diff --git a/Cantera/src/importCTML.cpp b/Cantera/src/importCTML.cpp index 7204a3edc..0f188ed97 100755 --- a/Cantera/src/importCTML.cpp +++ b/Cantera/src/importCTML.cpp @@ -628,7 +628,7 @@ namespace Cantera { * This function will fill in more fields in the ReactionData object. * */ - static void getRateCoefficient(const node_t& kf, kinetics_t& kin, + void getRateCoefficient(const node_t& kf, kinetics_t& kin, ReactionData& rdata, int negA) { int nc = kf.nChildren(); @@ -1021,7 +1021,7 @@ namespace Cantera { * stoichiometric coefficients have the same ratio for all * species. */ - static doublereal isDuplicateReaction(map& r1, map& r2) { + doublereal isDuplicateReaction(map& r1, map& r2) { map::const_iterator b = r1.begin(), e = r1.end(); int k1 = b->first; diff --git a/Cantera/src/zeroD/Reactor.cpp b/Cantera/src/zeroD/Reactor.cpp index 1d2077c8a..8cbae0ae9 100644 --- a/Cantera/src/zeroD/Reactor.cpp +++ b/Cantera/src/zeroD/Reactor.cpp @@ -171,7 +171,6 @@ namespace Cantera { m_enthalpy = m_thermo->enthalpy_mass(); m_pressure = m_thermo->pressure(); m_intEnergy = m_thermo->intEnergy_mass(); - //m_kappa = m_thermo->isothermalCompressibility(); m_mix->saveState(m_state); } diff --git a/Cantera/src/zeroD/ReactorBase.cpp b/Cantera/src/zeroD/ReactorBase.cpp index 774d9f939..c0591a783 100644 --- a/Cantera/src/zeroD/ReactorBase.cpp +++ b/Cantera/src/zeroD/ReactorBase.cpp @@ -32,7 +32,6 @@ namespace Cantera { m_enthalpy(0.0), m_intEnergy(0.0), m_pressure(0.0), - m_kappa(0.0), m_nwalls(0) { m_name = name; @@ -51,11 +50,9 @@ namespace Cantera { m_thermo = &thermo; m_nsp = m_mix->nSpecies(); m_mix->saveState(m_state); - m_rho0 = m_thermo->density(); m_enthalpy = m_thermo->enthalpy_mass(); m_intEnergy = m_thermo->intEnergy_mass(); m_pressure = m_thermo->pressure(); - m_kappa = m_thermo->isothermalCompressibility(); } void ReactorBase::addInlet(FlowDevice& inlet) { diff --git a/Cantera/src/zeroD/ReactorBase.h b/Cantera/src/zeroD/ReactorBase.h index 66f5af50a..80217ad4c 100644 --- a/Cantera/src/zeroD/ReactorBase.h +++ b/Cantera/src/zeroD/ReactorBase.h @@ -134,7 +134,6 @@ namespace Cantera { doublereal mass() const { return m_vol * density(); } const doublereal* massFractions() const { return m_state.begin() + 2; } doublereal massFraction(int k) const { return m_state[k+2]; } - doublereal compressibility() const { return m_kappa; } //@} @@ -163,7 +162,6 @@ namespace Cantera { int m_nwalls; string m_name; double m_rho0; - double m_kappa; private: diff --git a/config/configure b/config/configure index b7f6622a4..3b7977b2a 100755 --- a/config/configure +++ b/config/configure @@ -271,7 +271,7 @@ PACKAGE_STRING= PACKAGE_BUGREPORT= ac_unique_file="Cantera.README" -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 CVF_LIBDIR local_inst ctversion homedir ct_libdir ct_incdir ct_incroot ct_bindir ct_datadir ct_demodir ct_templdir ct_mandir ct_tutdir ct_docdir ct_dir CANTERA_LIBDIR CANTERA_INCDIR CT_TOOLS_BIN CANTERA_BINDIR CANTERA_EXAMPLES_DIR CANTERA_DATADIR 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 ARCHIVE SOEXT SHARED PIC LCXX_FLAGS LCXX_END_LIBS USERDIR INCL_USER_CODE KERNEL BUILD_CK LIB_DIR LAPACK_LIBRARY build_lapack BLAS_LIBRARY build_blas LOCAL_LIBS CANTERA_DATA_DIR CANTERA_PARTICLES_DIR BUILD_PARTICLES CT_SHARED_LIB BUILD_F90 PYTHON_CMD BUILD_PYTHON PYTHON_DIR MATLAB_CMD BUILD_MATLAB BUILD_CLIB export_name INSTALL_PROGRAM INSTALL_SCRIPT INSTALL_DATA CXX CXXFLAGS LDFLAGS CPPFLAGS ac_ct_CXX EXEEXT OBJEXT CC CFLAGS ac_ct_CC F77 FFLAGS ac_ct_F77 FLIBS precompile_headers CXX_DEPENDS OS_IS_DARWIN OS_IS_WIN OS_IS_CYGWIN SHARED_CTLIB mex_ext F77_EXT CXX_EXT OBJ_EXT EXE_EXT local_math_libs math_libs SO LDSHARED LIBOBJS LTLIBOBJS' +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 CVF_LIBDIR local_inst ctversion homedir ct_libdir ct_incdir ct_incroot ct_bindir ct_datadir ct_demodir ct_templdir ct_mandir ct_tutdir ct_docdir ct_dir CANTERA_LIBDIR CANTERA_INCDIR CT_TOOLS_BIN CANTERA_BINDIR CANTERA_EXAMPLES_DIR CANTERA_DATADIR 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 ARCHIVE SOEXT SHARED PIC LCXX_FLAGS LCXX_END_LIBS USERDIR INCL_USER_CODE KERNEL BUILD_CK LIB_DIR LAPACK_LIBRARY build_lapack BLAS_LIBRARY build_blas LOCAL_LIBS CT_SHARED_LIB BUILD_F90 PYTHON_CMD BUILD_PYTHON MATLAB_CMD BUILD_MATLAB BUILD_CLIB export_name INSTALL_PROGRAM INSTALL_SCRIPT INSTALL_DATA CXX CXXFLAGS LDFLAGS CPPFLAGS ac_ct_CXX EXEEXT OBJEXT CC CFLAGS ac_ct_CC F77 FFLAGS ac_ct_F77 FLIBS precompile_headers CXX_DEPENDS OS_IS_DARWIN OS_IS_WIN OS_IS_CYGWIN SHARED_CTLIB mex_ext F77_EXT CXX_EXT OBJ_EXT EXE_EXT local_math_libs math_libs SO LDSHARED LIBOBJS LTLIBOBJS' ac_subst_files='' # Initialize some variables set by options. @@ -1246,13 +1246,13 @@ ac_config_sub="$SHELL $ac_aux_dir/config.sub" ac_configure="$SHELL $ac_aux_dir/configure" # This should be Cygnus configure. -echo " " +echo echo "--------------------------------------------------------------" -echo " " +echo echo " Cantera Configuration Script " -echo " " +echo echo "--------------------------------------------------------------" -echo " " +echo cat >>confdefs.h <<\_ACEOF #define NDEBUG 1 @@ -1549,7 +1549,6 @@ if test -n "$USER_SRC_DIR"; then USERDIR=$USER_SRC_DIR; INCL_USER_CODE=1; fi ######################################################### KERNEL='base' BUILD_CK= -BUILD_PARTICLES= NEED_CKREADER= NEED_BLAS= @@ -1561,7 +1560,6 @@ NEED_CVODE= NEED_TRANSPORT= NEED_ZEROD= NEED_ONED= -NEED_PARTICLES= if test "$ENABLE_THERMO" = "y"; then KERNEL=$KERNEL' 'thermo; fi if test "$ENABLE_KINETICS" = "y"; then KERNEL=$KERNEL' 'kinetics; fi @@ -1691,47 +1689,6 @@ fi -# -# Cantera directory structure -# -if test -z "$CANTERA_ROOT"; then CANTERA_ROOT=$prefix/cantera; fi -#AC_SUBST(CANTERA_ROOT) -#if test -z "$CANTERA_LIBDIR"; then CANTERA_LIBDIR=$CANTERA_ROOT/lib; fi - -#if test -z "$CANTERA_INCDIR"; then CANTERA_INCDIR=$CANTERA_ROOT/include; fi - -if test -z "$CT_TOOLS_BIN"; then CT_TOOLS_BIN=$CANTERA_ROOT/tools/bin; fi - -if test -z "$CANTERA_BINDIR"; then CANTERA_BINDIR=$CANTERA_ROOT/bin; fi - -if test -z "$CANTERA_EXAMPLES_DIR"; then CANTERA_EXAMPLES_DIR=$CANTERA_ROOT/examples; fi - -if test -z "$CANTERA_DATA_DIR"; then CANTERA_DATA_DIR=$CANTERA_ROOT/data; fi - - -#-------------------------------------------------- -# Particle Library interface -#-------------------------------------------------- -BUILD_PARTICLES= - -if test "$ENABLE_PARTICLES" = "y" -then -BUILD_PARTICLES=1 -NEED_PARTICLES=1 -if test -z "$CANTERA_PARTICLES_DIR" -then - if test -z "$PARTICLES_DIR" - then - CANTERA_PARTICLES_DIR=$CANTERA_ROOT/Cantera/cads - else - CANTERA_PARTICLES_DIR=$CANTERA_ROOT/$PARTICLES_DIR - fi -fi - -CXXFLAGS="$CXXFLAGS -DHAVE_PARTICLES -I$CANTERA_PARTICLES_DIR/src" -fi - - #------------------------------------------------- # Language Interfaces #------------------------------------------------- @@ -1819,11 +1776,6 @@ cat >>confdefs.h <<_ACEOF _ACEOF -if test -z "$PYTHON_DIR"; then - PYTHON_DIR=prefix -fi - - # # Matlab Interface # @@ -3268,7 +3220,7 @@ fi # Provide some information about the compiler. -echo "$as_me:3271:" \ +echo "$as_me:3223:" \ "checking for Fortran 77 compiler version" >&5 ac_compiler=`set X $ac_compile; echo $2` { (eval echo "$as_me:$LINENO: \"$ac_compiler --version &5\"") >&5 @@ -3445,7 +3397,7 @@ _ACEOF # flags. ac_save_FFLAGS=$FFLAGS FFLAGS="$FFLAGS $ac_verb" -(eval echo $as_me:3448: \"$ac_link\") >&5 +(eval echo $as_me:3400: \"$ac_link\") >&5 ac_f77_v_output=`eval $ac_link 5>&1 2>&1 | grep -v 'Driving:'` echo "$ac_f77_v_output" >&5 FFLAGS=$ac_save_FFLAGS @@ -3525,7 +3477,7 @@ _ACEOF # flags. ac_save_FFLAGS=$FFLAGS FFLAGS="$FFLAGS $ac_cv_prog_f77_v" -(eval echo $as_me:3528: \"$ac_link\") >&5 +(eval echo $as_me:3480: \"$ac_link\") >&5 ac_f77_v_output=`eval $ac_link 5>&1 2>&1 | grep -v 'Driving:'` echo "$ac_f77_v_output" >&5 FFLAGS=$ac_save_FFLAGS @@ -3793,7 +3745,7 @@ ac_compiler_gnu=$ac_cv_cxx_compiler_gnu - ac_config_files="$ac_config_files ../Cantera/Makefile ../Cantera/src/Makefile ../Cantera/src/zeroD/Makefile ../Cantera/src/oneD/Makefile ../Cantera/src/converters/Makefile ../Cantera/src/transport/Makefile ../Cantera/clib/src/Makefile ../Cantera/fortran/src/Makefile ../Cantera/fortran/f77demos/f77demos.mak ../Cantera/fortran/f77demos/isentropic.dsp ../Cantera/matlab/Makefile ../Cantera/matlab/setup_matlab.py ../Cantera/matlab/setup_winmatlab.py ../Cantera/python/Makefile ../Cantera/python/setup.py ../Cantera/cxx/Makefile ../Cantera/cxx/src/Makefile ../Cantera/cxx/demos/Makefile ../Cantera/user/Makefile ../Cantera/python/src/Makefile ../ext/lapack/Makefile ../ext/blas/Makefile ../ext/cvode/Makefile ../ext/math/Makefile ../ext/tpx/Makefile ../ext/Makefile ../ext/recipes/Makefile ../examples/Makefile ../examples/cxx/Makefile ../Makefile ../tools/Makefile ../tools/src/Makefile ../tools/src/sample.mak ../tools/src/finish_install.py ../tools/src/package4mac ../tools/templates/f77/demo.mak ../tools/templates/cxx/demo.mak ../tools/testtools/Makefile ../data/inputs/Makefile ../test_problems/Makefile ../test_problems/cxx_ex/Makefile ../test_problems/silane_equil/Makefile ../test_problems/surfkin/Makefile ../Cantera/cads/Makefile ../Cantera/cads/util_src/Makefile ../Cantera/cads/src/Makefile ../Cantera/cads/pe/Makefile ../Cantera/cads/pe/tests_condense/Makefile ../Cantera/cads/pe/tests_condense/dof1_1p05/Makefile ../Cantera/cads/pe/tests_condense/dof2_1p2/Makefile ../Cantera/cads/Cantf77/Makefile" + ac_config_files="$ac_config_files ../Cantera/Makefile ../Cantera/src/Makefile ../Cantera/src/zeroD/Makefile ../Cantera/src/oneD/Makefile ../Cantera/src/converters/Makefile ../Cantera/src/transport/Makefile ../Cantera/clib/src/Makefile ../Cantera/fortran/src/Makefile ../Cantera/fortran/f77demos/f77demos.mak ../Cantera/fortran/f77demos/isentropic.dsp ../Cantera/matlab/Makefile ../Cantera/matlab/setup_matlab.py ../Cantera/matlab/setup_winmatlab.py ../Cantera/python/Makefile ../Cantera/python/setup.py ../Cantera/cxx/Makefile ../Cantera/cxx/src/Makefile ../Cantera/cxx/demos/Makefile ../Cantera/user/Makefile ../Cantera/python/src/Makefile ../ext/lapack/Makefile ../ext/blas/Makefile ../ext/cvode/Makefile ../ext/math/Makefile ../ext/tpx/Makefile ../ext/Makefile ../ext/recipes/Makefile ../examples/Makefile ../examples/cxx/Makefile ../Makefile ../tools/Makefile ../tools/src/Makefile ../tools/src/sample.mak ../tools/src/finish_install.py ../tools/src/package4mac ../tools/templates/f77/demo.mak ../tools/templates/cxx/demo.mak ../tools/testtools/Makefile ../data/inputs/Makefile ../test_problems/Makefile ../test_problems/cxx_ex/Makefile ../test_problems/silane_equil/Makefile ../test_problems/surfkin/Makefile ../test_problems/diamondSurf/Makefile" test "x$prefix" = xNONE && prefix=$ac_default_prefix @@ -4308,14 +4260,7 @@ do "../test_problems/cxx_ex/Makefile" ) CONFIG_FILES="$CONFIG_FILES ../test_problems/cxx_ex/Makefile" ;; "../test_problems/silane_equil/Makefile" ) CONFIG_FILES="$CONFIG_FILES ../test_problems/silane_equil/Makefile" ;; "../test_problems/surfkin/Makefile" ) CONFIG_FILES="$CONFIG_FILES ../test_problems/surfkin/Makefile" ;; - "../Cantera/cads/Makefile" ) CONFIG_FILES="$CONFIG_FILES ../Cantera/cads/Makefile" ;; - "../Cantera/cads/util_src/Makefile" ) CONFIG_FILES="$CONFIG_FILES ../Cantera/cads/util_src/Makefile" ;; - "../Cantera/cads/src/Makefile" ) CONFIG_FILES="$CONFIG_FILES ../Cantera/cads/src/Makefile" ;; - "../Cantera/cads/pe/Makefile" ) CONFIG_FILES="$CONFIG_FILES ../Cantera/cads/pe/Makefile" ;; - "../Cantera/cads/pe/tests_condense/Makefile" ) CONFIG_FILES="$CONFIG_FILES ../Cantera/cads/pe/tests_condense/Makefile" ;; - "../Cantera/cads/pe/tests_condense/dof1_1p05/Makefile" ) CONFIG_FILES="$CONFIG_FILES ../Cantera/cads/pe/tests_condense/dof1_1p05/Makefile" ;; - "../Cantera/cads/pe/tests_condense/dof2_1p2/Makefile" ) CONFIG_FILES="$CONFIG_FILES ../Cantera/cads/pe/tests_condense/dof2_1p2/Makefile" ;; - "../Cantera/cads/Cantf77/Makefile" ) CONFIG_FILES="$CONFIG_FILES ../Cantera/cads/Cantf77/Makefile" ;; + "../test_problems/diamondSurf/Makefile" ) CONFIG_FILES="$CONFIG_FILES ../test_problems/diamondSurf/Makefile" ;; "../config.h" ) CONFIG_HEADERS="$CONFIG_HEADERS ../config.h" ;; *) { { echo "$as_me:$LINENO: error: invalid argument: $ac_config_target" >&5 echo "$as_me: error: invalid argument: $ac_config_target" >&2;} @@ -4456,14 +4401,10 @@ s,@build_lapack@,$build_lapack,;t t s,@BLAS_LIBRARY@,$BLAS_LIBRARY,;t t s,@build_blas@,$build_blas,;t t s,@LOCAL_LIBS@,$LOCAL_LIBS,;t t -s,@CANTERA_DATA_DIR@,$CANTERA_DATA_DIR,;t t -s,@CANTERA_PARTICLES_DIR@,$CANTERA_PARTICLES_DIR,;t t -s,@BUILD_PARTICLES@,$BUILD_PARTICLES,;t t s,@CT_SHARED_LIB@,$CT_SHARED_LIB,;t t s,@BUILD_F90@,$BUILD_F90,;t t s,@PYTHON_CMD@,$PYTHON_CMD,;t t s,@BUILD_PYTHON@,$BUILD_PYTHON,;t t -s,@PYTHON_DIR@,$PYTHON_DIR,;t t s,@MATLAB_CMD@,$MATLAB_CMD,;t t s,@BUILD_MATLAB@,$BUILD_MATLAB,;t t s,@BUILD_CLIB@,$BUILD_CLIB,;t t diff --git a/config/configure.in b/config/configure.in index 0bae87122..28999b279 100755 --- a/config/configure.in +++ b/config/configure.in @@ -365,11 +365,11 @@ fi AC_SUBST(BUILD_F90) -BUILD_CLIB=0 +BUILD_CLIB=1 # # Python Interface # -BUILD_PYTHON=0 +BUILD_PYTHON=1 if test -z "$PYTHON_CMD"; then AC_PATH_PROGS(PYTHON_CMD, python2 python, "none") fi @@ -377,9 +377,6 @@ if test "$PYTHON_CMD" != "none"; then if test "x$OS_IS_WIN" = "x1"; then PYTHON_CMD=`cygpath -a -w "$PYTHON_CMD" | sed 's/\\\/\\//g'` fi - if test "$BUILD_PYTHON_INTERFACE" != "n"; then - BUILD_PYTHON=1; BUILD_CLIB=1 - fi else echo echo "********************************************************************" @@ -392,6 +389,7 @@ fi AC_SUBST(BUILD_PYTHON) AC_DEFINE_UNQUOTED(PYTHON_EXE,"$PYTHON_CMD") + # # Matlab Interface # diff --git a/configure b/configure index 72790f46e..e15c82b97 100755 --- a/configure +++ b/configure @@ -23,6 +23,8 @@ CANTERA_VERSION=${CANTERA_VERSION:="1.5.3"} +CANTERA_CONFIG_PREFIX=${CANTERA_CONFIG_PREFIX:=""} + #---------------------------------------------------------------------- # MS-Windows Options #---------------------------------------------------------------------- @@ -69,11 +71,18 @@ FORTRAN_LIB_DIR="D:\Program Files\Microsoft Visual Studio\DF98\LIB" # full path to the desired Python interpreter. This allows you, for # example, to build your own private Python interpreter and use it # instead of the system Python interpreter. - -BUILD_PYTHON_INTERFACE=${BUILD_PYTHON_INTERFACE:="y"} # must be "y" #PYTHON_CMD=${PYTHON_CMD:="python"} +# Use when site packages must be put in system directories +# but Cantera tutorials must be put in user space. +# (this is pretty much the norm on many multiuser unix systems) +# +SET_PYTHON_SITE_PACKAGE_TOPDIR=${SET_PYTHON_SITE_PACKAGE_TOPDIR:="n"} + +PYTHON_SITE_PACKAGE_TOPDIR=${PYTHON_SITE_PACKAGE_TOPDIR:="/usr/local"} + + #----------- Matlab -------------------------------------------------- @@ -320,5 +329,19 @@ chmod +x ./configure chmod +x ./config.guess chmod +x ./config.sub chmod +x ./install-sh -./configure $1 $2 $3 $4 + +# +# Decide whether to add a prefix variable to the configure line +# +if (test "x$CANTERA_CONFIG_PREFIX" = "x") +then + CCPREFIX="" +else + CCPREFIX="--prefix="$CANTERA_CONFIG_PREFIX +fi +# +# run the configure command in the config directory +# +./configure $CCPREFIX $1 $2 $3 $4 +