| 1 |
|
dnl **** Process this file with autoconf to produce a configure script. |
| 2 |
< |
|
| 3 |
< |
AC_INIT(OOPSE, 2.0, gezelter@nd.edu, oopse) |
| 2 |
> |
AC_PREREQ(2.68) |
| 3 |
> |
AC_INIT(OpenMD, 2.0, gezelter@nd.edu) |
| 4 |
|
AC_CONFIG_AUX_DIR(ac-tools) |
| 5 |
+ |
AC_CONFIG_SRCDIR([src/applications/openmd/openmd.cpp]) |
| 6 |
+ |
AC_CONFIG_HEADER([src/config.h]) |
| 7 |
|
|
| 8 |
< |
builtin(include, ac-tools/fortran90.m4) |
| 9 |
< |
builtin(include, ac-tools/aclocal.m4) |
| 8 |
> |
builtin(include, ac-tools/OpenMD.m4) |
| 9 |
> |
builtin(include, ac-tools/AC_CXX_HAVE_STL.m4) |
| 10 |
> |
builtin(include, ac-tools/AC_CXX_NAMESPACES.m4) |
| 11 |
> |
builtin(include, ac-tools/AC_CXX_STD.m4) |
| 12 |
> |
builtin(include, ac-tools/ax_mpi.m4) |
| 13 |
|
|
| 14 |
< |
AC_CONFIG_SRCDIR([src/applications/oopse/oopse.cpp]) |
| 14 |
> |
# who am i |
| 15 |
> |
AC_CANONICAL_HOST |
| 16 |
|
|
| 17 |
|
AC_PREFIX_DEFAULT("/usr/local") |
| 18 |
|
|
| 19 |
|
# set program name |
| 20 |
< |
PROGNAME="oopse" |
| 20 |
> |
PROGNAME="openmd" |
| 21 |
|
AC_SUBST(PROGNAME) |
| 22 |
|
|
| 23 |
+ |
AC_EXEEXT |
| 24 |
+ |
AC_OBJEXT |
| 25 |
+ |
OBJEXT=".$OBJEXT" |
| 26 |
+ |
|
| 27 |
+ |
OPENMD=openmd |
| 28 |
+ |
|
| 29 |
+ |
dnl **** define home dir of OpenMD |
| 30 |
+ |
if test "x${prefix}" = "xNONE" |
| 31 |
+ |
then |
| 32 |
+ |
OPENMD_HOME=${ac_default_prefix}/openmd |
| 33 |
+ |
else |
| 34 |
+ |
OPENMD_HOME=${prefix}/openmd |
| 35 |
+ |
fi |
| 36 |
+ |
AC_ARG_ENABLE(openmd-home, |
| 37 |
+ |
[ --enable-openmd-home=DIR define OpenMD home dir [PREFIX/openmd]], |
| 38 |
+ |
[OPENMD_HOME="${enableval}"]) |
| 39 |
+ |
|
| 40 |
|
# there are two ways to do debugging. One with the --enable-debug flag |
| 41 |
|
# and one using the DEBUG environment variable |
| 42 |
|
|
| 43 |
|
debug=0 |
| 44 |
< |
AC_ARG_ENABLE(debug, AC_HELP_STRING([--enable-debug], [Compile OOPSE in debug mode]), [debug=1]) |
| 44 |
> |
AC_ARG_ENABLE(debug, AC_HELP_STRING([--enable-debug], [Compile OpenMD in debug mode]), [debug=1]) |
| 45 |
|
if test "${DEBUG}"; then |
| 46 |
|
AC_DEFINE(debug, 1, [Code compiled in debug mode]) |
| 47 |
|
msg="$msg, debug mode" |
| 48 |
|
fi |
| 49 |
|
AC_SUBST(debug) |
| 50 |
|
|
| 51 |
< |
# who am i |
| 52 |
< |
AC_CANONICAL_HOST |
| 53 |
< |
|
| 54 |
< |
|
| 55 |
< |
|
| 56 |
< |
dnl Checks for C compiler |
| 34 |
< |
AC_PROG_CC([icc xlc gcc cc]) |
| 35 |
< |
|
| 36 |
< |
dnl Checks for C++ compiler |
| 37 |
< |
AC_PROG_CXX([icpc icc xlc++ xlC CC g++ c++]) |
| 38 |
< |
|
| 39 |
< |
dnl If we are not running g++ then we might need some other flags |
| 40 |
< |
dnl to get the templates compiled correctly |
| 41 |
< |
OOPSE_TEMPLATE_FLAGS="" |
| 42 |
< |
if test $ac_cv_prog_gxx = no; then |
| 43 |
< |
AC_MSG_CHECKING([checking whether ${CXX} accepts -ptused -no_prelink]) |
| 44 |
< |
echo 'void f(){}' > conftest.cc |
| 45 |
< |
if test -z "`${CXX} -ptused -no_prelink -c conftest.cc 2>&1`"; then |
| 46 |
< |
AC_MSG_RESULT(yes) |
| 47 |
< |
OOPSE_TEMPLATE_FLAGS="-ptused -no_prelink" |
| 48 |
< |
else |
| 49 |
< |
AC_MSG_RESULT(no) |
| 50 |
< |
fi |
| 51 |
< |
rm -f conftest* |
| 52 |
< |
AC_MSG_CHECKING([checking whether ${CXX} accepts -instances=static]) |
| 53 |
< |
echo 'void f(){}' > conftest.cc |
| 54 |
< |
if test -z "`${CXX} -instances=static -c conftest.cc 2>&1`"; then |
| 55 |
< |
AC_MSG_RESULT(yes) |
| 56 |
< |
OOPSE_TEMPLATE_FLAGS="-instances=static" |
| 57 |
< |
else |
| 58 |
< |
AC_MSG_RESULT(no) |
| 59 |
< |
fi |
| 60 |
< |
rm -f conftest* |
| 61 |
< |
AC_MSG_CHECKING([checking whether ${CXX} accepts -pto]) |
| 62 |
< |
echo 'void f(){}' > conftest.cc |
| 63 |
< |
if test -z "`${CXX} -pto -c conftest.cc 2>&1`"; then |
| 64 |
< |
AC_MSG_RESULT(yes) |
| 65 |
< |
OOPSE_TEMPLATE_FLAGS="-pto" |
| 66 |
< |
else |
| 67 |
< |
AC_MSG_RESULT(no) |
| 68 |
< |
fi |
| 69 |
< |
rm -f conftest* |
| 70 |
< |
AC_MSG_CHECKING([checking whether ${CXX} accepts -LANG:std]) |
| 71 |
< |
echo 'void f(){}' > conftest.cc |
| 72 |
< |
if test -z "`${CXX} -LANG:std -c conftest.cc 2>&1`"; then |
| 73 |
< |
AC_MSG_RESULT(yes) |
| 74 |
< |
|
| 75 |
< |
|
| 76 |
< |
EXTRA_CC_FLAG=${EXTRA_CC_FLAG}" -LANG:std" |
| 77 |
< |
else |
| 78 |
< |
AC_MSG_RESULT(no) |
| 79 |
< |
fi |
| 51 |
> |
AC_ARG_ENABLE(single, [AC_HELP_STRING([--enable-single],[compile OpenMD in single precision])], ok=$enableval, ok=no) |
| 52 |
> |
AC_ARG_ENABLE(float, [AC_HELP_STRING([--enable-float],[synonym for --enable-single])], ok=$enableval) |
| 53 |
> |
if test "$ok" = "yes"; then |
| 54 |
> |
AC_DEFINE(SINGLE_PRECISION,1,[Define to compile in single precision.]) |
| 55 |
> |
USE_SINGLE_PRECISION=yes |
| 56 |
> |
AC_SUBST(USE_SINGLE_PRECISION) |
| 57 |
|
fi |
| 81 |
– |
AC_SUBST(OOPSE_TEMPLATE_FLAGS) |
| 82 |
– |
AC_SUBST(EXTRA_CC_FLAG) |
| 58 |
|
|
| 59 |
< |
dnl Fortran 90 compilation checks are next |
| 59 |
> |
AC_PROG_CXX([$CXX icpc pathCC pgCC c++ xlc++ xlC g++ CC]) |
| 60 |
> |
AC_PROG_CC([$CC icc pathcc pgcc cc xlc gcc]) |
| 61 |
|
|
| 62 |
< |
AC_PROG_F90([ifort ifc f90 xlf90 pgf90 epcf90 f95 xlf95 lf95 fort g95]) |
| 63 |
< |
dnl Check the flag for Fortran90 preprocessing |
| 64 |
< |
ACX_PROG_F90_PREPFLAG |
| 89 |
< |
dnl Check to see if a flag is required for preprocessing defines |
| 90 |
< |
ACX_PROG_F90_PREPDEFFLAG |
| 91 |
< |
AC_LANG_PUSH(Fortran 90) |
| 92 |
< |
AC_LANG_PREPROC(Fortran 90) |
| 93 |
< |
AC_F90_LIBRARY_LDFLAGS |
| 94 |
< |
dnl How does Fortran mangle function names |
| 95 |
< |
AC_F90_WRAPPERS |
| 96 |
< |
AC_SUBST(F90_FUNC) |
| 97 |
< |
AC_SUBST(F90_FUNC_) |
| 98 |
< |
dnl Fortran 90 module suffix |
| 99 |
< |
AC_CHECK_MODSUFFIX |
| 100 |
< |
dnl Fortran 90 module path specifier |
| 101 |
< |
AC_CHECK_MODDIRFLAG |
| 102 |
< |
AC_F90_MODULE_NAMES |
| 103 |
< |
pat=`echo $ac_cv_f90_module_names | sed 's/.*\(%.*%\).*/\1/'` |
| 104 |
< |
F90_MODULE_NAMES=empty |
| 105 |
< |
case $pat in |
| 106 |
< |
%MODULE%) |
| 107 |
< |
F90_MODULE_NAMES=UPPER ;; |
| 108 |
< |
%Module%) |
| 109 |
< |
F90_MODULE_NAMES=Mixed ;; |
| 110 |
< |
%module%) |
| 111 |
< |
F90_MODULE_NAMES=lower ;; |
| 112 |
< |
*) |
| 113 |
< |
F90_MODULE_NAMES=unknown ;; |
| 114 |
< |
esac |
| 115 |
< |
AC_SUBST(F90_MODULE_NAMES) |
| 116 |
< |
AC_LANG_POP |
| 62 |
> |
save_CXX=$CXX |
| 63 |
> |
save_CC=$CC |
| 64 |
> |
save_LIBS=$LIBS |
| 65 |
|
|
| 66 |
< |
dnl check for system getopt |
| 67 |
< |
AC_LANG_PUSH(C) |
| 68 |
< |
adl_FUNC_GETOPT_LONG |
| 66 |
> |
AC_LANG([C++]) |
| 67 |
> |
AC_CHECK_LIB(c, dlopen, LIBDL="", [AC_CHECK_LIB(dl, dlopen, LIBDL="-ldl")]) |
| 68 |
> |
AC_SUBST(LIBDL) |
| 69 |
> |
AX_MPI([USE_MPI="yes"], |
| 70 |
> |
[USE_MPI="no" |
| 71 |
> |
AC_MSG_WARN([No suitable C++ MPI implementation found. openmd_MPI will not be built.])]) |
| 72 |
> |
AS_IF([test AS_VAR_GET([USE_MPI]) != no],[ |
| 73 |
> |
AC_LANG([C]) |
| 74 |
> |
AX_MPI([USE_MPI="yes"], |
| 75 |
> |
[USE_MPI="no" |
| 76 |
> |
AC_MSG_WARN([No suitable C MPI implementation found. openmd_MPI will not be built.])]) |
| 77 |
> |
]) |
| 78 |
> |
AS_IF([test AS_VAR_GET([USE_MPI]) != no],[ |
| 79 |
> |
CXX=$MPICXX |
| 80 |
> |
CC=$MPICC |
| 81 |
> |
LIBS="$MPILIBS $LIBS" |
| 82 |
> |
],[ |
| 83 |
> |
CXX=$save_CXX |
| 84 |
> |
CC=$save_CC |
| 85 |
> |
LIBS=$save_LIBS |
| 86 |
> |
] |
| 87 |
> |
) |
| 88 |
> |
AC_SUBST(USE_MPI) |
| 89 |
|
|
| 90 |
< |
dnl check for strong optimization options |
| 91 |
< |
|
| 92 |
< |
case $debug in |
| 125 |
< |
1) |
| 126 |
< |
;; |
| 127 |
< |
*) |
| 128 |
< |
ACX_PROG_CC_MAXOPT |
| 129 |
< |
ACX_PROG_CXX_MAXOPT |
| 130 |
< |
ACX_PROG_F90_MAXOPT |
| 131 |
< |
;; |
| 132 |
< |
esac |
| 133 |
< |
|
| 134 |
< |
AC_PROG_INSTALL |
| 90 |
> |
# Checks for programs. |
| 91 |
> |
AC_PROG_CPP |
| 92 |
> |
AC_PROG_EGREP |
| 93 |
|
AC_PROG_LN_S |
| 94 |
|
AC_PROG_MAKE_SET |
| 95 |
|
AC_PROG_RANLIB |
| 96 |
< |
AC_PROG_YACC |
| 97 |
< |
AC_PROG_LEX |
| 96 |
> |
AX_SYS_PERLSHARPBANG |
| 97 |
> |
AC_PROG_INSTALL |
| 98 |
> |
case "x$INSTALL" in |
| 99 |
> |
x/*) ;; |
| 100 |
> |
*) INSTALL=`pwd`/ac-tools/"shtool install -c" ; |
| 101 |
> |
esac |
| 102 |
> |
MKINSTALLDIRS=`pwd`/ac-tools/"shtool mkdir -p -f -m 755" |
| 103 |
|
AC_CHECK_PROG(AR, ar, ar, NONE) |
| 104 |
|
if test "$AR" = "NONE"; then |
| 142 |
– |
AC_MSG_ERROR(--> Can't find \`ar'!) |
| 105 |
|
AC_CACHE_SAVE |
| 106 |
|
exit 1 |
| 107 |
|
fi |
| 108 |
|
|
| 109 |
+ |
dnl Checks for libraries. |
| 110 |
+ |
ACX_CHECK_ZLIB |
| 111 |
+ |
ACX_CHECK_FFTW |
| 112 |
+ |
ACX_CHECK_QHULL |
| 113 |
+ |
ACX_CHECK_OPENBABEL |
| 114 |
|
|
| 115 |
< |
AC_ARG_WITH(mpi, |
| 116 |
< |
[AC_HELP_STRING([--with-mpi=<prefix>], |
| 150 |
< |
[compile with MPI installed in <prefix> [default=no]])], |
| 151 |
< |
with_mpi=$withval, |
| 152 |
< |
with_mpi="no") |
| 115 |
> |
# Checks for header files. |
| 116 |
> |
AC_CHECK_HEADERS([limits.h stdlib.h string.h sys/ioctl.h unistd.h]) |
| 117 |
|
|
| 118 |
< |
case "x$with_mpi" in |
| 119 |
< |
xyes | "x") USE_MPI=yes;; |
| 120 |
< |
xno) USE_MPI=no ;; |
| 121 |
< |
*) MPI="$with_mpi"; USE_MPI=yes ;; |
| 158 |
< |
esac |
| 159 |
< |
if test "$USE_MPI" = "yes" -a -z "$with_mpi"; then |
| 160 |
< |
MPI="/usr/local" |
| 161 |
< |
fi |
| 162 |
< |
if test "$USE_MPI" = "yes"; then |
| 163 |
< |
ACX_MPI |
| 164 |
< |
fi |
| 165 |
< |
AC_SUBST(USE_MPI) |
| 118 |
> |
# Checks for typedefs, structures, and compiler characteristics. |
| 119 |
> |
AC_HEADER_STDBOOL |
| 120 |
> |
AC_C_INLINE |
| 121 |
> |
AC_TYPE_SIZE_T |
| 122 |
|
|
| 123 |
< |
AC_ARG_WITH(sprng, |
| 124 |
< |
[AC_HELP_STRING([--with-sprng=<prefix>], |
| 125 |
< |
[compile with SPRNG installed in <prefix> [default=/usr/local]])], |
| 126 |
< |
with_sprng=$withval, |
| 127 |
< |
with_sprng="/usr/local") |
| 123 |
> |
# Checks for library functions. |
| 124 |
> |
AC_FUNC_MALLOC |
| 125 |
> |
AC_FUNC_REALLOC |
| 126 |
> |
AC_FUNC_STRTOD |
| 127 |
> |
AC_CHECK_FUNCS([atexit floor pow select sqrt strcasecmp strchr strdup strncasecmp strstr strtol strtoull]) |
| 128 |
|
|
| 129 |
< |
case "x$with_sprng" in |
| 174 |
< |
xyes | "x") USE_SPRNG=yes;; |
| 175 |
< |
xno) USE_SPRNG=no ;; |
| 176 |
< |
*) SPRNG="$with_sprng"; USE_SPRNG=yes ;; |
| 177 |
< |
esac |
| 178 |
< |
if test "$USE_SPRNG" = "yes" -a -z "$with_sprng"; then |
| 179 |
< |
SPRNG="/usr/local" |
| 180 |
< |
fi |
| 181 |
< |
if test "$USE_SPRNG" = "yes"; then |
| 182 |
< |
ACX_SPRNG |
| 183 |
< |
fi |
| 184 |
< |
AC_SUBST(USE_SPRNG) |
| 129 |
> |
dnl check for strong optimization options |
| 130 |
|
|
| 186 |
– |
|
| 187 |
– |
CHECK_MKL |
| 188 |
– |
|
| 189 |
– |
BB_ENABLE_DOXYGEN |
| 190 |
– |
|
| 191 |
– |
AC_EXEEXT |
| 192 |
– |
AC_OBJEXT |
| 193 |
– |
OBJEXT=".$OBJEXT" |
| 194 |
– |
|
| 195 |
– |
OOPSE=oopse |
| 196 |
– |
|
| 197 |
– |
dnl **** define home dir of oopse |
| 198 |
– |
if test "x${prefix}" = "xNONE" |
| 199 |
– |
then |
| 200 |
– |
OOPSE_HOME=${ac_default_prefix}/oopse |
| 201 |
– |
else |
| 202 |
– |
OOPSE_HOME=${prefix}/oopse |
| 203 |
– |
fi |
| 204 |
– |
AC_ARG_ENABLE(oopse-home, |
| 205 |
– |
[ --enable-oopse-home=DIR define oopse home dir [PREFIX/oopse]], |
| 206 |
– |
[OOPSE_HOME="${enableval}"]) |
| 207 |
– |
|
| 208 |
– |
case "x$INSTALL" in |
| 209 |
– |
x/*) ;; |
| 210 |
– |
*) INSTALL=`pwd`/ac-tools/"shtool install -c" ; |
| 211 |
– |
esac |
| 212 |
– |
|
| 213 |
– |
MKINSTALLDIRS=`pwd`/ac-tools/"shtool mkdir -p -f" |
| 214 |
– |
|
| 215 |
– |
dnl **** Define CFLAGS etc empty to prevent configure from setting them |
| 216 |
– |
CFLAGS=${CFLAGS-""} |
| 217 |
– |
CXXFLAGS=${CXXFLAGS-""} |
| 218 |
– |
CPPFLAGS=${CPPFLAGS-""} |
| 219 |
– |
FFLAGS=${FFLAGS-""} |
| 220 |
– |
F90FLAGS=${F90FLAGS-""} |
| 221 |
– |
LDFLAGS=${LDFLAGS-""} |
| 222 |
– |
DEBUG=${DEBUG-"-g"} |
| 223 |
– |
|
| 131 |
|
case $debug in |
| 132 |
|
1) |
| 226 |
– |
FFLAGS="$DEBUG $FFLAGS" |
| 227 |
– |
F90FLAGS="$DEBUG $F90FLAGS" |
| 133 |
|
;; |
| 134 |
|
*) |
| 135 |
+ |
ACX_PROG_CC_MAXOPT |
| 136 |
+ |
ACX_PROG_CXX_MAXOPT |
| 137 |
|
;; |
| 138 |
|
esac |
| 139 |
|
|
| 140 |
+ |
BB_ENABLE_DOXYGEN |
| 141 |
|
|
| 142 |
|
AC_SUBST(EXEEXT) |
| 143 |
|
AC_SUBST(OBJEXT) |
| 144 |
|
AC_SUBST(BATEXT) |
| 145 |
|
AC_SUBST(MKINSTALLDIRS) |
| 146 |
< |
AC_SUBST(OOPSE) |
| 147 |
< |
AC_SUBST(OOPSE_HOME) |
| 146 |
> |
AC_SUBST(OPENMD) |
| 147 |
> |
AC_SUBST(OPENMD_HOME) |
| 148 |
|
AC_SUBST(SUBDIRS) |
| 149 |
|
AC_SUBST(CFLAGS) |
| 150 |
|
AC_SUBST(CXXFLAGS) |
| 151 |
|
AC_SUBST(CPPFLAGS) |
| 244 |
– |
AC_SUBST(FFLAGS) |
| 245 |
– |
AC_SUBST(F90FLAGS) |
| 152 |
|
AC_SUBST(LDFLAGS) |
| 153 |
< |
AC_SUBST(PREPFLAG) |
| 248 |
< |
AC_SUBST(PREPDEFFLAG) |
| 249 |
< |
AC_SUBST(F90_MODULE_NAMES) |
| 250 |
< |
AC_CONFIG_HEADER([src/config.h]) |
| 251 |
< |
AC_CONFIG_FILES([make/Makefile src/utils/Makefile]) |
| 153 |
> |
AC_CONFIG_FILES([make/Makefile src/utils/Makefile src/math/Makefile src/integrators/Makefile src/applications/atom2md/Makefile scripts/filepp], [chmod 0755 scripts/*]) |
| 154 |
|
|
| 155 |
|
AC_OUTPUT |
