From 5448b36dc34652da819215c606c8d14b2fea17e8 Mon Sep 17 00:00:00 2001 From: Harry Moffat Date: Wed, 5 Jul 2006 21:23:39 +0000 Subject: [PATCH] Added another test to add coverage to the ctml to xml treatment of neg A coefficients. --- test_problems/min_python/Makefile.in | 4 + test_problems/min_python/negATest/.cvsignore | 23 + test_problems/min_python/negATest/Makefile.in | 113 ++++ .../min_python/negATest/negATest.cpp | 113 ++++ .../min_python/negATest/negATest_blessed.out | 27 + test_problems/min_python/negATest/noxNeg.cti | 300 ++++++++++ .../min_python/negATest/noxNeg_blessed.xml | 514 ++++++++++++++++++ test_problems/min_python/negATest/runtest | 44 ++ 8 files changed, 1138 insertions(+) create mode 100644 test_problems/min_python/negATest/.cvsignore create mode 100644 test_problems/min_python/negATest/Makefile.in create mode 100644 test_problems/min_python/negATest/negATest.cpp create mode 100644 test_problems/min_python/negATest/negATest_blessed.out create mode 100644 test_problems/min_python/negATest/noxNeg.cti create mode 100644 test_problems/min_python/negATest/noxNeg_blessed.xml create mode 100755 test_problems/min_python/negATest/runtest diff --git a/test_problems/min_python/Makefile.in b/test_problems/min_python/Makefile.in index 717376d12..ea5107dde 100644 --- a/test_problems/min_python/Makefile.in +++ b/test_problems/min_python/Makefile.in @@ -10,13 +10,17 @@ test_cathermo=@NEED_CATHERMO@ all: cd minDiamond; @MAKE@ all + cd negATest; @MAKE@ all test: cd minDiamond; @MAKE@ test + cd negATest; @MAKE@ test clean: $(RM) *.*~ cd minDiamond; @MAKE@ clean + cd negATest; @MAKE@ clean depends: cd minDiamond; @MAKE@ depends + cd negATest; @MAKE@ depends diff --git a/test_problems/min_python/negATest/.cvsignore b/test_problems/min_python/negATest/.cvsignore new file mode 100644 index 000000000..e8aee5a04 --- /dev/null +++ b/test_problems/min_python/negATest/.cvsignore @@ -0,0 +1,23 @@ +Makefile +csvCode.txt +diff_test.out +output.txt +runDiamond +ct2ctml.log +xml_diff_test.out +.depends +*.d +.cttmp.py +runDiamond.ilk +diamondSurf.pdb +diamonda.xml +outputa.txt +test.xml +fracCoeff +Sun* +fraca.xml +testdest.xml +testdest2.xml +negATest +diff_xml.out +noxNeg.xml diff --git a/test_problems/min_python/negATest/Makefile.in b/test_problems/min_python/negATest/Makefile.in new file mode 100644 index 000000000..f916ce05b --- /dev/null +++ b/test_problems/min_python/negATest/Makefile.in @@ -0,0 +1,113 @@ +#!/bin/sh + +############################################################################ +# +# Makefile to compile and link a C++ application to +# Cantera. +# +############################################################################# + +# addition to suffixes +.SUFFIXES : .d + +# the name of the executable program to be created +PROG_NAME = negATest + +# the object files to be linked together. List those generated from Fortran +# and from C/C++ separately +OBJS = negATest.o + +# Location of the current build. Will assume that tests are run +# in the source directory tree location +src_dir_tree = 1 + +# additional flags to be passed to the linker. If your program +# requires other external libraries, put them here +LINK_OPTIONS = @EXTRA_LINK@ + +############################################################################# + +# Check to see whether we are in the msvc++ environment +os_is_win = @OS_IS_WIN@ + +# Fortran libraries +FORT_LIBS = @FLIBS@ + +# the C++ compiler +CXX = @CXX@ + +# C++ compile flags +ifeq ($(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@: Interface.h + $(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 rule makes a single program +all: $(PROGRAM) + +# Rule to make the program +$(PROGRAM): $(OBJS) $(CANTERA_LIBDIR)/libcantera.a + $(CXX) -o $(PROGRAM) $(OBJS) $(LCXX_FLAGS) $(LINK_OPTIONS) \ + $(CANTERA_LIBS) @LIBS@ $(FORT_LIBS) \ + $(LCXX_END_LIBS) + +# depends target +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 target -> clean up +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/min_python/negATest/negATest.cpp b/test_problems/min_python/negATest/negATest.cpp new file mode 100644 index 000000000..9e253fb74 --- /dev/null +++ b/test_problems/min_python/negATest/negATest.cpp @@ -0,0 +1,113 @@ + +/* + * $Author$ + * $Date$ + * $Revision$ + * + + */ +#ifdef SRCDIRTREE +#include "ct_defs.h" +#include "ctml.h" +#include "GasKinetics.h" +#include "importCTML.h" +#include "ThermoPhase.h" +#include "InterfaceKinetics.h" +#else +#include "Cantera.h" +#include "kernel/ct_defs.h" +#include "kernel/ctml.h" +#include "kernel/GasKinetics.h" +#include "kernel/importCTML.h" +#include "kernel/ThermoPhase.h" +#include "kernel/InterfaceKinetics.h" +#endif + +using namespace Cantera; + +# +int main(int argc, char **argv) { + try { + int i; + string infile = "noxNeg.cti"; + double x[20]; + double cdot[20], ddot[20]; + + XML_Node *xc = new XML_Node(); + string path = findInputFile(infile); + ctml::get_CTML_Tree(xc, path); + + XML_Node * const xg = xc->findNameID("phase", "air"); + ThermoPhase *gasTP = newPhase(*xg); + int nsp = gasTP->nSpecies(); + cout << "Number of species = " << nsp << endl; + + + vector phaseList; + phaseList.push_back(gasTP); + GasKinetics *iKin_ptr = new GasKinetics(); + importKinetics(*xg, phaseList, iKin_ptr); + int nr = iKin_ptr->nReactions(); + cout << "Number of reactions = " << nr << endl; + + int iH2 = gasTP->speciesIndex("H2"); + int iH = gasTP->speciesIndex("H"); + int iO2 = gasTP->speciesIndex("O2"); + int iOH = gasTP->speciesIndex("OH"); + int iH2O = gasTP->speciesIndex("H2O"); + int iNH = gasTP->speciesIndex("NH"); + int iNO = gasTP->speciesIndex("NO"); + int iN2O = gasTP->speciesIndex("N2O"); + + for (i = 0; i < nsp; i++) { + x[i] = 0.0; + } + x[iH2O] = 1.0 /2.0; + x[iOH] = 0.1 /2.0; + x[iH] = 0.2 /2.0; + x[iO2] = 0.3 /2.0; + x[iH2] = 0.25 /2.0; + x[iNH] = 0.05/2.0; + x[iNO] = 0.05/2.0; + x[iN2O] = 0.05/2.0; + + double p = OneAtm; + + gasTP->setState_TPX(2000., p, x); + + + double src[20]; + for (i = 0; i < 20; i++) src[i] = 0.0; + iKin_ptr->getNetProductionRates(src); + + for (i = 0; i < nsp; i++) { + string sSt = gasTP->speciesName(i); + printf("rop [ %d:%s ] = %g \n", i, sSt.c_str(), src[i]); + } + + int nReactions = iKin_ptr->nReactions(); + cout << "number of reactions = " << nReactions << endl; + + double fwd_rop[20]; + double rev_rop[20]; + iKin_ptr->getFwdRatesOfProgress(fwd_rop); + iKin_ptr->getRevRatesOfProgress(rev_rop); + for (i = 0; i < nReactions; i++) { + printf("fwd_rop[%3d] = %13g rev_rop[%3d] = %13g\n", i, fwd_rop[i], + i, rev_rop[i]); + } + + + + iKin_ptr->getCreationRates(cdot); + iKin_ptr->getDestructionRates(ddot); + + + return 0; + } + catch (CanteraError) { + showErrors(cerr); + cerr << "program terminating." << endl; + return -1; + } +} diff --git a/test_problems/min_python/negATest/negATest_blessed.out b/test_problems/min_python/negATest/negATest_blessed.out new file mode 100644 index 000000000..d170960c3 --- /dev/null +++ b/test_problems/min_python/negATest/negATest_blessed.out @@ -0,0 +1,27 @@ +Number of species = 12 +Number of reactions = 12 +rop [ 0:O ] = 0.447058 +rop [ 1:O2 ] = -0.0021443 +rop [ 2:N ] = 0 +rop [ 3:NO ] = -279.361 +rop [ 4:NO2 ] = 0.00214319 +rop [ 5:N2O ] = 278.914 +rop [ 6:N2 ] = 0.444906 +rop [ 7:NH ] = -279.359 +rop [ 8:H ] = 279.359 +rop [ 9:H2O ] = 0 +rop [ 10:NH2 ] = 0 +rop [ 11:AR ] = 0 +number of reactions = 12 +fwd_rop[ 0] = 479.304 rev_rop[ 0] = 97.94 +fwd_rop[ 1] = -128.201 rev_rop[ 1] = -26.1964 +fwd_rop[ 2] = 0 rev_rop[ 2] = 0 +fwd_rop[ 3] = -0 rev_rop[ 3] = -0 +fwd_rop[ 4] = 0 rev_rop[ 4] = 1.10334e-06 +fwd_rop[ 5] = 0 rev_rop[ 5] = 0 +fwd_rop[ 6] = 0 rev_rop[ 6] = 0 +fwd_rop[ 7] = 0 rev_rop[ 7] = 0 +fwd_rop[ 8] = 0 rev_rop[ 8] = 6.58595e-06 +fwd_rop[ 9] = 0.444906 rev_rop[ 9] = 0 +fwd_rop[ 10] = 0 rev_rop[ 10] = 0 +fwd_rop[ 11] = 0 rev_rop[ 11] = 0.00214319 diff --git a/test_problems/min_python/negATest/noxNeg.cti b/test_problems/min_python/negATest/noxNeg.cti new file mode 100644 index 000000000..0e0b17ecd --- /dev/null +++ b/test_problems/min_python/negATest/noxNeg.cti @@ -0,0 +1,300 @@ +# +# Generated from file air.inp +# by ck2cti on Mon Aug 25 09:52:58 2003 +# +# Transport data from file ../transport/gri30_tran.dat. + +units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") + + +ideal_gas(name = "air", + elements = " O H N Ar ", + species = """ O O2 N NO NO2 N2O N2 NH H H2O NH2 AR """, + reactions = "all", + transport = "Mix", + initial_state = state(temperature = 900.0, + pressure = OneAtm, mole_fractions = 'O2:0.21, N2:0.78, AR:0.01') ) + + +#------------------------------------------------------------------------------- +# Species data +#------------------------------------------------------------------------------- + +species(name = "O", + atoms = " O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.168267100E+00, -3.279318840E-03, + 6.643063960E-06, -6.128066240E-09, 2.112659710E-12, + 2.912225920E+04, 2.051933460E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.569420780E+00, -8.597411370E-05, + 4.194845890E-08, -1.001777990E-11, 1.228336910E-15, + 2.921757910E+04, 4.784338640E+00] ) + ), + transport = gas_transport( + geom = "atom", + diam = 2.75, + well_depth = 80.00), + note = "L 1/90" + ) + +species(name = "O2", + atoms = " O:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.782456360E+00, -2.996734160E-03, + 9.847302010E-06, -9.681295090E-09, 3.243728370E-12, + -1.063943560E+03, 3.657675730E+00] ), + NASA( [ 1000.00, 3500.00], [ 3.282537840E+00, 1.483087540E-03, + -7.579666690E-07, 2.094705550E-10, -2.167177940E-14, + -1.088457720E+03, 5.453231290E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.46, + well_depth = 107.40, + polar = 1.60, + rot_relax = 3.80), + note = "TPIS89" + ) + +species(name = "N", + atoms = " N:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 5.610463700E+04, 4.193908700E+00] ), + NASA( [ 1000.00, 6000.00], [ 2.415942900E+00, 1.748906500E-04, + -1.190236900E-07, 3.022624500E-11, -2.036098200E-15, + 5.613377300E+04, 4.649609600E+00] ) + ), + transport = gas_transport( + geom = "atom", + diam = 3.30, + well_depth = 71.40), + note = "L 6/88" + ) + +species(name = "NO", + atoms = " N:1 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.218476300E+00, -4.638976000E-03, + 1.104102200E-05, -9.336135400E-09, 2.803577000E-12, + 9.844623000E+03, 2.280846400E+00] ), + NASA( [ 1000.00, 6000.00], [ 3.260605600E+00, 1.191104300E-03, + -4.291704800E-07, 6.945766900E-11, -4.033609900E-15, + 9.920974600E+03, 6.369302700E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.62, + well_depth = 97.53, + polar = 1.76, + rot_relax = 4.00), + note = "RUS 78" + ) + +species(name = "NO2", + atoms = " N:1 O:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.944031200E+00, -1.585429000E-03, + 1.665781200E-05, -2.047542600E-08, 7.835056400E-12, + 2.896617900E+03, 6.311991700E+00] ), + NASA( [ 1000.00, 6000.00], [ 4.884754200E+00, 2.172395600E-03, + -8.280690600E-07, 1.574751000E-10, -1.051089500E-14, + 2.316498300E+03, -1.174169500E-01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.50, + well_depth = 200.00, + rot_relax = 1.00), + note = "L 7/88" + ) + +species(name = "N2O", + atoms = " N:2 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.257150200E+00, 1.130472800E-02, + -1.367131900E-05, 9.681980600E-09, -2.930718200E-12, + 8.741774400E+03, 1.075799200E+01] ), + NASA( [ 1000.00, 6000.00], [ 4.823072900E+00, 2.627025100E-03, + -9.585087400E-07, 1.600071200E-10, -9.775230300E-15, + 8.073404800E+03, -2.201720700E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.83, + well_depth = 232.40, + rot_relax = 1.00), + note = "L 7/88" + ) + +species(name = "N2", + atoms = " N:2 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 3.298677000E+00, 1.408240400E-03, + -3.963222000E-06, 5.641515000E-09, -2.444854000E-12, + -1.020899900E+03, 3.950372000E+00] ), + NASA( [ 1000.00, 5000.00], [ 2.926640000E+00, 1.487976800E-03, + -5.684760000E-07, 1.009703800E-10, -6.753351000E-15, + -9.227977000E+02, 5.980528000E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.62, + well_depth = 97.53, + polar = 1.76, + rot_relax = 4.00), + note = "121286" + ) + +species(name = "NH", + atoms = " N:1 H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.492908500E+00, 3.117919800E-04, + -1.489048400E-06, 2.481644200E-09, -1.035696700E-12, + 4.188062900E+04, 1.848327800E+00] ), + NASA( [ 1000.00, 6000.00], [ 2.783692800E+00, 1.329843000E-03, + -4.247804700E-07, 7.834850100E-11, -5.504447000E-15, + 4.212084800E+04, 5.740779900E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 2.65, + well_depth = 80.00, + rot_relax = 4.00), + note = "And94: Obtained from grimech" + ) + +species(name = "H", + atoms = " H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 7.053328190E-13, + -1.995919640E-15, 2.300816320E-18, -9.277323320E-22, + 2.547365990E+04, -4.466828530E-01] ), + NASA( [ 1000.00, 3500.00], [ 2.500000010E+00, -2.308429730E-11, + 1.615619480E-14, -4.735152350E-18, 4.981973570E-22, + 2.547365990E+04, -4.466829140E-01] ) + ), + transport = gas_transport( + geom = "atom", + diam = 2.05, + well_depth = 145.00), + note = "L 7/88" + ) + +species(name = "H2O", + atoms = " H:2 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.198640560E+00, -2.036434100E-03, + 6.520402110E-06, -5.487970620E-09, 1.771978170E-12, + -3.029372670E+04, -8.490322080E-01] ), + NASA( [ 1000.00, 3500.00], [ 3.033992490E+00, 2.176918040E-03, + -1.640725180E-07, -9.704198700E-11, 1.682009920E-14, + -3.000429710E+04, 4.966770100E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 2.60, + well_depth = 572.40, + dipole = 1.84, + rot_relax = 4.00), + note = "L 8/89" + ) + +species(name = "NH2", + atoms = " N:1 H:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.204002900E+00, -2.106138500E-03, + 7.106834800E-06, -5.611519700E-09, 1.644071700E-12, + 2.188591000E+04, -1.418424800E-01] ), + NASA( [ 1000.00, 6000.00], [ 2.834742100E+00, 3.207308200E-03, + -9.339080400E-07, 1.370295300E-10, -7.920614400E-15, + 2.217195700E+04, 6.520416300E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 2.65, + well_depth = 80.00, + polar = 2.26, + rot_relax = 4.00), + note = "And89" + ) + + + + +species(name = "AR", + atoms = " Ar:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + -7.453750000E+02, 4.366000000E+00] ), + NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + -7.453750000E+02, 4.366000000E+00] ) + ), + transport = gas_transport( + geom = "atom", + diam = 3.33, + well_depth = 136.50), + note = "120186" + ) + + + +#------------------------------------------------------------------------------- +# Reeaction 77 +# 10.5, 9 (a) +# Miller & Melius, 24th Symp. on Comb., 1992. +reaction( "NH + NO <=> N2O + H", [2.94000E+14, -0.4, 0], + options = ["duplicate"]) +# Reaction 78 +reaction( "NH + NO <=> N2O + H", [-2.16000E+13, -0.23, 0], + options = ["negative_A", "duplicate"]) + +# Second Reaction: +# Reaction 90 +# 10.6, 9 (b) +# Glarborg et al., Int. J. Chem. Kinet., 26, 421, 1994. +reaction( "NH2 + NO <=> N2 + H2O", [1.30000E+16, -1.25, 0], + options = ["duplicate"]) + +# Reaction 91 +reaction( "NH2 + NO <=> N2 + H2O", [-2.80000E+13, -0.55, 0], + options = ["negative_A", "duplicate"]) + +#------------------------------------------------------------------------------- + + +# Reaction 1 +three_body_reaction( "2 O + M <=> O2 + M", [1.20000E+17, -1, 0], + efficiencies = " AR:0.83 ") + +# Reaction 2 +reaction( "N + NO <=> N2 + O", [2.70000E+13, 0, 355]) + +# Reaction 3 +reaction( "N + O2 <=> NO + O", [9.00000E+09, 1, 6500]) + +# Reaction 4 +reaction( "N2O + O <=> N2 + O2", [1.40000E+12, 0, 10810]) + +# Reaction 5 +reaction( "N2O + O <=> 2 NO", [2.90000E+13, 0, 23150]) + +# Reaction 6 +falloff_reaction( "N2O (+ M) <=> N2 + O (+ M)", + kf = [7.91000E+10, 0, 56020], + kf0 = [6.37000E+14, 0, 56640], + efficiencies = " AR:0.625 ") + +# Reaction 7 +three_body_reaction( "NO + O + M <=> NO2 + M", [1.06000E+20, -1.41, 0], + efficiencies = " AR:0.7 ") + +# Reaction 8 +reaction( "NO2 + O <=> NO + O2", [3.90000E+12, 0, -240]) + + + + diff --git a/test_problems/min_python/negATest/noxNeg_blessed.xml b/test_problems/min_python/negATest/noxNeg_blessed.xml new file mode 100644 index 000000000..874625483 --- /dev/null +++ b/test_problems/min_python/negATest/noxNeg_blessed.xml @@ -0,0 +1,514 @@ + + + + + + + O H N Ar + O O2 N NO NO2 N2O N2 NH H H2O NH2 AR + + + 900.0 + 101325.0 + O2:0.21, N2:0.78, AR:0.01 + + + + + + + + + + + + O:1 + L 1/90 + + + + 3.168267100E+00, -3.279318840E-03, 6.643063960E-06, -6.128066240E-09, + 2.112659710E-12, 2.912225920E+04, 2.051933460E+00 + + + + 2.569420780E+00, -8.597411370E-05, 4.194845890E-08, -1.001777990E-11, + 1.228336910E-15, 2.921757910E+04, 4.784338640E+00 + + + + atom + 80.000 + 2.750 + 0.000 + 0.000 + 0.000 + + + + + + O:2 + TPIS89 + + + + 3.782456360E+00, -2.996734160E-03, 9.847302010E-06, -9.681295090E-09, + 3.243728370E-12, -1.063943560E+03, 3.657675730E+00 + + + + 3.282537840E+00, 1.483087540E-03, -7.579666690E-07, 2.094705550E-10, + -2.167177940E-14, -1.088457720E+03, 5.453231290E+00 + + + + linear + 107.400 + 3.460 + 0.000 + 1.600 + 3.800 + + + + + + N:1 + L 6/88 + + + + 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 5.610463700E+04, 4.193908700E+00 + + + + 2.415942900E+00, 1.748906500E-04, -1.190236900E-07, 3.022624500E-11, + -2.036098200E-15, 5.613377300E+04, 4.649609600E+00 + + + + atom + 71.400 + 3.300 + 0.000 + 0.000 + 0.000 + + + + + + O:1 N:1 + RUS 78 + + + + 4.218476300E+00, -4.638976000E-03, 1.104102200E-05, -9.336135400E-09, + 2.803577000E-12, 9.844623000E+03, 2.280846400E+00 + + + + 3.260605600E+00, 1.191104300E-03, -4.291704800E-07, 6.945766900E-11, + -4.033609900E-15, 9.920974600E+03, 6.369302700E+00 + + + + linear + 97.530 + 3.620 + 0.000 + 1.760 + 4.000 + + + + + + O:2 N:1 + L 7/88 + + + + 3.944031200E+00, -1.585429000E-03, 1.665781200E-05, -2.047542600E-08, + 7.835056400E-12, 2.896617900E+03, 6.311991700E+00 + + + + 4.884754200E+00, 2.172395600E-03, -8.280690600E-07, 1.574751000E-10, + -1.051089500E-14, 2.316498300E+03, -1.174169500E-01 + + + + nonlinear + 200.000 + 3.500 + 0.000 + 0.000 + 1.000 + + + + + + O:1 N:2 + L 7/88 + + + + 2.257150200E+00, 1.130472800E-02, -1.367131900E-05, 9.681980600E-09, + -2.930718200E-12, 8.741774400E+03, 1.075799200E+01 + + + + 4.823072900E+00, 2.627025100E-03, -9.585087400E-07, 1.600071200E-10, + -9.775230300E-15, 8.073404800E+03, -2.201720700E+00 + + + + linear + 232.400 + 3.830 + 0.000 + 0.000 + 1.000 + + + + + + N:2 + 121286 + + + + 3.298677000E+00, 1.408240400E-03, -3.963222000E-06, 5.641515000E-09, + -2.444854000E-12, -1.020899900E+03, 3.950372000E+00 + + + + 2.926640000E+00, 1.487976800E-03, -5.684760000E-07, 1.009703800E-10, + -6.753351000E-15, -9.227977000E+02, 5.980528000E+00 + + + + linear + 97.530 + 3.620 + 0.000 + 1.760 + 4.000 + + + + + + H:1 N:1 + And94: Obtained from grimech + + + + 3.492908500E+00, 3.117919800E-04, -1.489048400E-06, 2.481644200E-09, + -1.035696700E-12, 4.188062900E+04, 1.848327800E+00 + + + + 2.783692800E+00, 1.329843000E-03, -4.247804700E-07, 7.834850100E-11, + -5.504447000E-15, 4.212084800E+04, 5.740779900E+00 + + + + linear + 80.000 + 2.650 + 0.000 + 0.000 + 4.000 + + + + + + H:1 + L 7/88 + + + + 2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18, + -9.277323320E-22, 2.547365990E+04, -4.466828530E-01 + + + + 2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18, + 4.981973570E-22, 2.547365990E+04, -4.466829140E-01 + + + + atom + 145.000 + 2.050 + 0.000 + 0.000 + 0.000 + + + + + + H:2 O:1 + L 8/89 + + + + 4.198640560E+00, -2.036434100E-03, 6.520402110E-06, -5.487970620E-09, + 1.771978170E-12, -3.029372670E+04, -8.490322080E-01 + + + + 3.033992490E+00, 2.176918040E-03, -1.640725180E-07, -9.704198700E-11, + 1.682009920E-14, -3.000429710E+04, 4.966770100E+00 + + + + nonlinear + 572.400 + 2.600 + 1.840 + 0.000 + 4.000 + + + + + + H:2 N:1 + And89 + + + + 4.204002900E+00, -2.106138500E-03, 7.106834800E-06, -5.611519700E-09, + 1.644071700E-12, 2.188591000E+04, -1.418424800E-01 + + + + 2.834742100E+00, 3.207308200E-03, -9.339080400E-07, 1.370295300E-10, + -7.920614400E-15, 2.217195700E+04, 6.520416300E+00 + + + + nonlinear + 80.000 + 2.650 + 0.000 + 2.260 + 4.000 + + + + + + Ar:1 + 120186 + + + + 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, -7.453750000E+02, 4.366000000E+00 + + + + 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, -7.453750000E+02, 4.366000000E+00 + + + + atom + 136.500 + 3.330 + 0.000 + 0.000 + 0.000 + + + + + + + + NH + NO [=] N2O + H + + + 2.940000E+11 + -0.40000000000000002 + 0.000000 + + + NH:1.0 NO:1 + H:1 N2O:1.0 + + + + + NH + NO [=] N2O + H + + + -2.160000E+10 + -0.23000000000000001 + 0.000000 + + + NH:1.0 NO:1 + H:1 N2O:1.0 + + + + + NH2 + NO [=] N2 + H2O + + + 1.300000E+13 + -1.25 + 0.000000 + + + NO:1 NH2:1.0 + N2:1.0 H2O:1 + + + + + NH2 + NO [=] N2 + H2O + + + -2.800000E+10 + -0.55000000000000004 + 0.000000 + + + NO:1 NH2:1.0 + N2:1.0 H2O:1 + + + + + 2 O + M [=] O2 + M + + + 1.200000E+11 + -1 + 0.000000 + + AR:0.83 + + O:2.0 + O2:1.0 + + + + + N + NO [=] N2 + O + + + 2.700000E+10 + 0 + 355.000000 + + + NO:1 N:1.0 + N2:1.0 O:1 + + + + + N + O2 [=] NO + O + + + 9.000000E+06 + 1 + 6500.000000 + + + O2:1 N:1.0 + O:1 NO:1.0 + + + + + N2O + O [=] N2 + O2 + + + 1.400000E+09 + 0 + 10810.000000 + + + N2O:1.0 O:1 + N2:1.0 O2:1 + + + + + N2O + O [=] 2 NO + + + 2.900000E+10 + 0 + 23150.000000 + + + N2O:1.0 O:1 + NO:2.0 + + + + + N2O (+ M) [=] N2 + O (+ M) + + + 7.910000E+10 + 0 + 56020.000000 + + + 6.370000E+11 + 0 + 56640.000000 + + AR:0.625 + + + N2O:1.0 + N2:1.0 O:1 + + + + + NO + O + M [=] NO2 + M + + + 1.060000E+14 + -1.4099999999999999 + 0.000000 + + AR:0.7 + + O:1 NO:1.0 + NO2:1.0 + + + + + NO2 + O [=] NO + O2 + + + 3.900000E+09 + 0 + -240.000000 + + + O:1 NO2:1.0 + O2:1 NO:1.0 + + + diff --git a/test_problems/min_python/negATest/runtest b/test_problems/min_python/negATest/runtest new file mode 100755 index 000000000..3b636a2ba --- /dev/null +++ b/test_problems/min_python/negATest/runtest @@ -0,0 +1,44 @@ +#!/bin/sh +# +# + +temp_success="0" +testName="negATest_cti" +/bin/rm -f output.txt outputa.txt noxNeg.xml diff_test.out diff_xml.out + +################################################################# +# +################################################################# +CANTERA_DATA=${CANTERA_DATA:=../../data/inputs}; export CANTERA_DATA + +CANTERA_BIN=${CANTERA_BIN:=../../bin} +./negATest > output.txt +retnStat=$? +if [ $retnStat != "0" ] +then + temp_success="1" + echo "$testName returned with bad status, $retnStat, check output" +fi +diff -w noxNeg.xml noxNeg_blessed.xml > diff_xml.out +retnStat=$? +if [ $retnStat = "0" ] +then + echo "successful diff comparison on $testName xml test" +else + echo "unsuccessful diff comparison on $testName xml test" + echo 'FAILED' > csvCode.txt + temp_success="1" +fi + +../../../bin/exp3to2.sh output.txt > outputa.txt +diff -w outputa.txt negATest_blessed.out > diff_test.out +retnStat=$? +if [ $retnStat = "0" ] +then + echo "successful diff comparison on $testName test" +else + echo "unsuccessful diff comparison on $testName test" + echo "FAILED" > csvCode.txt + temp_success="1" +fi +#