Added a test problem for the duplication of common ThermoPhase
objects like IdealGasPhase and SurfPhase.
This commit is contained in:
Harry Moffat
parent
410dd699da
commit
084ac7aa53
11 changed files with 931 additions and 4 deletions
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@ -15,6 +15,7 @@ all:
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cd fracCoeff; @MAKE@ all
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cd negATest; @MAKE@ all
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cd diamondSurf; @MAKE@ all
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cd diamondSurf_dupl; @MAKE@ all
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cd ChemEquil_gri_matrix; @MAKE@ all
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cd ChemEquil_gri_pairs; @MAKE@ all
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cd ChemEquil_ionizedGas; @MAKE@ all
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@ -41,6 +42,7 @@ test:
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@ cd fracCoeff; @MAKE@ -s test
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@ cd negATest; @MAKE@ -s test
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@ cd diamondSurf; @MAKE@ -s test
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@ cd diamondSurf_dupl; @MAKE@ -s test
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@ cd ChemEquil_gri_matrix; @MAKE@ -s test
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@ cd ChemEquil_gri_pairs; @MAKE@ -s test
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@ cd ChemEquil_ionizedGas; @MAKE@ -s test
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@ -69,6 +71,7 @@ clean:
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cd fracCoeff; $(RM) .depends ; @MAKE@ clean
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cd negATest; $(RM) .depends ; @MAKE@ clean
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cd diamondSurf; $(RM) .depends ; @MAKE@ clean
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cd diamondSurf_dupl; $(RM) .depends ; @MAKE@ clean
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cd ChemEquil_gri_matrix; $(RM) .depends ; @MAKE@ clean
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cd ChemEquil_gri_pairs; $(RM) .depends ; @MAKE@ clean
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cd ChemEquil_ionizedGas; $(RM) .depends ; @MAKE@ clean
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@ -85,6 +88,7 @@ depends:
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cd fracCoeff; @MAKE@ depends
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cd negATest; @MAKE@ depends
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cd diamondSurf; @MAKE@ depends
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cd diamondSurf_dupl; @MAKE@ depends
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cd ChemEquil_gri_matrix; @MAKE@ depends
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cd ChemEquil_gri_pairs; @MAKE@ depends
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cd ChemEquil_ionizedGas; @MAKE@ depends
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@ -5,3 +5,4 @@ DH_graph_1.d
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DH_graph_1.log
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Makefile
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output.txt
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csvCode.txt
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@ -5,4 +5,4 @@ DH_graph_1.d
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DH_graph_1.log
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Makefile
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output.txt
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csvCode.txt
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@ -5,3 +5,4 @@ DH_graph_1.d
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DH_graph_1.log
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Makefile
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output.txt
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csvCode.txt
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@ -31,6 +31,7 @@ ifeq ($(test_electrolytes),1)
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cd DH_graph_bdotak; @MAKE@ all
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cd DH_graph_NM; @MAKE@ all
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cd DH_graph_Pitzer; @MAKE@ all
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cd HMW_dupl_test; @MAKE@ all
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endif
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test:
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@ -57,6 +58,7 @@ ifeq ($(test_electrolytes),1)
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cd DH_graph_bdotak; @MAKE@ -s test
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cd DH_graph_NM; @MAKE@ -s test
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cd DH_graph_Pitzer; @MAKE@ -s test
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cd HMW_dupl_test; @MAKE@ -s test
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endif
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#
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# Have to remove .depends before calling make, because
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@ -85,6 +87,7 @@ clean:
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cd DH_graph_bdotak; $(RM) .depends ; @MAKE@ clean
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cd DH_graph_NM; $(RM) .depends ; @MAKE@ clean
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cd DH_graph_Pitzer; $(RM) .depends ; @MAKE@ clean
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cd HMW_dupl_test; $(RM) .depends ; @MAKE@ clean
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depends:
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ifeq ($(test_issp),1)
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@ -107,7 +110,8 @@ ifeq ($(test_electrolytes),1)
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cd HMW_test_3; @MAKE@ depends
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cd DH_graph_1; @MAKE@ depends
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cd DH_graph_acommon; @MAKE@ depends
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cd DH_graph_bdotak; @MAKE@ depends
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cd DH_graph_NM; @MAKE@ depends
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cd DH_graph_Pitzer; @MAKE@ depends
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cd DH_graph_bdotak; @MAKE@ depends
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cd DH_graph_NM; @MAKE@ depends
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cd DH_graph_Pitzer; @MAKE@ depends
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cd HMW_dupl_test; @MAKE@ depends
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endif
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18
test_problems/diamondSurf_dupl/.cvsignore
Normal file
18
test_problems/diamondSurf_dupl/.cvsignore
Normal file
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@ -0,0 +1,18 @@
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Makefile
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csvCode.txt
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diff_test.out
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output.txt
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runDiamond
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ct2ctml.log
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xml_diff_test.out
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.depends
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*.d
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.cttmp.py
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runDiamond.ilk
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diamondSurf.pdb
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diamonda.xml
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outputa.txt
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test.xml
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SunWS_cache
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diff_test.txt
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runDiamondDupl
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122
test_problems/diamondSurf_dupl/Makefile.in
Normal file
122
test_problems/diamondSurf_dupl/Makefile.in
Normal file
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@ -0,0 +1,122 @@
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#!/bin/sh
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############################################################################
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#
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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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# addition to suffixes
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.SUFFIXES : .d
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# the name of the executable program to be created
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PROG_NAME = runDiamondDupl
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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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OBJS = runDiamondDupl.o
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# Location of the current build. Will assume that tests are run
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# in the source directory tree location
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src_dir_tree = 0
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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 = @EXTRA_LINK@
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#############################################################################
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# Check to see whether we are in the msvc++ environment
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os_is_win = @OS_IS_WIN@
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# Fortran libraries
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FORT_LIBS = @FLIBS@
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# the C++ compiler
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CXX = @CXX@
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# C++ compile flags
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ifeq ($(src_dir_tree), 1)
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CXX_FLAGS = -DSRCDIRTREE @CXXFLAGS@
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else
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CXX_FLAGS = @CXXFLAGS@
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endif
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# Ending C++ linking libraries
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LCXX_END_LIBS = @LCXX_END_LIBS@
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# the directory where the Cantera libraries are located
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CANTERA_LIBDIR=@buildlib@
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# required Cantera libraries
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CANTERA_LIBS = @LOCAL_LIBS@ -lctcxx
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# the directory where Cantera include files may be found.
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ifeq ($(src_dir_tree), 1)
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CANTERA_INCDIR=../../Cantera/src
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else
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CANTERA_INCDIR=@ctroot@/build/include/cantera
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endif
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# flags passed to the C++ compiler/linker for the linking step
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LCXX_FLAGS = -L$(CANTERA_LIBDIR) @LOCAL_LIB_DIRS@ @CXXFLAGS@
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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_INCLUDES@ $(CXX_FLAGS)
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# How to compile the dependency file
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.cpp.d:
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@CXX_DEPENDS@ -I$(CANTERA_INCDIR) $(CXX_FLAGS) $*.cpp > $*.d
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# List of dependency files to be created
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DEPENDS=$(OBJS:.o=.d)
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# Program Name
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PROGRAM = $(PROG_NAME)$(EXE_EXT)
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# all rule makes a single program
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all: $(PROGRAM)
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# Rule to make the program
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$(PROGRAM): $(OBJS) $(CANTERA_LIBDIR)/libctbase.a
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$(CXX) -o $(PROGRAM) $(OBJS) $(LCXX_FLAGS) $(LINK_OPTIONS) \
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$(CANTERA_LIBS) @LIBS@ $(FORT_LIBS) \
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$(LCXX_END_LIBS)
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# Add an additional target for stability:
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$(OBJS): $(CANTERA_LIBDIR)/libctbase.a $(CANTERA_LIBDIR)/libthermo.a
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# depends target
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depends:
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$(RM) *.d .depends
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@MAKE@ .depends
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.depends: $(DEPENDS)
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cat *.d > .depends
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# Do the test -> For the windows vc++ environment, we have to skip checking on
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# whether the program is uptodate, because we don't utilize make
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# in that environment to build programs.
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test:
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ifeq ($(os_is_win), 1)
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else
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@ @MAKE@ -s $(PROGRAM)
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endif
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@ ./runtest
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# clean target -> clean up
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clean:
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$(RM) $(OBJS) $(PROGRAM) $(DEPENDS) .depends
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../../bin/rm_cvsignore
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(if test -d SunWS_cache ; then \
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$(RM) -rf SunWS_cache ; \
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fi )
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ifeq ($(wildcard .depends), .depends)
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include .depends
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endif
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449
test_problems/diamondSurf_dupl/diamond.xml
Normal file
449
test_problems/diamondSurf_dupl/diamond.xml
Normal file
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@ -0,0 +1,449 @@
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<?xml version="1.0"?>
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<ctml>
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<validate reactions="yes" species="yes"/>
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<!-- phase gas -->
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<phase dim="3" id="gas">
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<elementArray datasrc="elements.xml">H C</elementArray>
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<speciesArray datasrc="gri30.xml#species_data">H H2 CH3 CH4</speciesArray>
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<state>
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<temperature units="K">1200.0</temperature>
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<pressure units="Pa">2666.4473684210525</pressure>
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<moleFractions>H:0.002, H2:0.988, CH3:0.0002, CH4:0.01</moleFractions>
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</state>
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<thermo model="IdealGas"/>
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<kinetics model="GasKinetics"/>
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<transport model="None"/>
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</phase>
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<!-- phase diamond -->
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<phase dim="3" id="diamond">
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<elementArray datasrc="elements.xml">H C</elementArray>
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<speciesArray datasrc="#species_data">C(d)</speciesArray>
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<thermo model="StoichSubstance">
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<density units="g/cm3">3.52</density>
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</thermo>
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<transport model="None"/>
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<kinetics model="none"/>
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</phase>
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<!-- phase diamond_100 -->
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<phase dim="2" id="diamond_100">
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<elementArray datasrc="elements.xml">H C </elementArray>
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<speciesArray datasrc="#species_data">c6HH c6H* c6*H c6** c6HM c6HM* c6*M c6B</speciesArray>
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<reactionArray datasrc="#reaction_data"/>
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<state>
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<temperature units="K">1200.0</temperature>
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<coverages>c6H*:0.1, c6HH:0.9</coverages>
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</state>
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<thermo model="Surface">
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<site_density units="mol/cm2">3e-09</site_density>
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</thermo>
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<kinetics model="Interface"/>
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<transport model="None"/>
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<phaseArray>gas diamond</phaseArray>
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</phase>
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<!-- species definitions -->
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<speciesData id="species_data">
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<!-- species C(d) -->
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<species name="C(d)">
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<atomArray>C:1 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="J/mol">0.0</h0>
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<s0 units="J/mol/K">0.0</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species c6H* -->
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<species name="c6H*">
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<atomArray>H:1 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="kcal/mol">51.700000000000003</h0>
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<s0 units="cal/mol/K">19.5</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species c6*H -->
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<species name="c6*H">
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<atomArray>H:1 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="kcal/mol">46.100000000000001</h0>
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<s0 units="cal/mol/K">19.899999999999999</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species c6HH -->
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<species name="c6HH">
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<atomArray>H:2 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="kcal/mol">11.4</h0>
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<s0 units="cal/mol/K">21.0</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species c6HM -->
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<species name="c6HM">
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<atomArray>H:4 C:1 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="kcal/mol">26.899999999999999</h0>
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<s0 units="cal/mol/K">40.299999999999997</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species c6HM* -->
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<species name="c6HM*">
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<atomArray>H:3 C:1 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="kcal/mol">65.799999999999997</h0>
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<s0 units="cal/mol/K">40.100000000000001</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species c6*M -->
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<species name="c6*M">
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<atomArray>H:3 C:1 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="kcal/mol">53.299999999999997</h0>
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<s0 units="cal/mol/K">38.899999999999999</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species c6** -->
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<species name="c6**">
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<atomArray>C:0 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="kcal/mol">90.0</h0>
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<s0 units="cal/mol/K">18.399999999999999</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species c6B -->
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<species name="c6B">
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<atomArray>H:2 C:1 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="kcal/mol">40.899999999999999</h0>
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<s0 units="cal/mol/K">26.899999999999999</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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</speciesData>
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<reactionData id="reaction_data">
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<!-- reaction 0001 -->
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<reaction reversible="yes" type="surface" id="0001">
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<equation>c6HH + H [=] c6H* + H2</equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.300000E+11</A>
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<b>0.0</b>
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<E units="kcal/mol">7.300000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>H:1 c6HH:1.0</reactants>
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<products>H2:1 c6H*:1.0</products>
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</reaction>
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<!-- reaction 0002 -->
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<reaction reversible="yes" type="surface" id="0002">
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<equation>c6H* + H [=] c6HH</equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.000000E+10</A>
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<b>0.0</b>
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<E units="kcal/mol">0.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>c6H*:1.0 H:1</reactants>
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<products>c6HH:1.0</products>
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</reaction>
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<!-- reaction 0003 -->
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<reaction reversible="yes" type="surface" id="0003">
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<equation>c6H* + CH3 [=] c6HM</equation>
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<rateCoeff>
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<Arrhenius>
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<A>5.000000E+09</A>
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<b>0.0</b>
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<E units="kcal/mol">0.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>c6H*:1.0 CH3:1</reactants>
|
||||
<products>c6HM:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0004 -->
|
||||
<reaction reversible="yes" type="surface" id="0004">
|
||||
<equation>c6HM + H [=] c6*M + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.300000E+11</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">7.300000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 c6HM:1.0</reactants>
|
||||
<products>H2:1 c6*M:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0005 -->
|
||||
<reaction reversible="yes" type="surface" id="0005">
|
||||
<equation>c6*M + H [=] c6HM</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.000000E+10</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 c6*M:1.0</reactants>
|
||||
<products>c6HM:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0006 -->
|
||||
<reaction reversible="yes" type="surface" id="0006">
|
||||
<equation>c6HM + H [=] c6HM* + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>2.800000E+04</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">7.700000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 c6HM:1.0</reactants>
|
||||
<products>H2:1 c6HM*:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0007 -->
|
||||
<reaction reversible="yes" type="surface" id="0007">
|
||||
<equation>c6HM* + H [=] c6HM</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.000000E+10</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6HM*:1.0 H:1</reactants>
|
||||
<products>c6HM:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0008 -->
|
||||
<reaction reversible="yes" type="surface" id="0008">
|
||||
<equation>c6HM* [=] c6*M</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.000000E+08</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6HM*:1.0</reactants>
|
||||
<products>c6*M:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0009 -->
|
||||
<reaction reversible="yes" type="surface" id="0009">
|
||||
<equation>c6HM* + H [=] c6H* + CH3</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>3.000000E+10</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6HM*:1.0 H:1</reactants>
|
||||
<products>c6H*:1.0 CH3:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0010 -->
|
||||
<reaction reversible="yes" type="surface" id="0010">
|
||||
<equation>c6HM* + H [=] c6B + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.300000E+11</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">7.300000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6HM*:1.0 H:1</reactants>
|
||||
<products>H2:1 c6B:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0011 -->
|
||||
<reaction reversible="yes" type="surface" id="0011">
|
||||
<equation>c6*M + H [=] c6B + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>2.800000E+04</A>
|
||||
<b>2.0</b>
|
||||
<E units="kcal/mol">7.700000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 c6*M:1.0</reactants>
|
||||
<products>H2:1 c6B:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0012 -->
|
||||
<reaction reversible="yes" type="surface" id="0012">
|
||||
<equation>c6HH + H [=] c6*H + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.300000E+11</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">7.300000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 c6HH:1.0</reactants>
|
||||
<products>H2:1 c6*H:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0013 -->
|
||||
<reaction reversible="yes" type="surface" id="0013">
|
||||
<equation>c6*H + H [=] c6HH</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.000000E+10</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6*H:1.0 H:1</reactants>
|
||||
<products>c6HH:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0014 -->
|
||||
<reaction reversible="yes" type="surface" id="0014">
|
||||
<equation>c6H* + H [=] c6** + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.300000E+11</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">7.300000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6H*:1.0 H:1</reactants>
|
||||
<products>H2:1 c6**:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0015 -->
|
||||
<reaction reversible="yes" type="surface" id="0015">
|
||||
<equation>c6** + H [=] c6H*</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.000000E+10</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 c6**:1.0</reactants>
|
||||
<products>c6H*:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0016 -->
|
||||
<reaction reversible="yes" type="surface" id="0016">
|
||||
<equation>c6*H + H [=] c6** + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>4.500000E+03</A>
|
||||
<b>2.0</b>
|
||||
<E units="kcal/mol">5.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6*H:1.0 H:1</reactants>
|
||||
<products>H2:1 c6**:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0017 -->
|
||||
<reaction reversible="yes" type="surface" id="0017">
|
||||
<equation>c6** + H [=] c6*H</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.000000E+10</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 c6**:1.0</reactants>
|
||||
<products>c6*H:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0018 -->
|
||||
<reaction reversible="yes" type="surface" id="0018">
|
||||
<equation>c6** + CH3 [=] c6*M</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>5.000000E+09</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>CH3:1 c6**:1.0</reactants>
|
||||
<products>c6*M:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0019 -->
|
||||
<reaction reversible="yes" type="surface" id="0019">
|
||||
<equation>c6H* [=] c6*H</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.000000E+08</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6H*:1.0</reactants>
|
||||
<products>c6*H:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0020 -->
|
||||
<reaction reversible="yes" type="surface" id="0020">
|
||||
<equation>c6B [=] c6HH + C(d)</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.000000E+09</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6B:1.0</reactants>
|
||||
<products>C(d):1 c6HH:1.0</products>
|
||||
</reaction>
|
||||
</reactionData>
|
||||
</ctml>
|
||||
53
test_problems/diamondSurf_dupl/output_blessed.txt
Normal file
53
test_problems/diamondSurf_dupl/output_blessed.txt
Normal file
|
|
@ -0,0 +1,53 @@
|
|||
Number of species = 4
|
||||
Number of species in diamond = 1
|
||||
Number of species in diamond_100 = 8
|
||||
Number of reactions = 20
|
||||
0 1 -8.95751e-05
|
||||
1 2 4.48403e-05
|
||||
2 3 -3.51539e-08
|
||||
3 4 nil
|
||||
4 0 3.51539e-08
|
||||
5 2 nil
|
||||
6 1 nil
|
||||
7 1 nil
|
||||
8 0 nil
|
||||
9 4 nil
|
||||
10 3 nil
|
||||
11 3 nil
|
||||
12 2 nil
|
||||
sum = nil
|
||||
growth rate = 0.43183 microns per hour
|
||||
Coverages:
|
||||
0 c6HH 0.462262
|
||||
1 c6H* 0.037052
|
||||
2 c6*H 0.474283
|
||||
3 c6** 0.0219445
|
||||
4 c6HM 0.00174648
|
||||
5 c6HM* 2.56272e-05
|
||||
6 c6*M 0.00264858
|
||||
7 c6B 3.8171e-05
|
||||
Number of reactions = 20
|
||||
0 1 -8.95751e-05
|
||||
1 2 4.48403e-05
|
||||
2 3 -3.51539e-08
|
||||
3 4 nil
|
||||
4 0 3.51539e-08
|
||||
5 2 nil
|
||||
6 1 nil
|
||||
7 1 nil
|
||||
8 0 nil
|
||||
9 4 nil
|
||||
10 3 nil
|
||||
11 3 nil
|
||||
12 2 nil
|
||||
sum = nil
|
||||
growth rate = 0.43183 microns per hour
|
||||
Coverages:
|
||||
0 c6HH 0.462262
|
||||
1 c6H* 0.037052
|
||||
2 c6*H 0.474283
|
||||
3 c6** 0.0219445
|
||||
4 c6HM 0.00174648
|
||||
5 c6HM* 2.56272e-05
|
||||
6 c6*M 0.00264858
|
||||
7 c6B 3.8171e-05
|
||||
240
test_problems/diamondSurf_dupl/runDiamondDupl.cpp
Normal file
240
test_problems/diamondSurf_dupl/runDiamondDupl.cpp
Normal file
|
|
@ -0,0 +1,240 @@
|
|||
/**
|
||||
* @file runDiamond.cpp
|
||||
*
|
||||
*/
|
||||
|
||||
// Example
|
||||
//
|
||||
// Note that this example needs updating. It works fine, but is
|
||||
// written in a way that is less than transparent or
|
||||
// user-friendly. This could be rewritten using class Interface to
|
||||
// make things simpler.
|
||||
|
||||
|
||||
#include <iostream>
|
||||
#include <string>
|
||||
#include <vector>
|
||||
#include <string>
|
||||
#include <iomanip>
|
||||
|
||||
using namespace std;
|
||||
|
||||
#ifdef DEBUG_HKM
|
||||
int iDebug_HKM = 0;
|
||||
#endif
|
||||
|
||||
/*****************************************************************/
|
||||
/*****************************************************************/
|
||||
|
||||
#include "Cantera.h"
|
||||
#include "kinetics.h"
|
||||
|
||||
|
||||
using namespace Cantera;
|
||||
|
||||
void printDbl(double val) {
|
||||
if (fabs(val) < 5.0E-17) {
|
||||
cout << " nil";
|
||||
} else {
|
||||
cout << val;
|
||||
}
|
||||
}
|
||||
|
||||
int main(int argc, char** argv) {
|
||||
int i, k;
|
||||
string infile = "diamond.xml";
|
||||
|
||||
try {
|
||||
XML_Node *xc = new XML_Node();
|
||||
string path = findInputFile(infile);
|
||||
ctml::get_CTML_Tree(xc, path);
|
||||
|
||||
XML_Node * const xg = xc->findNameID("phase", "gas");
|
||||
ThermoPhase *gasTP = newPhase(*xg);
|
||||
int nsp = gasTP->nSpecies();
|
||||
cout << "Number of species = " << nsp << endl;
|
||||
|
||||
XML_Node * const xd = xc->findNameID("phase", "diamond");
|
||||
ThermoPhase *diamondTP = newPhase(*xd);
|
||||
int nsp_diamond = diamondTP->nSpecies();
|
||||
cout << "Number of species in diamond = " << nsp_diamond << endl;
|
||||
|
||||
|
||||
XML_Node * const xs = xc->findNameID("phase", "diamond_100");
|
||||
ThermoPhase *diamond100TP = newPhase(*xs);
|
||||
//SurfPhase *diamond100TP = new SurfPhase(*xs);
|
||||
int nsp_d100 = diamond100TP->nSpecies();
|
||||
cout << "Number of species in diamond_100 = " << nsp_d100 << endl;
|
||||
|
||||
vector<ThermoPhase *> phaseList;
|
||||
phaseList.push_back(gasTP);
|
||||
phaseList.push_back(diamondTP);
|
||||
phaseList.push_back(diamond100TP);
|
||||
InterfaceKinetics *iKin_ptr = new InterfaceKinetics();
|
||||
importKinetics(*xs, phaseList, iKin_ptr);
|
||||
int nr = iKin_ptr->nReactions();
|
||||
cout << "Number of reactions = " << nr << endl;
|
||||
|
||||
double x[20];
|
||||
for (i = 0; i < 20; i++) x[i] = 0.0;
|
||||
x[0] = 0.0010;
|
||||
x[1] = 0.9888;
|
||||
x[2] = 0.0002;
|
||||
x[3] = 0.0100;
|
||||
double p = 20.0*OneAtm/760.0;
|
||||
|
||||
gasTP->setState_TPX(1200., p, x);
|
||||
|
||||
for (i = 0; i < 20; i++) x[i] = 0.0;
|
||||
int i0 = diamond100TP->speciesIndex("c6H*");
|
||||
x[i0] = 0.1;
|
||||
int i1 = diamond100TP->speciesIndex("c6HH");
|
||||
x[i1] = 0.9;
|
||||
diamond100TP->setState_TX(1200., x);
|
||||
|
||||
for (i = 0; i < 20; i++) x[i] = 0.0;
|
||||
x[0] = 1.0;
|
||||
diamondTP->setState_TPX(1200., p, x);
|
||||
|
||||
iKin_ptr->advanceCoverages(100.);
|
||||
|
||||
// Throw some asserts in here to test that they compile
|
||||
AssertTrace(p == p);
|
||||
AssertThrow(p == p, "main");
|
||||
AssertThrowMsg(i == 20, "main", "are you kidding");
|
||||
|
||||
double src[20];
|
||||
for (i = 0; i < 20; i++) src[i] = 0.0;
|
||||
iKin_ptr->getNetProductionRates(src);
|
||||
double sum = 0.0;
|
||||
double naH = 0.0;
|
||||
for (k = 0; k < 13; k++) {
|
||||
if (k < 4) {
|
||||
naH = gasTP->nAtoms(k, 0);
|
||||
} else if (k == 4) {
|
||||
naH = 0;
|
||||
} else if (k > 4) {
|
||||
int itp = k - 5;
|
||||
naH = diamond100TP->nAtoms(itp, 0);
|
||||
}
|
||||
cout << k << " " << naH << " " ;
|
||||
printDbl(src[k]);
|
||||
cout << endl;
|
||||
sum += naH * src[k];
|
||||
|
||||
}
|
||||
|
||||
cout << "sum = ";
|
||||
printDbl(sum);
|
||||
cout << endl;
|
||||
double mwd = diamondTP->molecularWeight(0);
|
||||
double dens = diamondTP->density();
|
||||
double gr = src[4] * mwd / dens;
|
||||
gr *= 1.0E6 * 3600.;
|
||||
cout << "growth rate = " << gr << " microns per hour" << endl;
|
||||
|
||||
|
||||
diamond100TP->getMoleFractions(x);
|
||||
cout << "Coverages:" << endl;
|
||||
for (k = 0; k < 8; k++) {
|
||||
cout << k << " " << diamond100TP->speciesName(k)
|
||||
<< " "
|
||||
<< x[k] << endl;
|
||||
}
|
||||
|
||||
|
||||
/*********************************************************************************/
|
||||
/*
|
||||
* OK NOW DUPLICATE EVERYTHING AND RECALCULATE
|
||||
*/
|
||||
ThermoPhase *gasTP_dupl = gasTP->duplMyselfAsThermoPhase();
|
||||
ThermoPhase *diamondTP_dupl = diamondTP->duplMyselfAsThermoPhase();
|
||||
ThermoPhase *diamond100TP_dupl = diamond100TP->duplMyselfAsThermoPhase();
|
||||
|
||||
|
||||
vector<ThermoPhase *> phaseList_dupl;
|
||||
phaseList_dupl.push_back(gasTP_dupl);
|
||||
phaseList_dupl.push_back(diamondTP_dupl);
|
||||
phaseList_dupl.push_back(diamond100TP_dupl);
|
||||
InterfaceKinetics *iKin_ptr_dupl = new InterfaceKinetics();
|
||||
importKinetics(*xs, phaseList_dupl, iKin_ptr_dupl);
|
||||
int nr_dupl = iKin_ptr_dupl->nReactions();
|
||||
cout << "Number of reactions = " << nr_dupl << endl;
|
||||
|
||||
|
||||
for (i = 0; i < 20; i++) x[i] = 0.0;
|
||||
x[0] = 0.0010;
|
||||
x[1] = 0.9888;
|
||||
x[2] = 0.0002;
|
||||
x[3] = 0.0100;
|
||||
p = 20.0*OneAtm/760.0;
|
||||
|
||||
gasTP_dupl->setState_TPX(1200., p, x);
|
||||
|
||||
for (i = 0; i < 20; i++) x[i] = 0.0;
|
||||
i0 = diamond100TP_dupl->speciesIndex("c6H*");
|
||||
x[i0] = 0.1;
|
||||
i1 = diamond100TP_dupl->speciesIndex("c6HH");
|
||||
x[i1] = 0.9;
|
||||
diamond100TP_dupl->setState_TX(1200., x);
|
||||
|
||||
for (i = 0; i < 20; i++) x[i] = 0.0;
|
||||
x[0] = 1.0;
|
||||
diamondTP_dupl->setState_TPX(1200., p, x);
|
||||
|
||||
iKin_ptr_dupl->advanceCoverages(100.);
|
||||
|
||||
// Throw some asserts in here to test that they compile
|
||||
AssertTrace(p == p);
|
||||
AssertThrow(p == p, "main");
|
||||
AssertThrowMsg(i == 20, "main", "are you kidding");
|
||||
|
||||
|
||||
for (i = 0; i < 20; i++) src[i] = 0.0;
|
||||
iKin_ptr_dupl->getNetProductionRates(src);
|
||||
sum = 0.0;
|
||||
naH = 0.0;
|
||||
for (k = 0; k < 13; k++) {
|
||||
if (k < 4) {
|
||||
naH = gasTP_dupl->nAtoms(k, 0);
|
||||
} else if (k == 4) {
|
||||
naH = 0;
|
||||
} else if (k > 4) {
|
||||
int itp = k - 5;
|
||||
naH = diamond100TP_dupl->nAtoms(itp, 0);
|
||||
}
|
||||
cout << k << " " << naH << " " ;
|
||||
printDbl(src[k]);
|
||||
cout << endl;
|
||||
sum += naH * src[k];
|
||||
|
||||
}
|
||||
|
||||
cout << "sum = ";
|
||||
printDbl(sum);
|
||||
cout << endl;
|
||||
mwd = diamondTP_dupl->molecularWeight(0);
|
||||
dens = diamondTP_dupl->density();
|
||||
gr = src[4] * mwd / dens;
|
||||
gr *= 1.0E6 * 3600.;
|
||||
cout << "growth rate = " << gr << " microns per hour" << endl;
|
||||
|
||||
|
||||
diamond100TP_dupl->getMoleFractions(x);
|
||||
cout << "Coverages:" << endl;
|
||||
for (k = 0; k < 8; k++) {
|
||||
cout << k << " " << diamond100TP_dupl->speciesName(k)
|
||||
<< " "
|
||||
<< x[k] << endl;
|
||||
}
|
||||
|
||||
|
||||
|
||||
}
|
||||
catch (CanteraError) {
|
||||
showErrors(cout);
|
||||
}
|
||||
|
||||
return 0;
|
||||
}
|
||||
/***********************************************************/
|
||||
35
test_problems/diamondSurf_dupl/runtest
Executable file
35
test_problems/diamondSurf_dupl/runtest
Executable file
|
|
@ -0,0 +1,35 @@
|
|||
#!/bin/sh
|
||||
#
|
||||
#
|
||||
|
||||
temp_success="1"
|
||||
/bin/rm -f output.txt outputa.txt diff_test.txt
|
||||
tname="diamondSurf_dupl"
|
||||
|
||||
#################################################################
|
||||
#
|
||||
#################################################################
|
||||
CANTERA_DATA=${CANTERA_DATA:=../../data/inputs}; export CANTERA_DATA
|
||||
|
||||
CANTERA_BIN=${CANTERA_BIN:=../../bin}
|
||||
./runDiamondDupl > output.txt
|
||||
retnStat=$?
|
||||
if [ $retnStat != "0" ]
|
||||
then
|
||||
temp_success="0"
|
||||
echo "runDiamond ($tname test) returned with bad status, $retnStat, check output"
|
||||
fi
|
||||
|
||||
../../bin/exp3to2.sh output.txt > outputa.txt
|
||||
diff -w outputa.txt output_blessed.txt > diff_test.txt
|
||||
retnStat=$?
|
||||
if [ $retnStat = "0" ]
|
||||
then
|
||||
echo "successful diff comparison on $tname test"
|
||||
else
|
||||
echo "unsuccessful diff comparison on $tname test"
|
||||
echo "FAILED" > csvCode.txt
|
||||
temp_success="0"
|
||||
fi
|
||||
|
||||
|
||||
Loading…
Add table
Reference in a new issue