Started an ifdef block for intermediate zeroed phases in kinetics objects.
This commit is contained in:
Harry Moffat
parent
0d33823d9e
commit
3994bb9438
6 changed files with 96 additions and 6 deletions
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@ -795,6 +795,36 @@ namespace Cantera {
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m_kdata->m_ROP_ok = true;
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}
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#ifdef KINETICS_WITH_INTERMEDIATE_ZEROED_PHASES
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//=================================================================================================
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InterfaceKinetics::adjustRatesForIntermediatePhases() {
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doublereal sFac = 1.0;
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array_fp& ropf = m_kdata->m_ropf;
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array_fp& ropr = m_kdata->m_ropr;
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array_fp& ropnet = m_kdata->m_ropnet;
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getCreatingRates(DATA_PTR(m_speciestmpP));
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getDestructionRates(DATA_PTR(m_speciestmpD));
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for (iphase = 0; iphase < nphases; iphase++) {
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if (m_intermediatePhases(iphase)) {
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for (isp = 0; isp < nspecies; isp++) {
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if (m_speciesTmpD[ispI] > m_speciesTmpP[I]) {
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sFac = m_speciesTmpD[ispI]/ m_speciesTmpP[I];
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}
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// Loop over reactions that are reactants for the species in the phase
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// reducing their rates.
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}
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}
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}
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}
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#endif
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//=================================================================================================
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//=================================================================================================
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/*
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*
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@ -1303,7 +1333,7 @@ namespace Cantera {
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m_finalized = true;
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}
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//================================================================================================
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doublereal InterfaceKinetics::electrochem_beta(int irxn) const{
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int n = m_ctrxn.size();
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for (int i = 0; i < n; i++) {
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@ -1314,7 +1344,7 @@ namespace Cantera {
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return 0.0;
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}
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//================================================================================================
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bool InterfaceKinetics::ready() const {
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return (m_finalized);
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}
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@ -783,6 +783,7 @@ namespace Cantera {
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//! Vector of raw activation energies for the reactions
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/*!
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* units are in Kelvin
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* Length is number of reactions.
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*/
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vector_fp m_E;
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@ -896,6 +897,36 @@ namespace Cantera {
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*/
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std::vector<bool *> m_rxnPhaseIsProduct;
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#ifdef KINETICS_WITH_INTERMEDIATE_ZEROED_PHASES
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//! Vector of ints indicating whether zeroed phase is an intermediate for
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//! the formation of another phase
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/*!
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* If a phase is zeroed out but it is an intermediate, then the phase
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* can be formed whether it is stable or not, but the destruction rate of
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* species in that phase can't exceed the formation rate for species in that
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* phase.
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*
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* length = number of phases in the object
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* By default all phases are not intermediates
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*/
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std::vector<int> m_phaseIsIntermediate;
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int m_numIntermediatePhases;
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//! Reaction rate reduction factor for intermediates
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/*!
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* Individual reaction rates are reduced to accommodate the requirements of intermediate
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* zero phases.
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*
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* length = number of reactions in the object
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* By default all phases are not intermediates
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*/
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std::vector<doublereal> m_rxnRateFactorPhaseIntermediates;
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//! Work vector having length number of species
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std::vector<doublereal> m_speciesTmpP;
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std::vector<doublereal> m_speciesTmpD;
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#endif
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int m_ioFlag;
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private:
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@ -189,6 +189,10 @@ typedef int ftnlen; // Fortran hidden string length type
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// accessed by specifying the solver=2 option
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#undef WITH_VCSNONIDEAL
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// Enable intermediate zeroed phases to be included in the
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// interfacial kinetics operator
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#undef KINETICS_WITH_INTERMEDIATE_ZEROED_PHASES
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//-------------- Optional Cantera Capabilities ----------------------
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// Enable sensitivity analysis via changing H298 directly
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20
configure
vendored
20
configure
vendored
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@ -308,7 +308,7 @@ ac_includes_default="\
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# include <unistd.h>
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#endif"
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ac_subst_vars='SHELL PATH_SEPARATOR PACKAGE_NAME PACKAGE_TARNAME PACKAGE_VERSION PACKAGE_STRING PACKAGE_BUGREPORT exec_prefix prefix program_transform_name bindir sbindir libexecdir datadir sysconfdir sharedstatedir localstatedir libdir includedir oldincludedir infodir mandir build_alias host_alias target_alias DEFS ECHO_C ECHO_N ECHO_T LIBS BITCOMPILE BITHARDWARE BITCHANGE ldemulationarg CVF_LIBDIR USE_CLIB_DLL local_inst local_python_inst python_prefix python_win_prefix ctversion homedir ct_libdir ct_bindir ct_incdir ct_incroot ct_datadir ct_demodir ct_templdir ct_tutdir ct_docdir ct_dir ct_mandir build build_cpu build_vendor build_os host host_cpu host_vendor host_os target target_cpu target_vendor target_os username ctroot buildinc buildlib buildbin MAKE GRAPHVIZDIR ARCHIVE DO_RANLIB RANLIB CXX_DEPENDS USERDIR INCL_USER_CODE CXX CXXFLAGS LDFLAGS CPPFLAGS ac_ct_CXX EXEEXT OBJEXT use_sundials CVODE_LIBS IDA_LIBS sundials_include sundials_lib_dir sundials_lib sundials_lib_dep CANTERA_DEBUG_MODE COMPILE_PURE_FLUIDS phase_object_files phase_header_files COMPILE_IDEAL_SOLUTIONS COMPILE_ELECTROLYTES NEED_CATHERMO COMPILE_KINETICS COMPILE_HETEROKIN COMPILE_RXNPATH WITH_REACTORS KERNEL KERNEL_OBJ BUILD_CK LIB_DIR COMPILE_VCSNONIDEAL COMPILE_H298MODIFY_CAPABILITY BOOST_INCLUDE BOOST_LIB PURIFY build_lapack build_blas BLAS_LAPACK_LIBS BLAS_LAPACK_LINK BLAS_LAPACK_DIR build_with_f2c build_f2c_lib F2C_SYSTEMLIB BOOST_LIB_DIR LOCAL_LIB_DIRS LOCAL_LIBS LOCAL_LIBS_DEP INSTALL_LIBS_DEP RAW_LIBS_DEP CANTERA_CORE_LIBS CANTERA_CORE_LIBS_DEP CT_SHARED_LIB PYTHON_CMD BUILD_PYTHON NUMPY_INC_DIR NUMPY_HOME NUMARRAY_INC_DIR NUMARRAY_HOME CANTERA_PYTHON_HOME CVSTAG MATLAB_CMD BUILD_MATLAB BUILD_CLIB export_name PIC INSTALL_PROGRAM INSTALL_SCRIPT INSTALL_DATA CC CFLAGS ac_ct_CC CXXCPP EGREP SOEXT SHARED CXX_INCLUDES LCXX_FLAGS LCXX_END_LIBS HAVE_STRIPSYMBOLS F77 FFLAGS ac_ct_F77 FLIBS F90 BUILD_F90 F90FLAGS F90BUILDFLAGS F90LIBS LCXX_FLIBS precompile_headers OS_IS_DARWIN OS_IS_WIN OS_IS_CYGWIN SHARED_CTLIB mex_ext F77_EXT CXX_EXT OBJ_EXT EXE_EXT math_libs SO LDSHARED EXTRA_LINK TSCOMPARE_abs INSTALL_abs INSTALL_VERBOSE LIBOBJS LTLIBOBJS'
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ac_subst_vars='SHELL PATH_SEPARATOR PACKAGE_NAME PACKAGE_TARNAME PACKAGE_VERSION PACKAGE_STRING PACKAGE_BUGREPORT exec_prefix prefix program_transform_name bindir sbindir libexecdir datadir sysconfdir sharedstatedir localstatedir libdir includedir oldincludedir infodir mandir build_alias host_alias target_alias DEFS ECHO_C ECHO_N ECHO_T LIBS BITCOMPILE BITHARDWARE BITCHANGE ldemulationarg CVF_LIBDIR USE_CLIB_DLL local_inst local_python_inst python_prefix python_win_prefix ctversion homedir ct_libdir ct_bindir ct_incdir ct_incroot ct_datadir ct_demodir ct_templdir ct_tutdir ct_docdir ct_dir ct_mandir build build_cpu build_vendor build_os host host_cpu host_vendor host_os target target_cpu target_vendor target_os username ctroot buildinc buildlib buildbin MAKE GRAPHVIZDIR ARCHIVE DO_RANLIB RANLIB CXX_DEPENDS USERDIR INCL_USER_CODE CXX CXXFLAGS LDFLAGS CPPFLAGS ac_ct_CXX EXEEXT OBJEXT use_sundials CVODE_LIBS IDA_LIBS sundials_include sundials_lib_dir sundials_lib sundials_lib_dep CANTERA_DEBUG_MODE COMPILE_PURE_FLUIDS phase_object_files phase_header_files COMPILE_IDEAL_SOLUTIONS COMPILE_ELECTROLYTES NEED_CATHERMO COMPILE_KINETICS COMPILE_HETEROKIN COMPILE_RXNPATH WITH_REACTORS KERNEL KERNEL_OBJ BUILD_CK LIB_DIR COMPILE_VCSNONIDEAL COMPILE_H298MODIFY_CAPABILITY COMPILE_INTERMEDIATE_ZEROED_KINETICS BOOST_INCLUDE BOOST_LIB PURIFY build_lapack build_blas BLAS_LAPACK_LIBS BLAS_LAPACK_LINK BLAS_LAPACK_DIR build_with_f2c build_f2c_lib F2C_SYSTEMLIB BOOST_LIB_DIR LOCAL_LIB_DIRS LOCAL_LIBS LOCAL_LIBS_DEP INSTALL_LIBS_DEP RAW_LIBS_DEP CANTERA_CORE_LIBS CANTERA_CORE_LIBS_DEP CT_SHARED_LIB PYTHON_CMD BUILD_PYTHON NUMPY_INC_DIR NUMPY_HOME NUMARRAY_INC_DIR NUMARRAY_HOME CANTERA_PYTHON_HOME CVSTAG MATLAB_CMD BUILD_MATLAB BUILD_CLIB export_name PIC INSTALL_PROGRAM INSTALL_SCRIPT INSTALL_DATA CC CFLAGS ac_ct_CC CXXCPP EGREP SOEXT SHARED CXX_INCLUDES LCXX_FLAGS LCXX_END_LIBS HAVE_STRIPSYMBOLS F77 FFLAGS ac_ct_F77 FLIBS F90 BUILD_F90 F90FLAGS F90BUILDFLAGS F90LIBS LCXX_FLIBS precompile_headers OS_IS_DARWIN OS_IS_WIN OS_IS_CYGWIN SHARED_CTLIB mex_ext F77_EXT CXX_EXT OBJ_EXT EXE_EXT math_libs SO LDSHARED EXTRA_LINK TSCOMPARE_abs INSTALL_abs INSTALL_VERBOSE LIBOBJS LTLIBOBJS'
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ac_subst_files=''
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# Initialize some variables set by options.
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@ -2749,6 +2749,17 @@ fi
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COMPILE_INTERMEDIATE_ZEROED_KINETICS=0
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if test "$KINETICS_WITH_INTERMEDIATE_ZEROED_KINETICS" = "y"; then
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cat >>confdefs.h <<\_ACEOF
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#define KINETICS_WITH_INTERMEDIATE_ZEROED_KINETICS 1
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_ACEOF
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COMPILE_INTERMEDIATE_ZEROED_KINETICS=1
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fi
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if test "$WITH_HTML_LOG_FILES" = "y"; then
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cat >>confdefs.h <<\_ACEOF
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#define WITH_HTML_LOGS 1
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@ -10047,7 +10058,7 @@ fi
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# Provide some information about the compiler.
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echo "$as_me:10050:" \
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echo "$as_me:10061:" \
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"checking for Fortran 77 compiler version" >&5
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ac_compiler=`set X $ac_compile; echo $2`
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{ (eval echo "$as_me:$LINENO: \"$ac_compiler --version </dev/null >&5\"") >&5
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@ -10254,7 +10265,7 @@ _ACEOF
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# flags.
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ac_save_FFLAGS=$FFLAGS
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FFLAGS="$FFLAGS $ac_verb"
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(eval echo $as_me:10257: \"$ac_link\") >&5
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(eval echo $as_me:10268: \"$ac_link\") >&5
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ac_f77_v_output=`eval $ac_link 5>&1 2>&1 | grep -v 'Driving:'`
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echo "$ac_f77_v_output" >&5
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FFLAGS=$ac_save_FFLAGS
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@ -10332,7 +10343,7 @@ _ACEOF
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# flags.
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ac_save_FFLAGS=$FFLAGS
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FFLAGS="$FFLAGS $ac_cv_prog_f77_v"
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(eval echo $as_me:10335: \"$ac_link\") >&5
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(eval echo $as_me:10346: \"$ac_link\") >&5
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ac_f77_v_output=`eval $ac_link 5>&1 2>&1 | grep -v 'Driving:'`
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echo "$ac_f77_v_output" >&5
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FFLAGS=$ac_save_FFLAGS
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@ -11635,6 +11646,7 @@ s,@BUILD_CK@,$BUILD_CK,;t t
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s,@LIB_DIR@,$LIB_DIR,;t t
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s,@COMPILE_VCSNONIDEAL@,$COMPILE_VCSNONIDEAL,;t t
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s,@COMPILE_H298MODIFY_CAPABILITY@,$COMPILE_H298MODIFY_CAPABILITY,;t t
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s,@COMPILE_INTERMEDIATE_ZEROED_KINETICS@,$COMPILE_INTERMEDIATE_ZEROED_KINETICS,;t t
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s,@BOOST_INCLUDE@,$BOOST_INCLUDE,;t t
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s,@BOOST_LIB@,$BOOST_LIB,;t t
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s,@PURIFY@,$PURIFY,;t t
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@ -617,6 +617,14 @@ fi
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AC_SUBST(COMPILE_H298MODIFY_CAPABILITY)
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COMPILE_INTERMEDIATE_ZEROED_KINETICS=0
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if test "$KINETICS_WITH_INTERMEDIATE_ZEROED_KINETICS" = "y"; then
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AC_DEFINE(KINETICS_WITH_INTERMEDIATE_ZEROED_KINETICS)
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COMPILE_INTERMEDIATE_ZEROED_KINETICS=1
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fi
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AC_SUBST(COMPILE_INTERMEDIATE_ZEROED_KINETICS)
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if test "$WITH_HTML_LOG_FILES" = "y"; then
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AC_DEFINE(WITH_HTML_LOGS)
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fi
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@ -238,6 +238,11 @@ WITH_PRIME=${WITH_PRIME:="n"}
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# to have a value of "y"
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WITH_H298MODIFY_CAPABILITY=${WITH_H298MODIFY_CAPABILITY:="n"}
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# Capability in the planning and implementation stage
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# Phases may be intermediates but actually have zero mole numbers
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# in the InterfacialKinetics object
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KINETICS_WITH_INTERMEDIATE_ZEROED_PHASES=${KINETICS_WITH_INTERMEDIATE_ZEROED_PHASES:="n'}
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######################################################################
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# if set to 'y', the ck2cti program that converts Chemkin input files
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# to Cantera format will be built. If you don't use Chemkin format
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