Added a simple test that calculate a rate of production for a surface
mechanism
This commit is contained in:
Harry Moffat
parent
e8d2044302
commit
2158086053
7 changed files with 404 additions and 0 deletions
5
test_problems/surfkin/.cvsignore
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5
test_problems/surfkin/.cvsignore
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surfdemo
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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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100
test_problems/surfkin/Interface.h
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100
test_problems/surfkin/Interface.h
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#ifndef CXX_INTERFACE
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#define CXX_INTERFACE
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#include <string>
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#include "kernel/SurfPhase.h"
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#include "kernel/InterfaceKinetics.h"
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#include "kernel/importCTML.h"
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namespace Cantera {
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/**
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* The class interface inherits from both SurfPhase and
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* InterferFaceKinetics
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*/
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class Interface :
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public SurfPhase, public InterfaceKinetics
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{
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public:
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/**
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*
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* Constructor for the interface class:
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*
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* infile = name of the file to get information about the
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* surface.
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* id = name of the surface phase.
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* phases = Pointer to the list of volume phases that participate
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* in the interface
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*
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*/
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Interface(string infile, string id, vector<ThermoPhase*> phases)
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: m_ok(false), m_r(0) {
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string path = findInputFile(infile);
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ifstream fin(path.c_str());
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if (!fin) {
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throw CanteraError("Interface","could not open "
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+path+" for reading.");
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}
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/*
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* Create a top level xml node
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*/
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m_r = new XML_Node("-");
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/*
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* Fill the XML_Node with all of the information in the
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* xml file
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*/
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m_r->build(fin);
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/*
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* Find the start of the surface phase data in the xml file
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* Store a pointer to the position in the tree.
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*/
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XML_Node* x = find_XML("", m_r, id, "", "");
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if (!x) {
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throw CanteraError("Interface","error in find_XML");
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}
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/*
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* Import the values of the surface into the current object.
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* Note, since the current object inherits from SurfPhase
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* object, it contains all of the surfphase fields of the
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* object. This operation fills all of those fields.
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*/
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importPhase(*x, this);
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phases.push_back(this);
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importKinetics(*x, phases, this);
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m_ok = true;
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}
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/**
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* Destructor for the Interface class. This is a virtual function, meaning
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* that after, it finishes with this class, it will call the destructor
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* functions for the two classes that Interface inherits from.
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*/
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virtual ~Interface() {
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/*
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* We created the XML data tree structure for the Interface object
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* in the constructor. Here, we delete the top level. of the structure.
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* I believe this delete all of the daughter elements as well.
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*/
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delete m_r;
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}
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bool operator!() { return !m_ok;}
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bool ready() { return m_ok; }
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protected:
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bool m_ok;
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XML_Node* m_r;
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private:
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};
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}
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#endif
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84
test_problems/surfkin/Makefile.in
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84
test_problems/surfkin/Makefile.in
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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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# the name of the executable program to be created
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PROG_NAME = surfdemo
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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 = surfdemo.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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# 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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CXX_FLAGS = @CXXFLAGS@
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# external libraries
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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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# 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 =
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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 $< -I$(CANTERA_INCDIR) $(CXX_FLAGS)
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PROGRAM = $(PROG_NAME)$(EXE_EXT)
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all: $(PROGRAM)
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$(PROGRAM): $(OBJS) $(CANTERA_LIBDIR)/libcantera.a Interface.h
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$(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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$(OBJS): Interface.h
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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) $(OBJS) $(PROGRAM)
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../../bin/rm_cvsignore
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55
test_problems/surfkin/output_blessed.txt
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test_problems/surfkin/output_blessed.txt
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H2 0.000670367
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H -0.000670367
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O 0
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O2 0
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OH 0
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H2O 0
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HO2 0
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H2O2 0
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C 0
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CH 0
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CH2 0
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CH2(S) 0
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CH3 0
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CH4 0
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CO 0
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CO2 0
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HCO 0
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CH2O 0
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CH2OH 0
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CH3O 0
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CH3OH 0
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C2H 0
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C2H2 0
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C2H3 0
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C2H4 0
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C2H5 0
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C2H6 0
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HCCO 0
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CH2CO 0
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HCCOH 0
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N 0
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NH 0
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NH2 0
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NH3 0
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NNH 0
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NO 0
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NO2 0
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N2O 0
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HNO 0
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CN 0
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HCN 0
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H2CN 0
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HCNN 0
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HCNO 0
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HOCN 0
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HNCO 0
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NCO 0
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N2 0
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AR 0
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C3H7 0
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C3H8 0
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CH2CHO 0
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CH3CHO 0
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surf-* 0.000670367
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surf-H -0.000670367
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32
test_problems/surfkin/runtest
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32
test_problems/surfkin/runtest
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#!/bin/sh
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#
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#
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temp_success="1"
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/bin/rm -f output.txt
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#################################################################
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#
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#################################################################
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CANTERA_BIN=${CANTERA_BIN:=../../bin}
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./surfdemo > output.txt
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retnStat=$?
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if [ $retnStat != "0" ]
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then
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temp_success="0"
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echo "surfdemo returned with bad status, $retnStat, check output"
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fi
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diff output.txt output_blessed.txt > diff_test.out
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retnStat=$?
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if [ $retnStat = "0" ]
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then
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echo "successful diff comparison on surfdemo test"
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else
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echo "unsuccessful diff comparison on surfdemo test"
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echo "FAILED" > csvCode.txt
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temp_success="0"
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fi
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87
test_problems/surfkin/surface.xml
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87
test_problems/surfkin/surface.xml
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<?xml version="1.0"?>
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<ctml>
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<phase id="surface" dim="2">
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<state>
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<temperature units="K">500</temperature>
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</state>
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<thermo model="Surface">
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<site_density>1.0e-9</site_density>
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</thermo>
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<elementArray datasrc="elements.xml"> H C</elementArray>
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<speciesArray datasrc="#surf_species_data">
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surf-* surf-H
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</speciesArray>
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<reactionArray datasrc="#surf_rxn_data">
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<include max="1" min="1" prefix="surf_rxn_"/>
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</reactionArray>
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<kinetics model="Interface"/>
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<phaseArray> gri30 </phaseArray>
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</phase>
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<!-- species data
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Note that these entries are for demonstration only, and the thermo
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is made up.
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-->
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<speciesData id="surf_species_data">
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<species name="surf-*">
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<note>open site</note>
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<atomArray> </atomArray>
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<thermo>
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<NASA Tmax="3500" Tmid="1000" Tmin="200">
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<floatArray size="7" title="low">
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2.344331120E+000, 7.980520750E-003, -1.947815100E-005,
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2.015720940E-008, -7.376117610E-012, -9.179351730E+002,
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6.830102380E-001
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</floatArray>
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<floatArray size="7" title="high">
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3.337279200E+000, -4.940247310E-005, 4.994567780E-007,
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-1.795663940E-010, 2.002553760E-014, -9.501589220E+002,
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-3.205023310E+000
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</floatArray>
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</NASA>
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</thermo>
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</species>
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<species name="surf-H">
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<note>surface H</note>
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<atomArray> H:1 </atomArray>
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<thermo>
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<NASA Tmax="3500" Tmid="1000" Tmin="200">
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<floatArray size="7" title="low">
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2.500000000E+000, 7.053328190E-013, -1.995919640E-015,
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2.300816320E-018, -9.277323320E-022, 2.547365990E+004,
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-4.466828530E-001
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</floatArray>
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<floatArray size="7" title="high">
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2.500000010E+000, -2.308429730E-011, 1.615619480E-014,
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-4.735152350E-018, 4.981973570E-022, 2.547365990E+004,
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-4.466829140E-001
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</floatArray>
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</NASA>
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</thermo>
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</species>
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</speciesData>
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<!-- reaction data -->
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<reactionData id="surf_rxn_data">
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<!-- reaction 1 -->
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<reaction id="surf_rxn_1" reversible="yes">
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<equation>H + surf-H [=] H2 + surf-*</equation>
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<reactants> H:1 surf-H:1 </reactants>
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<products>H2:1 surf-*:1 </products>
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<rateCoeff>
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<Arrhenius>
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<A units="cm3/mol/s">1.0E14</A>
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<b>0.0</b>
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<E units="cal/mol">0.0</E>
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</Arrhenius>
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</rateCoeff>
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</reaction>
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</reactionData>
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</ctml>
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41
test_problems/surfkin/surfdemo.cpp
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41
test_problems/surfkin/surfdemo.cpp
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//
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// Replace this sample main program with your program
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//
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//
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#include "Cantera.h"
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#include "IdealGasMix.h"
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#include "Interface.h"
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using namespace Cantera;
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int main() {
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try {
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IdealGasMix gas("gri30.xml");
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gas.setState_TPX(1200.0, OneAtm,
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"H2:2, O2:1, OH:0.01, H:0.01, O:0.01");
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vector<ThermoPhase*> phases;
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phases.push_back(&gas);
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Interface surf("surface.xml", "surface", phases);
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vector_fp cov;
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cov.push_back(0.8);
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cov.push_back(0.2);
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surf.setCoverages(cov.begin());
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vector_fp wdot(gas.nSpecies() + surf.nSpecies());
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surf.getNetProductionRates(wdot.begin());
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int k;
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for (k = 0; k < gas.nSpecies(); k++)
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cout << gas.speciesName(k) << " " << wdot[k] << endl;
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for (k = 0; k < surf.nSpecies(); k++)
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cout << surf.speciesName(k) << " "
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<< wdot[k+gas.nSpecies()] << endl;
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}
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catch (CanteraError) {
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showErrors(cout);
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}
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}
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