From 18152a04b37ca2d8fd326ac17a67296ceb411f64 Mon Sep 17 00:00:00 2001 From: Harry Moffat Date: Fri, 20 Oct 2006 21:12:45 +0000 Subject: [PATCH] Added another test program for the element potential equilibrium solver. This test does a matrix of T, pres, and mixture fraction for the gri30 mechanism. It does a total of 1500 calculation starting from a bad initial guess. --- test_problems/ChemEquil_gri_matrix/.cvsignore | 7 + .../ChemEquil_gri_matrix/Makefile.in | 110 + test_problems/ChemEquil_gri_matrix/gri30.xml | 6173 +++++++++++++++++ .../ChemEquil_gri_matrix/gri_matrix.cpp | 249 + .../ChemEquil_gri_matrix/output_blessed.txt | 290 + test_problems/ChemEquil_gri_matrix/runtest | 32 + 6 files changed, 6861 insertions(+) create mode 100644 test_problems/ChemEquil_gri_matrix/.cvsignore create mode 100644 test_problems/ChemEquil_gri_matrix/Makefile.in create mode 100644 test_problems/ChemEquil_gri_matrix/gri30.xml create mode 100644 test_problems/ChemEquil_gri_matrix/gri_matrix.cpp create mode 100644 test_problems/ChemEquil_gri_matrix/output_blessed.txt create mode 100755 test_problems/ChemEquil_gri_matrix/runtest diff --git a/test_problems/ChemEquil_gri_matrix/.cvsignore b/test_problems/ChemEquil_gri_matrix/.cvsignore new file mode 100644 index 000000000..945b4c162 --- /dev/null +++ b/test_problems/ChemEquil_gri_matrix/.cvsignore @@ -0,0 +1,7 @@ +Makefile +csvCode.txt +diff_test.out +gri_matrix +output.txt +outputa.txt +tmp diff --git a/test_problems/ChemEquil_gri_matrix/Makefile.in b/test_problems/ChemEquil_gri_matrix/Makefile.in new file mode 100644 index 000000000..e5dbaa77c --- /dev/null +++ b/test_problems/ChemEquil_gri_matrix/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_matrix + +# the object files to be linked together. List those generated from Fortran +# and from C/C++ separately +OBJS = gri_matrix.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_matrix/gri30.xml b/test_problems/ChemEquil_gri_matrix/gri30.xml new file mode 100644 index 000000000..6acba138c --- /dev/null +++ b/test_problems/ChemEquil_gri_matrix/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_matrix/gri_matrix.cpp b/test_problems/ChemEquil_gri_matrix/gri_matrix.cpp new file mode 100644 index 000000000..a6f8d65d6 --- /dev/null +++ b/test_problems/ChemEquil_gri_matrix/gri_matrix.cpp @@ -0,0 +1,249 @@ +/* + * $Author$ + * $Date$ + * $Revision$ + * + * 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) { + int numSucc = 0; + int numFail = 0; + try { + int retnSub; + double T = 500.; + + IdealGasMix g("gri30.xml", "gri30_mix"); + double pres = OneAtm; + + int kk = g.nSpecies(); + vector_fp Xmol(kk, 0.0); + int iCH4 = g.speciesIndex("CH4"); + int iO2 = g.speciesIndex("O2"); + int iN2 = g.speciesIndex("N2"); + + /* + * Do an initial calculation that can be debugged + * easily + */ + Xmol[iCH4] = 0.6; + Xmol[iO2] = 0.0; + Xmol[iN2] = 0.4; + g.setState_TPX(T, pres, DATA_PTR(Xmol)); + try { + retnSub = equilibrate(g, "TP", -1); + cout << g; + if (retnSub != 1) { + cerr << "ERROR: ChemEquil equilibration step failed at " + << " T = " << T + << " Pres = " << pres + << endl; + cout << "ERROR: ChemEquil equilibration step failed at " + << " T = " << T + << " Pres = " << pres + << endl; + exit(-1); + } + } catch (CanteraError) { + cout << g; + showErrors(cerr); + cerr << "ERROR: equilibration step failed at " + << " T = " << T + << " Pres = " << pres + << endl; + cout << "ERROR: equilibration step failed at " + << " T = " << T + << " Pres = " << pres + << endl; + exit(-1); + } + + /* + * Do an initial calculation that can be debugged + * easily + */ + Xmol[iCH4] = 0.0; + Xmol[iO2] = 0.6; + Xmol[iN2] = 0.4; + g.setState_TPX(T, pres, DATA_PTR(Xmol)); + try { + retnSub = equilibrate(g, "TP", -1); + cout << g; + if (retnSub != 1) { + cerr << "ERROR: ChemEquil equilibration step failed at " + << " T = " << T + << " Pres = " << pres + << endl; + cout << "ERROR: ChemEquil equilibration step failed at " + << " T = " << T + << " Pres = " << pres + << endl; + exit(-1); + } + } catch (CanteraError) { + cout << g; + showErrors(cerr); + cerr << "ERROR: equilibration step failed at " + << " T = " << T + << " Pres = " << pres + << endl; + cout << "ERROR: equilibration step failed at " + << " T = " << T + << " Pres = " << pres + << endl; + exit(-1); + } + + /* + * Do an initial calculation that can be debugged + * easily + */ + Xmol[iCH4] = 0.3; + Xmol[iO2] = 0.3; + Xmol[iN2] = 0.4; + T = 2000.; + pres = OneAtm; + g.setState_TPX(T, pres, DATA_PTR(Xmol)); + try { + retnSub = equilibrate(g, "TP", -1); + cout << g; + if (retnSub != 1) { + cerr << "ERROR: ChemEquil equilibration step failed at " + << " T = " << T + << " Pres = " << pres + << endl; + cout << "ERROR: ChemEquil equilibration step failed at " + << " T = " << T + << " Pres = " << pres + << endl; + exit(-1); + } + } catch (CanteraError) { + cout << g; + showErrors(cerr); + cerr << "ERROR: equilibration step failed at " + << " T = " << T + << " Pres = " << pres + << endl; + cout << "ERROR: equilibration step failed at " + << " T = " << T + << " Pres = " << pres + << endl; + exit(-1); + } + + /* + * Do an initial calculation that can be debugged + * easily + */ + Xmol[iCH4] = 0.3; + Xmol[iO2] = 0.3; + Xmol[iN2] = 0.0; + T = 2000.; + pres = 1.0; + g.setState_TPX(T, pres, DATA_PTR(Xmol)); + try { + retnSub = equilibrate(g, "TP", -1); + cout << g; + if (retnSub != 1) { + cerr << "ERROR: ChemEquil equilibration step failed at " + << " T = " << T + << " Pres = " << pres + << endl; + cout << "ERROR: ChemEquil equilibration step failed at " + << " T = " << T + << " Pres = " << pres + << endl; + exit(-1); + } + } catch (CanteraError) { + cout << g; + showErrors(cerr); + cerr << "ERROR: equilibration step failed at " + << " T = " << T + << " Pres = " << pres + << endl; + cout << "ERROR: equilibration step failed at " + << " T = " << T + << " Pres = " << pres + << endl; + exit(-1); + } + + /* + * OK do the matrix. + */ + bool showResults = false; + for (int iS = 0; iS < 6; iS++) { + Xmol[iCH4] = iS * 0.6 / 5.0; + Xmol[iO2] = 1.0 - Xmol[iCH4] - Xmol[iN2]; + for (int iP = 0; iP < 10; iP++) { + pres = pow(10.0, iP) *1.0E-2; + for (int iT = 0; iT < 25; iT++) { + double T = 100. * iT + 300.; + + /* + * Reset mole fractions to a base state + */ + g.setState_TPX(T, pres, DATA_PTR(Xmol)); + + retnSub = 0; + try { + retnSub = equilibrate(g, "TP", -1); + if (retnSub != 1) { + cerr << "ERROR: ChemEquil equilibration step failed at " + << " T = " << T + << " Pres = " << pres + << endl; + cout << "ERROR: ChemEquil equilibration step failed at " + << " T = " << T + << " Pres = " << pres + << endl; + } + } catch (CanteraError) { + showErrors(cerr); + cerr << "ERROR: equilibration step failed at " + << " T = " << T + << " Pres = " << pres + << endl; + cout << "ERROR: equilibration step failed at " + << " T = " << T + << " Pres = " << pres + << endl; + } + if (showResults) { + cout << g; + } + if (retnSub ==1) { + numSucc++; + } else { + numFail++; + } + + } + } + } + + cout << "NUMBER OF SUCCESSES = " << numSucc << endl; + cout << "NUMBER OF FAILURES = " << numFail << endl; + + return numFail; + } + catch (CanteraError) { + showErrors(cerr); + cerr << "ERROR: program terminating due to unforeseen circumstances." << endl; + return -1; + } +} diff --git a/test_problems/ChemEquil_gri_matrix/output_blessed.txt b/test_problems/ChemEquil_gri_matrix/output_blessed.txt new file mode 100644 index 000000000..c3f2ee4f8 --- /dev/null +++ b/test_problems/ChemEquil_gri_matrix/output_blessed.txt @@ -0,0 +1,290 @@ + + gri30_mix: + + temperature 500 K + pressure 101325 Pa + density 0.507719 kg/m^3 + mean mol. weight 20.8311 amu + + 1 kg 1 kmol + ----------- ------------ + enthalpy -1.7981e+06 -3.746e+07 J + internal energy -1.99767e+06 -4.161e+07 J + entropy 10204.8 2.126e+05 J/K + Gibbs function -6.90049e+06 -1.437e+08 J + heat capacity c_p 1908.33 3.975e+04 J/K + heat capacity c_v 1509.19 3.144e+04 J/K + + X Y Chem. Pot. / RT + ------------- ------------ ------------ + H2 0.000116242 1.1249e-05 -25.1739 + H 7.50073e-23 3.62934e-24 -12.587 + O 0 0 + O2 0 0 + OH 0 0 + H2O 0 0 + HO2 0 0 + H2O2 0 0 + C 2.51101e-63 1.44783e-63 8.95153 + CH 5.65939e-55 3.53699e-55 -3.63544 + CH2 2.17058e-38 1.46159e-38 -16.2224 + CH2(S) 1.35699e-42 9.13749e-43 -16.2224 + CH3 3.27367e-18 2.36277e-18 -28.8094 + CH4 0.599767 0.461903 -41.3964 + CO 0 0 + CO2 0 0 + HCO 0 0 + CH2O 0 0 + CH2OH 0 0 + CH3O 0 0 + CH3OH 0 0 + C2H 3.61998e-46 4.34965e-46 5.31609 + C2H2 6.0347e-17 7.5431e-17 -7.27089 + C2H3 3.63018e-28 4.71321e-28 -19.8579 + C2H4 1.47659e-08 1.98857e-08 -32.4448 + C2H5 1.95525e-19 2.7278e-19 -45.0318 + C2H6 0.000116084 0.000167567 -57.6188 + HCCO 0 0 + CH2CO 0 0 + HCCOH 0 0 + N 2.91172e-47 1.95783e-47 -12.1739 + NH 3.97359e-39 2.8641e-39 -24.7609 + NH2 1.27658e-26 9.81908e-27 -37.3479 + NH3 2.50763e-07 2.05013e-07 -49.9348 + NNH 6.80126e-31 9.47538e-31 -36.9348 + NO 0 0 + NO2 0 0 + N2O 0 0 + HNO 0 0 + CN 3.39689e-37 4.24268e-37 -3.22238 + HCN 1.71533e-10 2.22543e-10 -15.8094 + H2CN 6.1207e-27 8.237e-27 -28.3963 + HCNN 8.8321e-48 1.73972e-47 -27.9833 + HCNO 0 0 + HOCN 0 0 + HNCO 0 0 + NCO 0 0 + N2 0.4 0.537918 -24.3478 + AR 0 0 + C3H7 3.21265e-22 6.64529e-22 -61.2542 + C3H8 2.52213e-07 5.339e-07 -73.8412 + CH2CHO 0 0 + CH3CHO 0 0 + + gri30_mix: + + temperature 500 K + pressure 101325 Pa + density 0.741058 kg/m^3 + mean mol. weight 30.4047 amu + + 1 kg 1 kmol + ----------- ------------ + enthalpy 198008 6.02e+06 J + internal energy 61277.4 1.863e+06 J + entropy 7258.13 2.207e+05 J/K + Gibbs function -3.43106e+06 -1.043e+08 J + heat capacity c_p 1003.28 3.05e+04 J/K + heat capacity c_v 729.823 2.219e+04 J/K + + X Y Chem. Pot. / RT + ------------- ------------ ------------ + H2 0 0 + H 0 0 + O 8.98043e-24 4.72564e-24 -12.7954 + O2 0.6 0.631458 -25.5908 + OH 0 0 + H2O 0 0 + HO2 0 0 + H2O2 0 0 + C 0 0 + CH 0 0 + CH2 0 0 + CH2(S) 0 0 + CH3 0 0 + CH4 0 0 + CO 0 0 + CO2 0 0 + HCO 0 0 + CH2O 0 0 + CH2OH 0 0 + CH3O 0 0 + CH3OH 0 0 + C2H 0 0 + C2H2 0 0 + C2H3 0 0 + C2H4 0 0 + C2H5 0 0 + C2H6 0 0 + HCCO 0 0 + CH2CO 0 0 + HCCOH 0 0 + N 2.91172e-47 1.34136e-47 -12.1739 + NH 0 0 + NH2 0 0 + NH3 0 0 + NNH 0 0 + NO 6.40857e-10 6.32457e-10 -24.9693 + NO2 6.36105e-08 9.62495e-08 -37.7647 + N2O 1.20106e-13 1.73862e-13 -37.1432 + HNO 0 0 + CN 0 0 + HCN 0 0 + H2CN 0 0 + HCNN 0 0 + HCNO 0 0 + HOCN 0 0 + HNCO 0 0 + NCO 0 0 + N2 0.4 0.368542 -24.3478 + AR 0 0 + C3H7 0 0 + C3H8 0 0 + CH2CHO 0 0 + CH3CHO 0 0 + + gri30_mix: + + temperature 2000 K + pressure 101325 Pa + density 0.120021 kg/m^3 + mean mol. weight 19.6972 amu + + 1 kg 1 kmol + ----------- ------------ + enthalpy -1.14349e+06 -2.252e+07 J + internal energy -1.98772e+06 -3.915e+07 J + entropy 12855 2.532e+05 J/K + Gibbs function -2.68534e+07 -5.289e+08 J + heat capacity c_p 2004.72 3.949e+04 J/K + heat capacity c_v 1582.61 3.117e+04 J/K + + X Y Chem. Pot. / RT + ------------- ------------ ------------ + H2 0.262869 0.0269029 -20.8151 + H 0.000834397 4.26975e-05 -10.4075 + O 1.45323e-07 1.18041e-07 -22.8166 + O2 4.72395e-08 7.67422e-08 -45.6333 + OH 6.26815e-05 5.41216e-05 -33.2242 + H2O 0.198012 0.181103 -43.6317 + HO2 4.13259e-11 6.925e-11 -56.0408 + H2O2 8.04483e-11 1.38924e-10 -66.4484 + C 9.37794e-16 5.71849e-16 -13.1535 + CH 2.5887e-15 1.71101e-15 -23.561 + CH2 2.34345e-13 1.66883e-13 -33.9686 + CH2(S) 1.13506e-14 8.08304e-15 -33.9686 + CH3 5.70093e-11 4.3515e-11 -44.3761 + CH4 9.12163e-10 7.42928e-10 -54.7837 + CO 0.198076 0.281674 -35.9701 + CO2 0.0325892 0.0728146 -58.7868 + HCO 5.95957e-08 8.77975e-08 -46.3777 + CH2O 2.14619e-08 3.27164e-08 -56.7852 + CH2OH 3.20751e-13 5.05364e-13 -67.1928 + CH3O 4.25882e-15 6.71004e-15 -67.1928 + CH3OH 7.49906e-13 1.2199e-12 -77.6003 + C2H 1.13972e-17 1.44828e-17 -36.7145 + C2H2 1.92206e-13 2.54078e-13 -47.122 + C2H3 8.41511e-18 1.15546e-17 -57.5296 + C2H4 3.42916e-16 4.88397e-16 -67.9371 + C2H5 2.15437e-20 3.17861e-20 -78.3447 + C2H6 4.61488e-20 7.04504e-20 -88.7522 + HCCO 5.83197e-15 1.2148e-14 -59.5311 + CH2CO 2.60466e-13 5.5588e-13 -69.9387 + HCCOH 1.13765e-16 2.42793e-16 -69.9387 + N 5.02707e-10 3.57477e-10 -14.0552 + NH 1.50719e-09 1.14889e-09 -24.4627 + NH2 1.44254e-08 1.17343e-08 -34.8703 + NH3 1.53645e-06 1.32844e-06 -45.2778 + NNH 6.16147e-10 9.07817e-10 -38.5179 + NO 2.27843e-06 3.47089e-06 -36.8718 + NO2 1.87305e-12 4.37477e-12 -59.6885 + N2O 8.05639e-11 1.80018e-10 -50.9271 + HNO 3.16512e-10 4.98361e-10 -47.2794 + CN 1.06666e-11 1.40893e-11 -27.2087 + HCN 1.6694e-07 2.29051e-07 -37.6162 + H2CN 2.03354e-13 2.89418e-13 -48.0238 + HCNN 9.59376e-19 1.99853e-18 -51.6714 + HCNO 2.14902e-15 4.69415e-15 -60.4329 + HOCN 7.61903e-11 1.66424e-10 -60.4329 + HNCO 4.82851e-08 1.0547e-07 -60.4329 + NCO 4.83294e-11 1.03094e-10 -50.0253 + N2 0.307552 0.437403 -28.1104 + AR 0 0 + C3H7 2.6613e-30 5.82171e-30 -112.313 + C3H8 5.43498e-30 1.21674e-29 -122.721 + CH2CHO 6.11141e-18 1.33555e-17 -80.3462 + CH3CHO 3.34175e-17 7.47388e-17 -90.7538 + + gri30_mix: + + temperature 2000 K + pressure 1 Pa + density 8.11603e-07 kg/m^3 + mean mol. weight 13.4961 amu + + 1 kg 1 kmol + ----------- ------------ + enthalpy 1.84736e+06 2.493e+07 J + internal energy 615230 8.303e+06 J + entropy 24280.4 3.277e+05 J/K + Gibbs function -4.67135e+07 -6.304e+08 J + heat capacity c_p 2638.92 3.562e+04 J/K + heat capacity c_v 2022.85 2.73e+04 J/K + + X Y Chem. Pot. / RT + ------------- ------------ ------------ + H2 0.234986 0.0350993 -32.4533 + H 0.251121 0.0187546 -16.2267 + O 0.0158988 0.0188478 -22.7399 + O2 0.00558021 0.0132305 -45.4799 + OH 0.0203687 0.0256679 -38.9666 + H2O 0.19112 0.255117 -55.1932 + HO2 1.44997e-08 3.54612e-08 -61.7065 + H2O2 8.38392e-11 2.11303e-10 -77.9332 + C 1.04601e-15 9.30911e-16 -24.5704 + CH 8.57638e-18 8.27316e-18 -40.797 + CH2 2.30606e-18 2.39676e-18 -57.0237 + CH2(S) 1.11695e-19 1.16088e-19 -57.0237 + CH3 1.6663e-18 1.85628e-18 -73.2503 + CH4 7.91906e-20 9.41336e-20 -89.477 + CO 0.238548 0.495094 -47.3103 + CO2 0.0423771 0.138189 -70.0502 + HCO 2.13182e-10 4.58369e-10 -63.5369 + CH2O 2.28033e-13 5.07331e-13 -79.7636 + CH2OH 1.01226e-20 2.32768e-20 -95.9903 + CH3O 1.34404e-22 3.09061e-22 -95.9903 + CH3OH 7.02945e-23 1.66892e-22 -112.217 + C2H 4.15655e-25 7.70877e-25 -65.3674 + C2H2 2.08207e-23 4.01692e-23 -81.594 + C2H3 2.70758e-30 5.42591e-30 -97.8207 + C2H4 3.27719e-31 6.81215e-31 -114.047 + C2H5 6.11544e-38 1.31686e-37 -130.274 + C2H6 3.89099e-40 8.66922e-40 -146.501 + HCCO 2.29649e-22 6.98154e-22 -88.1073 + CH2CO 3.04645e-23 9.489e-23 -104.334 + HCCOH 1.33061e-26 4.14454e-26 -104.334 + N 0 0 + NH 0 0 + NH2 0 0 + NH3 0 0 + NNH 0 0 + NO 0 0 + NO2 0 0 + N2O 0 0 + HNO 0 0 + CN 0 0 + HCN 0 0 + H2CN 0 0 + HCNN 0 0 + HCNO 0 0 + HOCN 0 0 + HNCO 0 0 + NCO 0 0 + N2 0 0 + AR 0 0 + C3H7 7.33667e-58 2.34236e-57 -187.298 + C3H8 4.45038e-60 1.4541e-59 -203.524 + CH2CHO 2.12313e-30 6.77164e-30 -120.561 + CH3CHO 3.44828e-32 1.12557e-31 -136.787 +NUMBER OF SUCCESSES = 1500 +NUMBER OF FAILURES = 0 diff --git a/test_problems/ChemEquil_gri_matrix/runtest b/test_problems/ChemEquil_gri_matrix/runtest new file mode 100755 index 000000000..e5b20c3f8 --- /dev/null +++ b/test_problems/ChemEquil_gri_matrix/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_matrix > output.txt +retnStat=$? +if [ $retnStat != "0" ] +then + temp_success="0" + echo "silane_equil 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_matrix test" +else + echo "unsuccessful diff comparison on ChemEquil_gri_matrix test" + echo "FAILED" > csvCode.txt + temp_success="0" +fi +