuccessful diff comparison on ChemEquil_gri_pairs test"
echo "FAILED" > csvCode.txt
temp_success="0"
fi