Fixed the Makefile.in, undated runDiamond to print out more nulls,
and changed the solution back. I had an error in my Cantera version that created an undocumented changed in the result.
This commit is contained in:
Harry Moffat
parent
859eee33a8
commit
27234d168d
3 changed files with 65 additions and 102 deletions
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@ -2,38 +2,24 @@
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############################################################################
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#
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# Makefile input to compile the Particles library within Cantera.
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# Makefile to compile and link a C++ application to
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# Cantera.
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#
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#############################################################################
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# the name of the executable program to be created
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LIBP = libParticles.a
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PROG_NAME = runDiamond
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# the object files to be linked together. List those generated from Fortran
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# and from C/C++ separately
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LIBOBJS = GasParticle.o GasParticleMixture.o GasSectionParticle.o GSP_init.o \
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GSP_src.o romberg.o romberg2D.o search.o \
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IdealReactingGas.o sectionBF.o sectionBF1.o sectionBF2.o \
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sectionBF1divv.o PartDiscGalerkin.o PartCoagulation.o \
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romberg2DLinear.o \
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PartInterfaceKinetics.o \
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SurfRxnModels.o PartKineticsFactory.o ParticleSurfRxn.o \
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PSR_InterfaceKinetics.o Placid.o\
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IdealSolidSolnPhase.o SolidKinetics.o
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OBJS = runDiamond.o
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# additional flags to be passed to the linker. If your program
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# requires other external libraries, put them here
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LINK_OPTIONS =
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#############################################################################
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# the Fortran compiler
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FORT = @F77@
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# Fortran compile flags
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FORT_FLAGS = @FFLAGS@
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# Fortran libraries
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FORT_LIBS = @FLIBS@
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@ -41,88 +27,58 @@ FORT_LIBS = @FLIBS@
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CXX = @CXX@
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# C++ compile flags
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CXX_FLAGS = @CXXFLAGS@ $(CXX_OPT)
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CXX_FLAGS = @CXXFLAGS@
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# external libraries
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EXT_LIBS = @LOCAL_LIBS@
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EXT_LIBS = @LOCAL_LIBS@ -lctcxx
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# Ending C++ linking libraries
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LCXX_END_LIBS = @LCXX_END_LIBS@
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#------ you probably don't have to change anything below this line -----
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# The directory where the Cantera libraries are located
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# the directory where the Cantera libraries are located
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CANTERA_LIBDIR=@buildlib@
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CANTERA_LIBDEP=$(CANTERA_LIBDIR)/libcantera.a
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# Required Cantera libraries
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CANTERA_LIBS = -ltransport -lcantera -lctcxx
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# required Cantera libraries
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CANTERA_LIBS =
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# The directory where Cantera include files may be found.
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# CANTERA_INCDIR=@CANTERA_INCDIR@
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KERNEL_INCDIR= ../../src
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CANTERA_INCDIR= ../../../include
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# Flags passed to the C++ compiler/linker for the linking step
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# the directory where Cantera include files may be found.
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CANTERA_INCDIR=@ctroot@/build/include/cantera
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# flags passed to the C++ compiler/linker for the linking step
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LCXX_FLAGS = -L$(CANTERA_LIBDIR) @CXXFLAGS@
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# How to compile C++ source files to object files
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.@CXX_EXT@.@OBJ_EXT@:
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$(CXX) -c $< -I../util_src -I$(KERNEL_INCDIR) $(CXX_FLAGS)
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# how to compile C++ source files to object files
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.@CXX_EXT@.@OBJ_EXT@: Interface.h
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$(CXX) -c $< -I$(CANTERA_INCDIR) $(CXX_FLAGS)
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# How to compile Fortran source files to object files
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.@F77_EXT@.@OBJ_EXT@:
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$(FORT) -c $< -I../util_src $(FORT_FLAGS)
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PROGRAM = $(PROG_NAME)$(EXE_EXT)
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all: $(PROGRAM)
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all: $(LIBOBJS) ISSPTester SK_ISSPTester ctitoxml xmlcopyTester
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$(PROGRAM): $(OBJS) $(CANTERA_LIBDIR)/libcantera.a
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$(CXX) -o $(PROGRAM) $(OBJS) $(LCXX_FLAGS) $(CANTERA_LIBS) \
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$(LINK_OPTIONS) $(EXT_LIBS) @LIBS@ $(FORT_LIBS) \
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$(LCXX_END_LIBS)
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DEPENDS=$(LIBOBJS:.o=.d)
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%.d:
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g++ -MM -I../util_src -I$(KERNEL_INCDIR) $(CXX_FLAGS) $*.cpp > $*.d
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$(LIBP): $(LIBOBJS)
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@ARCHIVE@ $(LIBP) $(LIBOBJS)
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####################################################################
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# Executable Programs
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####################################################################
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ISSPTester: ISSPTester.o $(LIBP) $(CANTERA_LIBDEP)
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$(CXX) -o ISSPTester ISSPTester.o -L. -lParticles \
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-L$(CANTERA_LIBDIR) $(CANTERA_LIBS) -lcvode -lctlapack -lctblas \
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-lgcc -lg2c -lstdc++ -lm
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SK_ISSPTester: SK_ISSPTester.o $(LIBP) $(CANTERA_LIBDEP)
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$(CXX) -o SK_ISSPTester SK_ISSPTester.o -L. -lParticles \
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-L$(CANTERA_LIBDIR) $(CANTERA_LIBS) -lcvode -lctlapack -lctblas \
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-lgcc -lg2c -lstdc++ -lm
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ctitoxml: ctitoxml.o $(LIBP) $(CANTERA_LIBDEP)
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$(CXX) -o ctitoxml ctitoxml.o \
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-L$(CANTERA_LIBDIR) $(CANTERA_LIBS) -lcvode -lctlapack -lctblas \
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-lgcc -lg2c -lstdc++ -lm
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xmlcopyTester: xmlcopyTester.o $(LIBP) $(CANTERA_LIBDEP)
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$(CXX) -o xmlcopyTester xmlcopyTester.o \
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-L$(CANTERA_LIBDIR) $(CANTERA_LIBS) -lcvode -lctlapack -lctblas \
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-lgcc -lg2c -lstdc++ -lm
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$(OBJS):
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test:
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@MAKE@ $(PROGRAM)
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./runtest
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clean:
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$(RM) $(LIBOBJS) $(LIBGP)
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$(RM) $(OBJS) $(PROGRAM)
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../../bin/rm_cvsignore
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depends: $(DEPENDS)
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cat *.d > .depends
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$(RM) $(DEPENDS)
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TAGS:
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etags *.h *.cpp
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ifeq ($(wildcard .depends), .depends)
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include .depends
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endif
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@ -40,6 +40,14 @@ static void printUsage()
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using namespace Cantera;
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void printDbl(double val) {
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if (fabs(val) < 2.0E-17) {
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cout << " nil";
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} else {
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cout << val;
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}
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}
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int main(int argc, char** argv) {
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int i, k;
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string infile = "diamond.cti";
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@ -102,7 +110,7 @@ int main(int argc, char** argv) {
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for (i = 0; i < 20; i++) src[i] = 0.0;
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iKin_ptr->getNetProductionRates(src);
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double sum = 0.0;
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double naH;
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double naH = 0.0;
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for (k = 0; k < 13; k++) {
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if (k < 4) {
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naH = gasTP->nAtoms(k, 0);
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@ -113,16 +121,15 @@ int main(int argc, char** argv) {
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naH = diamond100TP->nAtoms(itp, 0);
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}
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cout << k << " " << naH << " " ;
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if (fabs(src[k]) < 2.0E-17) {
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cout << " nil" << endl;
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} else {
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cout << src[k] << endl;
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}
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printDbl(src[k]);
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cout << endl;
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sum += naH * src[k];
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}
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cout << "sum = " << sum << endl;
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cout << "sum = ";
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printDbl(sum);
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cout << endl;
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double mwd = diamondTP->molecularWeight(0);
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double dens = diamondTP->density();
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double gr = src[4] * mwd / dens;
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@ -2,11 +2,11 @@ Number of species = 4
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Number of species in diamond = 1
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Number of species in diamond_100 = 8
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Number of reactions = 20
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0 1 -8.96125e-05
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1 2 4.48274e-05
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2 3 -1.41433e-08
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0 1 -8.95751e-05
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1 2 4.48403e-05
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2 3 -3.51539e-08
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3 4 nil
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4 0 1.41433e-08
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4 0 3.51539e-08
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5 2 nil
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6 1 nil
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7 1 nil
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@ -15,14 +15,14 @@ Number of reactions = 20
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10 3 nil
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11 3 nil
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12 2 nil
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sum = -1.6718e-20
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growth rate = 0.173736 microns per hour
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sum = nil
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growth rate = 0.43183 microns per hour
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Coverages:
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0 c6HH 0.46339
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1 c6H* 0.0371799
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2 c6*H 0.47592
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3 c6** 0.0223553
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4 c6HM 4.1206e-05
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5 c6HM* 1.03105e-05
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6 c6*M 0.00106559
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7 c6B 3.82635e-05
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0 c6HH 0.462262
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1 c6H* 0.037052
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2 c6*H 0.474283
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3 c6** 0.0219445
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4 c6HM 0.00174648
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5 c6HM* 2.56272e-05
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6 c6*M 0.00264858
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7 c6B 3.8171e-05
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