From 0fcd46a958914f15fec55403b3e6925685e0e867 Mon Sep 17 00:00:00 2001 From: Harry Moffat Date: Fri, 20 Oct 2006 21:09:58 +0000 Subject: [PATCH] Added another test for the element potential equilibrium solver. This test covers all pair options. --- test_problems/ChemEquil_gri_pairs/.cvsignore | 6 + test_problems/ChemEquil_gri_pairs/Makefile.in | 110 + test_problems/ChemEquil_gri_pairs/gri30.xml | 6173 +++++++++++++++++ .../ChemEquil_gri_pairs/gri_pairs.cpp | 76 + .../ChemEquil_gri_pairs/output_blessed.txt | 441 ++ test_problems/ChemEquil_gri_pairs/runtest | 32 + 6 files changed, 6838 insertions(+) create mode 100644 test_problems/ChemEquil_gri_pairs/.cvsignore create mode 100644 test_problems/ChemEquil_gri_pairs/Makefile.in create mode 100644 test_problems/ChemEquil_gri_pairs/gri30.xml create mode 100644 test_problems/ChemEquil_gri_pairs/gri_pairs.cpp create mode 100644 test_problems/ChemEquil_gri_pairs/output_blessed.txt create mode 100755 test_problems/ChemEquil_gri_pairs/runtest diff --git a/test_problems/ChemEquil_gri_pairs/.cvsignore b/test_problems/ChemEquil_gri_pairs/.cvsignore new file mode 100644 index 000000000..292072d37 --- /dev/null +++ b/test_problems/ChemEquil_gri_pairs/.cvsignore @@ -0,0 +1,6 @@ +Makefile +output.txt +diff_test.out +gri_pairs +outputa.txt +csvCode.txt diff --git a/test_problems/ChemEquil_gri_pairs/Makefile.in b/test_problems/ChemEquil_gri_pairs/Makefile.in new file mode 100644 index 000000000..8b1f5fbe6 --- /dev/null +++ b/test_problems/ChemEquil_gri_pairs/Makefile.in @@ -0,0 +1,110 @@ +#!/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 ) + diff --git a/test_problems/ChemEquil_gri_pairs/gri30.xml b/test_problems/ChemEquil_gri_pairs/gri30.xml new file mode 100644 index 000000000..6acba138c --- /dev/null +++ b/test_problems/ChemEquil_gri_pairs/gri30.xml @@ -0,0 +1,6173 @@ + + + + + + + O H C N Ar + + H2 H O O2 OH H2O HO2 H2O2 C CH + CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O + CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH + N NH NH2 NH3 NNH NO NO2 N2O HNO CN + HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7 + C3H8 CH2CHO CH3CHO + + + 300.0 + 101325.0 + + + + + + + + + + + + H:2 + TPIS78 + + + + 2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08, + -7.376117610E-12, -9.179351730E+02, 6.830102380E-01 + + + + 3.337279200E+00, -4.940247310E-05, 4.994567780E-07, -1.795663940E-10, + 2.002553760E-14, -9.501589220E+02, -3.205023310E+00 + + + + linear + 38.000 + 2.920 + 0.000 + 0.790 + 280.000 + 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N + HCO + + + 2.460000E+10 + 0 + 0.000000 + + + CH:1 NO:1 + HCO:1 N:1 + + + + + CH2 + NO [=] H + HNCO + + + 3.100000E+14 + -1.3799999999999999 + 1270.000000 + + + CH2:1 NO:1 + HNCO:1 H:1 + + + + + CH2 + NO [=] OH + HCN + + + 2.900000E+11 + -0.68999999999999995 + 760.000000 + + + CH2:1 NO:1 + HCN:1 OH:1 + + + + + CH2 + NO [=] H + HCNO + + + 3.800000E+10 + -0.35999999999999999 + 580.000000 + + + CH2:1 NO:1 + H:1 HCNO:1 + + + + + CH2(S) + NO [=] H + HNCO + + + 3.100000E+14 + -1.3799999999999999 + 1270.000000 + + + CH2(S):1 NO:1 + HNCO:1 H:1 + + + + + CH2(S) + NO [=] OH + HCN + + + 2.900000E+11 + -0.68999999999999995 + 760.000000 + + + CH2(S):1 NO:1 + HCN:1 OH:1 + + + + + CH2(S) + NO [=] H + HCNO + + + 3.800000E+10 + -0.35999999999999999 + 580.000000 + + + CH2(S):1 NO:1 + H:1 HCNO:1 + + + + + CH3 + NO [=] HCN + H2O + + + 9.600000E+10 + 0 + 28800.000000 + + + CH3:1 NO:1 + H2O:1 HCN:1 + + + + + CH3 + NO [=] H2CN + OH + + + 1.000000E+09 + 0 + 21750.000000 + + + CH3:1 NO:1 + H2CN:1 OH:1 + + + + + HCNN + O [=] CO + H + N2 + + + 2.200000E+10 + 0 + 0.000000 + + + O:1 HCNN:1 + H:1 N2:1 CO:1 + + + + + HCNN + O [=] HCN + NO + + + 2.000000E+09 + 0 + 0.000000 + + + O:1 HCNN:1 + HCN:1 NO:1 + + + + + HCNN + O2 [=] O + HCO + N2 + + + 1.200000E+10 + 0 + 0.000000 + + + O2:1 HCNN:1 + N2:1 HCO:1 O:1 + + + + + HCNN + OH [=] H + HCO + N2 + + + 1.200000E+10 + 0 + 0.000000 + + + OH:1 HCNN:1 + H:1 N2:1 HCO:1 + + + + + HCNN + H [=] CH2 + N2 + + + 1.000000E+11 + 0 + 0.000000 + + + H:1 HCNN:1 + CH2:1 N2:1 + + + + + HNCO + O [=] NH + CO2 + + + 9.800000E+04 + 1.4099999999999999 + 8500.000000 + + + HNCO:1 O:1 + NH:1 CO2:1 + + + + + HNCO + O [=] HNO + CO + + + 1.500000E+05 + 1.5700000000000001 + 44000.000000 + + + HNCO:1 O:1 + CO:1 HNO:1 + + + + + HNCO + O [=] NCO + OH + + + 2.200000E+03 + 2.1099999999999999 + 11400.000000 + + + HNCO:1 O:1 + OH:1 NCO:1 + + + + + HNCO + H [=] NH2 + CO + + + 2.250000E+04 + 1.7 + 3800.000000 + + + HNCO:1 H:1 + CO:1 NH2:1 + + + + + HNCO + H [=] H2 + NCO + + + 1.050000E+02 + 2.5 + 13300.000000 + + + HNCO:1 H:1 + H2:1 NCO:1 + + + + + HNCO + OH [=] NCO + H2O + + + 3.300000E+04 + 1.5 + 3600.000000 + + + HNCO:1 OH:1 + H2O:1 NCO:1 + + + + + HNCO + OH [=] NH2 + CO2 + + + 3.300000E+03 + 1.5 + 3600.000000 + + + HNCO:1 OH:1 + CO2:1 NH2:1 + + + + + HNCO + M [=] NH + CO + M + + + 1.180000E+13 + 0 + 84720.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + + HNCO:1 + NH:1 CO:1 + + + + + HCNO + H [=] H + HNCO + + + 2.100000E+12 + -0.68999999999999995 + 2850.000000 + + + H:1 HCNO:1 + HNCO:1 H:1 + + + + + HCNO + H [=] OH + HCN + + + 2.700000E+08 + 0.17999999999999999 + 2120.000000 + + + H:1 HCNO:1 + HCN:1 OH:1 + + + + + HCNO + H [=] NH2 + CO + + + 1.700000E+11 + -0.75 + 2890.000000 + + + H:1 HCNO:1 + CO:1 NH2:1 + + + + + HOCN + H [=] H + HNCO + + + 2.000000E+04 + 2 + 2000.000000 + + + HOCN:1 H:1 + HNCO:1 H:1 + + + + + HCCO + NO [=] HCNO + CO + + + 9.000000E+09 + 0 + 0.000000 + + + HCCO:1 NO:1 + CO:1 HCNO:1 + + + + + CH3 + N [=] H2CN + H + + + 6.100000E+11 + -0.31 + 290.000000 + + + CH3:1 N:1 + H:1 H2CN:1 + + + + + CH3 + N [=] HCN + H2 + + + 3.700000E+09 + 0.14999999999999999 + -90.000000 + + + CH3:1 N:1 + H2:1 HCN:1 + + + + + NH3 + H [=] NH2 + H2 + + + 5.400000E+02 + 2.3999999999999999 + 9915.000000 + + + H:1 NH3:1 + H2:1 NH2:1 + + + + + NH3 + OH [=] NH2 + H2O + + + 5.000000E+04 + 1.6000000000000001 + 955.000000 + + + NH3:1 OH:1 + H2O:1 NH2:1 + + + + + NH3 + O [=] NH2 + OH + + + 9.400000E+03 + 1.9399999999999999 + 6460.000000 + + + O:1 NH3:1 + OH:1 NH2:1 + + + + + NH + CO2 [=] HNO + CO + + + 1.000000E+10 + 0 + 14350.000000 + + + NH:1 CO2:1 + CO:1 HNO:1 + + + + + CN + NO2 [=] NCO + NO + + + 6.160000E+12 + -0.752 + 345.000000 + + + CN:1 NO2:1 + NO:1 NCO:1 + + + + + NCO + NO2 [=] N2O + CO2 + + + 3.250000E+09 + 0 + -705.000000 + + + NO2:1 NCO:1 + CO2:1 N2O:1 + + + + + N + CO2 [=] NO + CO + + + 3.000000E+09 + 0 + 11300.000000 + + + CO2:1 N:1 + CO:1 NO:1 + + + + + O + CH3 =] H + H2 + CO + + + 3.370000E+10 + 0 + 0.000000 + + + CH3:1 O:1 + H2:1 H:1 CO:1 + + + + + O + C2H4 [=] H + CH2CHO + + + 6.700000E+03 + 1.8300000000000001 + 220.000000 + + + C2H4:1 O:1 + H:1 CH2CHO:1 + + + + + O + C2H5 [=] H + CH3CHO + + + 1.096000E+11 + 0 + 0.000000 + + + C2H5:1 O:1 + H:1 CH3CHO:1 + + + + + OH + HO2 [=] O2 + H2O + + + 5.000000E+12 + 0 + 17330.000000 + + + HO2:1 OH:1 + H2O:1 O2:1 + + + + + OH + CH3 =] H2 + CH2O + + + 8.000000E+06 + 0.5 + -1755.000000 + + + CH3:1 OH:1 + H2:1 CH2O:1 + + + + + CH + H2 (+ M) [=] CH3 (+ M) + + + 1.970000E+09 + 0.42999999999999999 + -370.000000 + + + 4.820000E+19 + -2.7999999999999998 + 590.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.578 122 2535 9365 + + H2:1 CH:1 + CH3:1 + + + + + CH2 + O2 =] 2 H + CO2 + + + 5.800000E+09 + 0 + 1500.000000 + + + CH2:1 O2:1 + H:2 CO2:1 + + + + + CH2 + O2 [=] O + CH2O + + + 2.400000E+09 + 0 + 1500.000000 + + + CH2:1 O2:1 + CH2O:1 O:1 + + + + + CH2 + CH2 =] 2 H + C2H2 + + + 2.000000E+11 + 0 + 10989.000000 + + + CH2:2 + H:2 C2H2:1 + + + + + CH2(S) + H2O =] H2 + CH2O + + + 6.820000E+07 + 0.25 + -935.000000 + + + CH2(S):1 H2O:1 + H2:1 CH2O:1 + + + + + C2H3 + O2 [=] O + CH2CHO + + + 3.030000E+08 + 0.28999999999999998 + 11.000000 + + + C2H3:1 O2:1 + CH2CHO:1 O:1 + + + + + C2H3 + O2 [=] HO2 + C2H2 + + + 1.337000E+03 + 1.6100000000000001 + -384.000000 + + + C2H3:1 O2:1 + HO2:1 C2H2:1 + + + + + O + CH3CHO [=] OH + CH2CHO + + + 5.840000E+09 + 0 + 1808.000000 + + + CH3CHO:1 O:1 + CH2CHO:1 OH:1 + + + + + O + CH3CHO =] OH + CH3 + CO + + + 5.840000E+09 + 0 + 1808.000000 + + + CH3CHO:1 O:1 + CH3:1 CO:1 OH:1 + + + + + O2 + CH3CHO =] HO2 + CH3 + CO + + + 3.010000E+10 + 0 + 39150.000000 + + + CH3CHO:1 O2:1 + CO:1 CH3:1 HO2:1 + + + + + H + CH3CHO [=] CH2CHO + H2 + + + 2.050000E+06 + 1.1599999999999999 + 2405.000000 + + + H:1 CH3CHO:1 + H2:1 CH2CHO:1 + + + + + H + CH3CHO =] CH3 + H2 + CO + + + 2.050000E+06 + 1.1599999999999999 + 2405.000000 + + + H:1 CH3CHO:1 + H2:1 CH3:1 CO:1 + + + + + OH + CH3CHO =] CH3 + H2O + CO + + + 2.343000E+07 + 0.72999999999999998 + -1113.000000 + + + CH3CHO:1 OH:1 + H2O:1 CH3:1 CO:1 + + + + + HO2 + CH3CHO =] CH3 + H2O2 + CO + + + 3.010000E+09 + 0 + 11923.000000 + + + CH3CHO:1 HO2:1 + CH3:1 CO:1 H2O2:1 + + + + + CH3 + CH3CHO =] CH3 + CH4 + CO + + + 2.720000E+03 + 1.77 + 5920.000000 + + + CH3CHO:1 CH3:1 + CO:1 CH3:1 CH4:1 + + + + + H + CH2CO (+ M) [=] CH2CHO (+ M) + + + 4.865000E+08 + 0.42199999999999999 + -1755.000000 + + + 1.012000E+36 + -7.6299999999999999 + 3854.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.465 201 1773 5333 + + H:1 CH2CO:1 + CH2CHO:1 + + + + + O + CH2CHO =] H + CH2 + CO2 + + + 1.500000E+11 + 0 + 0.000000 + + + CH2CHO:1 O:1 + H:1 CH2:1 CO2:1 + + + + + O2 + CH2CHO =] OH + CO + CH2O + + + 1.810000E+07 + 0 + 0.000000 + + + CH2CHO:1 O2:1 + CH2O:1 CO:1 OH:1 + + + + + O2 + CH2CHO =] OH + 2 HCO + + + 2.350000E+07 + 0 + 0.000000 + + + CH2CHO:1 O2:1 + HCO:2 OH:1 + + + + + H + CH2CHO [=] CH3 + HCO + + + 2.200000E+10 + 0 + 0.000000 + + + H:1 CH2CHO:1 + CH3:1 HCO:1 + + + + + H + CH2CHO [=] CH2CO + H2 + + + 1.100000E+10 + 0 + 0.000000 + + + H:1 CH2CHO:1 + H2:1 CH2CO:1 + + + + + OH + CH2CHO [=] H2O + CH2CO + + + 1.200000E+10 + 0 + 0.000000 + + + CH2CHO:1 OH:1 + H2O:1 CH2CO:1 + + + + + OH + CH2CHO [=] HCO + CH2OH + + + 3.010000E+10 + 0 + 0.000000 + + + CH2CHO:1 OH:1 + CH2OH:1 HCO:1 + + + + + CH3 + C2H5 (+ M) [=] C3H8 (+ M) + + + 9.430000E+09 + 0 + 0.000000 + + + 2.710000E+68 + -16.82 + 13065.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.1527 291 2742 7748 + + C2H5:1 CH3:1 + C3H8:1 + + + + + O + C3H8 [=] OH + C3H7 + + + 1.930000E+02 + 2.6800000000000002 + 3716.000000 + + + C3H8:1 O:1 + C3H7:1 OH:1 + + + + + H + C3H8 [=] C3H7 + H2 + + + 1.320000E+03 + 2.54 + 6756.000000 + + + H:1 C3H8:1 + H2:1 C3H7:1 + + + + + OH + C3H8 [=] C3H7 + H2O + + + 3.160000E+04 + 1.8 + 934.000000 + + + C3H8:1 OH:1 + C3H7:1 H2O:1 + + + + + C3H7 + H2O2 [=] HO2 + C3H8 + + + 3.780000E-01 + 2.7200000000000002 + 1500.000000 + + + C3H7:1 H2O2:1 + HO2:1 C3H8:1 + + + + + CH3 + C3H8 [=] C3H7 + CH4 + + + 9.030000E-04 + 3.6499999999999999 + 7154.000000 + + + CH3:1 C3H8:1 + C3H7:1 CH4:1 + + + + + CH3 + C2H4 (+ M) [=] C3H7 (+ M) + + + 2.550000E+03 + 1.6000000000000001 + 5700.000000 + + + 3.000000E+57 + -14.6 + 18170.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.1894 277 8748 7891 + + CH3:1 C2H4:1 + C3H7:1 + + + + + O + C3H7 [=] C2H5 + CH2O + + + 9.640000E+10 + 0 + 0.000000 + + + C3H7:1 O:1 + CH2O:1 C2H5:1 + + + + + H + C3H7 (+ M) [=] C3H8 (+ M) + + + 3.613000E+10 + 0 + 0.000000 + + + 4.420000E+55 + -13.545 + 11357.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.315 369 3285 6667 + + H:1 C3H7:1 + C3H8:1 + + + + + H + C3H7 [=] CH3 + C2H5 + + + 4.060000E+03 + 2.1899999999999999 + 890.000000 + + + H:1 C3H7:1 + C2H5:1 CH3:1 + + + + + OH + C3H7 [=] C2H5 + CH2OH + + + 2.410000E+10 + 0 + 0.000000 + + + C3H7:1 OH:1 + CH2OH:1 C2H5:1 + + + + + HO2 + C3H7 [=] O2 + C3H8 + + + 2.550000E+07 + 0.255 + -943.000000 + + + C3H7:1 HO2:1 + O2:1 C3H8:1 + + + + + HO2 + C3H7 =] OH + C2H5 + CH2O + + + 2.410000E+10 + 0 + 0.000000 + + + C3H7:1 HO2:1 + CH2O:1 C2H5:1 OH:1 + + + + + CH3 + C3H7 [=] 2 C2H5 + + + 1.927000E+10 + -0.32000000000000001 + 0.000000 + + + C3H7:1 CH3:1 + C2H5:2 + + + diff --git a/test_problems/ChemEquil_gri_pairs/gri_pairs.cpp b/test_problems/ChemEquil_gri_pairs/gri_pairs.cpp new file mode 100644 index 000000000..35115a1fa --- /dev/null +++ b/test_problems/ChemEquil_gri_pairs/gri_pairs.cpp @@ -0,0 +1,76 @@ +/* + * $Author$ + * $Date$ + * $Revision$ + * + * 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; + } +} diff --git a/test_problems/ChemEquil_gri_pairs/output_blessed.txt b/test_problems/ChemEquil_gri_pairs/output_blessed.txt new file mode 100644 index 000000000..aa6bca513 --- /dev/null +++ b/test_problems/ChemEquil_gri_pairs/output_blessed.txt @@ -0,0 +1,441 @@ + + 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 diff --git a/test_problems/ChemEquil_gri_pairs/runtest b/test_problems/ChemEquil_gri_pairs/runtest new file mode 100755 index 000000000..05370a71e --- /dev/null +++ b/test_problems/ChemEquil_gri_pairs/runtest @@ -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 +