| 6 |
|
builtin(include, ac-tools/fortran90.m4) |
| 7 |
|
builtin(include, ac-tools/aclocal.m4) |
| 8 |
|
|
| 9 |
– |
|
| 9 |
|
AC_CONFIG_SRCDIR([src/oopse.cpp]) |
| 10 |
|
|
| 11 |
|
AC_PREFIX_DEFAULT("/usr/local") |
| 12 |
|
|
| 14 |
– |
# what should I build? |
| 15 |
– |
|
| 16 |
– |
AC_ARG_ENABLE(debug, AC_HELP_STRING([--enable-debug], [Compile OOPSE in debug mode]), [DEBUG=1]) |
| 17 |
– |
|
| 13 |
|
# set program name |
| 14 |
|
PROGNAME="oopse" |
| 15 |
|
AC_SUBST(PROGNAME) |
| 16 |
|
|
| 17 |
+ |
# there are two ways to do debugging. One with the --enable-debug flag |
| 18 |
+ |
# and one using the DEBUG environment variable |
| 19 |
+ |
|
| 20 |
+ |
debug=0 |
| 21 |
+ |
AC_ARG_ENABLE(debug, AC_HELP_STRING([--enable-debug], [Compile OOPSE in debug mode]), [debug=1]) |
| 22 |
|
if test "${DEBUG}"; then |
| 23 |
< |
AC_DEFINE(DEBUG, 1, [Code compiled in debug mode]) |
| 23 |
> |
AC_DEFINE(debug, 1, [Code compiled in debug mode]) |
| 24 |
|
msg="$msg, debug mode" |
| 25 |
|
fi |
| 26 |
< |
AC_SUBST(DEBUG) |
| 26 |
> |
AC_SUBST(debug) |
| 27 |
|
|
| 28 |
|
# who am i |
| 29 |
|
AC_CANONICAL_HOST |
| 30 |
|
|
| 31 |
< |
dnl Checks for programs. |
| 31 |
> |
dnl Checks for C compiler |
| 32 |
|
AC_PROG_CC([icc xlc gcc cc]) |
| 33 |
< |
ACX_PROG_CC_MAXOPT |
| 34 |
< |
AC_PROG_CXX([icpc icc xlC g++ c++]) |
| 35 |
< |
ACX_PROG_CXX_MAXOPT |
| 36 |
< |
AC_PROG_F90([ifc f90 xlf90 pgf90 epcf90 f95 xlf95 lf95 fort g95]) |
| 37 |
< |
ACX_PROG_F90_MAXOPT |
| 33 |
> |
|
| 34 |
> |
dnl Checks for C++ compiler |
| 35 |
> |
AC_PROG_CXX([icpc icc xlC CC g++ c++]) |
| 36 |
> |
|
| 37 |
> |
dnl If we are not running g++ then we might need some other flags |
| 38 |
> |
dnl to get the templates compiled correctly |
| 39 |
> |
OOPSE_TEMPLATE_FLAGS="" |
| 40 |
> |
if test $ac_cv_prog_gxx = no; then |
| 41 |
> |
AC_MSG_CHECKING([checking whether ${CXX} accepts -ptused -no_prelink]) |
| 42 |
> |
echo 'void f(){}' > conftest.cc |
| 43 |
> |
if test -z "`${CXX} -ptused -no_prelink -c conftest.cc 2>&1`"; then |
| 44 |
> |
AC_MSG_RESULT(yes) |
| 45 |
> |
OOPSE_TEMPLATE_FLAGS="-ptused -no_prelink" |
| 46 |
> |
else |
| 47 |
> |
AC_MSG_RESULT(no) |
| 48 |
> |
fi |
| 49 |
> |
rm -f conftest* |
| 50 |
> |
AC_MSG_CHECKING([checking whether ${CXX} accepts -instances=static]) |
| 51 |
> |
echo 'void f(){}' > conftest.cc |
| 52 |
> |
if test -z "`${CXX} -instances=static -c conftest.cc 2>&1`"; then |
| 53 |
> |
AC_MSG_RESULT(yes) |
| 54 |
> |
OOPSE_TEMPLATE_FLAGS="-instances=static" |
| 55 |
> |
else |
| 56 |
> |
AC_MSG_RESULT(no) |
| 57 |
> |
fi |
| 58 |
> |
rm -f conftest* |
| 59 |
> |
AC_MSG_CHECKING([checking whether ${CXX} accepts -pto]) |
| 60 |
> |
echo 'void f(){}' > conftest.cc |
| 61 |
> |
if test -z "`${CXX} -pto -c conftest.cc 2>&1`"; then |
| 62 |
> |
AC_MSG_RESULT(yes) |
| 63 |
> |
OOPSE_TEMPLATE_FLAGS="-pto" |
| 64 |
> |
else |
| 65 |
> |
AC_MSG_RESULT(no) |
| 66 |
> |
fi |
| 67 |
> |
rm -f conftest* |
| 68 |
> |
AC_MSG_CHECKING([checking whether ${CXX} accepts -LANG:std]) |
| 69 |
> |
echo 'void f(){}' > conftest.cc |
| 70 |
> |
if test -z "`${CXX} -LANG:std -c conftest.cc 2>&1`"; then |
| 71 |
> |
AC_MSG_RESULT(yes) |
| 72 |
> |
|
| 73 |
> |
|
| 74 |
> |
EXTRA_CC_FLAG=${EXTRA_CC_FLAG}" -LANG:std" |
| 75 |
> |
else |
| 76 |
> |
AC_MSG_RESULT(no) |
| 77 |
> |
fi |
| 78 |
> |
fi |
| 79 |
> |
AC_SUBST(OOPSE_TEMPLATE_FLAGS) |
| 80 |
> |
AC_SUBST(EXTRA_CC_FLAG) |
| 81 |
> |
|
| 82 |
> |
dnl Fortran 90 compilation checks are next |
| 83 |
> |
|
| 84 |
> |
AC_PROG_F90([ifort ifc f90 xlf90 pgf90 epcf90 f95 xlf95 lf95 fort g95]) |
| 85 |
> |
dnl Check the flag for Fortran90 preprocessing |
| 86 |
|
ACX_PROG_F90_PREPFLAG |
| 87 |
+ |
dnl Check to see if a flag is required for preprocessing defines |
| 88 |
|
ACX_PROG_F90_PREPDEFFLAG |
| 89 |
+ |
AC_LANG_PUSH(Fortran 90) |
| 90 |
+ |
AC_LANG_PREPROC(Fortran 90) |
| 91 |
+ |
AC_F90_LIBRARY_LDFLAGS |
| 92 |
+ |
dnl How does Fortran mangle function names |
| 93 |
+ |
AC_F90_WRAPPERS |
| 94 |
+ |
AC_SUBST(F90_FUNC) |
| 95 |
+ |
AC_SUBST(F90_FUNC_) |
| 96 |
+ |
dnl Fortran 90 module suffix |
| 97 |
+ |
AC_CHECK_MODSUFFIX |
| 98 |
+ |
dnl Fortran 90 module path specifier |
| 99 |
+ |
AC_CHECK_MODDIRFLAG |
| 100 |
+ |
|
| 101 |
+ |
dnl check for strong optimization options |
| 102 |
+ |
|
| 103 |
+ |
case $debug in |
| 104 |
+ |
1) |
| 105 |
+ |
;; |
| 106 |
+ |
*) |
| 107 |
+ |
ACX_PROG_CC_MAXOPT |
| 108 |
+ |
ACX_PROG_CXX_MAXOPT |
| 109 |
+ |
ACX_PROG_F90_MAXOPT |
| 110 |
+ |
;; |
| 111 |
+ |
esac |
| 112 |
+ |
|
| 113 |
|
AC_PROG_INSTALL |
| 114 |
|
AC_PROG_LN_S |
| 115 |
|
AC_PROG_MAKE_SET |
| 123 |
|
exit 1 |
| 124 |
|
fi |
| 125 |
|
|
| 53 |
– |
AC_LANG_PUSH(Fortran 90) |
| 54 |
– |
AC_LANG_PREPROC(Fortran 90) |
| 55 |
– |
AC_F90_LIBRARY_LDFLAGS |
| 56 |
– |
dnl how Fortran mangles function names |
| 57 |
– |
AC_F90_WRAPPERS |
| 58 |
– |
AC_SUBST(F90_FUNC) |
| 59 |
– |
AC_SUBST(F90_FUNC_) |
| 60 |
– |
|
| 126 |
|
AC_MSG_CHECKING([for mpi-directory]) |
| 127 |
< |
AC_ARG_WITH(mpi_dir, |
| 128 |
< |
[ --with-mpi_dir=MPIDIR give the path for MPI [/usr/local]], |
| 127 |
> |
AC_ARG_WITH(mpi, |
| 128 |
> |
[ --with-mpi=MPIDIR give the path for MPI [/usr/local]], |
| 129 |
|
MPI_DIR="$withval", MPI_DIR="/usr/local") |
| 130 |
|
AC_MSG_RESULT([$MPI_DIR]) |
| 131 |
< |
AC_SUBST([mpi_dir]) |
| 131 |
> |
AC_SUBST([mpi]) |
| 132 |
|
|
| 133 |
|
AC_MSG_CHECKING([for mpi-lib-directory]) |
| 134 |
|
AC_ARG_WITH(mpi_libdir, |
| 138 |
|
AC_SUBST([MPI_LIBDIR]) |
| 139 |
|
|
| 140 |
|
AC_MSG_CHECKING([for mpi-inc-directory]) |
| 141 |
< |
AC_ARG_WITH(mpi_inc, |
| 142 |
< |
[ --with-mpi_inc=dir give the path for MPI-include-files [MPI_DIR/include]], |
| 141 |
> |
AC_ARG_WITH(mpi-inc, |
| 142 |
> |
[ --with-mpi-inc=dir give the path for MPI-include-files [MPI_DIR/include]], |
| 143 |
|
MPI_INC="$withval", MPI_INC="$MPI_DIR/include") |
| 144 |
|
AC_MSG_RESULT([$MPI_INC]) |
| 145 |
|
AC_SUBST([MPI_INC]) |
| 146 |
|
|
| 147 |
+ |
AC_MSG_CHECKING([for mpi.h]) |
| 148 |
+ |
HAVE_MPIDOTH_C="no" |
| 149 |
+ |
echo '#include <mpi.h>' > conftest.cc |
| 150 |
+ |
if test -z "`${CXX} -I${MPI_INC} -c conftest.cc 2>&1`"; then |
| 151 |
+ |
AC_MSG_RESULT(yes) |
| 152 |
+ |
HAVE_MPIDOTH_C="yes" |
| 153 |
+ |
else |
| 154 |
+ |
AC_MSG_RESULT(no! Check MPI include paths) |
| 155 |
+ |
fi |
| 156 |
+ |
rm -f conftest* |
| 157 |
|
|
| 158 |
< |
AC_MSG_CHECKING([for MPI library]) |
| 159 |
< |
MPI_LIB="" |
| 160 |
< |
case "$host" in |
| 161 |
< |
*-ibm-aix*) dnl IBM/SP2 machines |
| 162 |
< |
dnl checking whether to use signal-based MPI |
| 158 |
> |
AC_MSG_CHECKING([whether mpif.h is usable]) |
| 159 |
> |
HAVE_MPIFDOTH_F90="no" |
| 160 |
> |
rm -f conftest* |
| 161 |
> |
cat >conftest.f90 <<EOF |
| 162 |
> |
program main |
| 163 |
> |
include 'mpif.h' |
| 164 |
> |
end |
| 165 |
> |
EOF |
| 166 |
> |
if $F90 -I$MPI_INC -c conftest.f90 > conftest.out 2>&1 ; then |
| 167 |
> |
AC_MSG_RESULT(yes) |
| 168 |
> |
MPI_F90INC="$MPI_INC" |
| 169 |
> |
HAVE_MPIFDOTH_F90="yes" |
| 170 |
> |
else |
| 171 |
> |
if test -s conftest.out ; then cat conftest.out >> config.log ; fi |
| 172 |
> |
AC_MSG_RESULT([no! Check MPI include paths]) |
| 173 |
> |
fi |
| 174 |
> |
rm -f conftest* |
| 175 |
> |
AC_SUBST([MPI_F90INC]) |
| 176 |
|
|
| 177 |
< |
AC_MSG_CHECKING([whether to use signal-based MPI library]) |
| 178 |
< |
AC_MSG_RESULT([$PACX_SIGNAL]) |
| 179 |
< |
if test "x$PACX_SIGNAL" = "xyes" ; then |
| 180 |
< |
if test -f "$MPI_LIBDIR/libmpi.a" ; then |
| 181 |
< |
MPI_LIB="-lmpi" |
| 182 |
< |
elif test -f "$MPI_LIBDIR/libmpi.so" ; then |
| 183 |
< |
MPI_LIB="-lmpi" |
| 184 |
< |
elif test -f "$MPI_LIBDIR/libmpich.a" ; then |
| 185 |
< |
MPI_LIB="-lmpich" |
| 186 |
< |
else |
| 187 |
< |
AC_MSG_ERROR([neither libmpi nor libmpich found; check path for MPI package first...]) |
| 188 |
< |
fi |
| 189 |
< |
else |
| 190 |
< |
if test -f "$MPI_LIBDIR/libmpi_r.a" ; then |
| 191 |
< |
MPI_LIB="-lmpi_r" |
| 192 |
< |
else |
| 193 |
< |
AC_MSG_ERROR([libmpi_r not found; check path for MPI package...]) |
| 194 |
< |
fi |
| 195 |
< |
fi |
| 196 |
< |
AC_MSG_RESULT(found $MPI_LIB) |
| 197 |
< |
;; |
| 198 |
< |
*) dnl All other machines |
| 199 |
< |
if test -f "$MPI_LIBDIR/libmpi.a" ; then |
| 200 |
< |
MPI_LIB="-lmpi" |
| 113 |
< |
elif test -f "$MPI_LIBDIR/libmpi.so" ; then |
| 114 |
< |
MPI_LIB="-lmpi" |
| 115 |
< |
elif test -f "$MPI_LIBDIR/libmpich.a" ; then |
| 116 |
< |
MPI_LIB="-lmpich" |
| 117 |
< |
else |
| 118 |
< |
AC_MSG_ERROR([neither libmpi nor libmpich found; check path for MPI package first...]) |
| 119 |
< |
fi |
| 120 |
< |
AC_MSG_RESULT(found $MPI_LIB) |
| 121 |
< |
;; |
| 122 |
< |
esac |
| 177 |
> |
AC_LANG_PUSH(C) |
| 178 |
> |
ac_save_LDFLAGS=$LDFLAGS |
| 179 |
> |
LDFLAGS="${LDFLAGS} -L${MPI_LIBDIR} " |
| 180 |
> |
|
| 181 |
> |
if test x = x"$MPI_LIB"; then |
| 182 |
> |
AC_CHECK_LIB(mpi, MPI_Init, [MPI_LIB="-lmpi"]) |
| 183 |
> |
fi |
| 184 |
> |
if test x = x"$MPI_LIB"; then |
| 185 |
> |
AC_CHECK_LIB(mpich, MPI_Init, [MPI_LIB="-lmpich"]) |
| 186 |
> |
fi |
| 187 |
> |
$as_unset ac_cv_lib_mpi_MPI_Init |
| 188 |
> |
if test x = x"$MPI_LIB"; then |
| 189 |
> |
AC_CHECK_LIB(mpi, MPI_Init, [MPI_LIB="-lmpi -llam"], [], |
| 190 |
> |
"-llam") |
| 191 |
> |
fi |
| 192 |
> |
|
| 193 |
> |
$as_unset ac_cv_lib_mpi_MPI_Init |
| 194 |
> |
if test x = x"$MPI_LIB"; then |
| 195 |
> |
AC_CHECK_LIB(mpi, MPI_Init, [MPI_LIB="-lmpi -llam -lpthread"], |
| 196 |
> |
[AC_MSG_ERROR([Didn't find liblam, libmpi, or libmpich; check path for MPI package first...])], |
| 197 |
> |
[-llam -lpthread]) |
| 198 |
> |
fi |
| 199 |
> |
|
| 200 |
> |
AC_MSG_RESULT(found $MPI_LIB) |
| 201 |
|
AC_SUBST(MPI_LIB) |
| 202 |
|
|
| 203 |
< |
ACX_MPI |
| 203 |
> |
AC_MSG_CHECKING([for MPI Fortran library]) |
| 204 |
> |
MPI_F90LIB="" |
| 205 |
> |
if test -f "$MPI_LIBDIR/libfmpich.a" ; then |
| 206 |
> |
MPI_F90LIB="-lfmpich" |
| 207 |
> |
elif test -f "$MPI_LIBDIR/liblamf77mpi.a" ; then |
| 208 |
> |
MPI_F90LIB="-llamf77mpi" |
| 209 |
> |
else |
| 210 |
> |
# nothing special found, we'll assume that the C library is all we need |
| 211 |
> |
MPI_F90LIB=" " |
| 212 |
> |
fi |
| 213 |
> |
AC_MSG_RESULT([found $MPI_F90LIB]) |
| 214 |
> |
AC_SUBST(MPI_F90LIB) |
| 215 |
|
|
| 216 |
+ |
dnl CHECK_MPI |
| 217 |
+ |
|
| 218 |
+ |
dnl I don't think this works right now: |
| 219 |
+ |
dnl ACX_MPI |
| 220 |
+ |
|
| 221 |
|
AM_PATH_SPRNG |
| 222 |
|
CHECK_MKL |
| 129 |
– |
AC_CHECK_MPI_F90MOD |
| 223 |
|
|
| 224 |
+ |
|
| 225 |
|
AC_EXEEXT |
| 226 |
|
AC_OBJEXT |
| 227 |
|
OBJEXT=".$OBJEXT" |
| 247 |
|
MKINSTALLDIRS=`pwd`/ac-tools/"shtool mkdir -p -f" |
| 248 |
|
|
| 249 |
|
dnl **** Final list of subdirs |
| 250 |
< |
SUBDIRS="libBASS libmdtools src forceFields samples utils utils/sysbuilder" |
| 250 |
> |
SUBDIRS="libBASS libmdtools src forceFields samples utils utils/sysbuilder staticProps third-party" |
| 251 |
|
|
| 252 |
|
dnl **** Define CFLAGS etc empty to prevent configure from setting them |
| 253 |
|
CFLAGS=${CFLAGS-""} |
| 256 |
|
FFLAGS=${FFLAGS-""} |
| 257 |
|
F90FLAGS=${F90FLAGS-""} |
| 258 |
|
LDFLAGS=${LDFLAGS-""} |
| 165 |
– |
OPTIMIZE=${OPTIMIZE-"-O"} |
| 259 |
|
DEBUG=${DEBUG-"-g"} |
| 260 |
|
|
| 261 |
|
case $debug in |
| 262 |
< |
true) |
| 170 |
< |
CFLAGS="$DEBUG $CFLAGS" |
| 171 |
< |
CXXFLAGS="$DEBUG $CXXFLAGS" |
| 262 |
> |
1) |
| 263 |
|
FFLAGS="$DEBUG $FFLAGS" |
| 264 |
|
F90FLAGS="$DEBUG $F90FLAGS" |
| 265 |
|
;; |
| 266 |
|
*) |
| 176 |
– |
CFLAGS="$OPTIMIZE $CFLAGS" |
| 177 |
– |
CXXFLAGS="$OPTIMIZE $CXXFLAGS" |
| 178 |
– |
FFLAGS="$OPTIMIZE $FFLAGS" |
| 179 |
– |
F90FLAGS="$OPTIMIZE $F90FLAGS" |
| 267 |
|
;; |
| 268 |
|
esac |
| 269 |
|
|
| 287 |
|
AC_CONFIG_FILES([Makefile |
| 288 |
|
libBASS/Makefile libmdtools/Makefile src/Makefile utils/Makefile |
| 289 |
|
utils/sysbuilder/Makefile forceFields/Makefile samples/Makefile |
| 290 |
+ |
staticProps/Makefile |
| 291 |
+ |
third-party/Makefile |
| 292 |
|
samples/alkane/Makefile samples/argon/Makefile |
| 293 |
|
samples/beadLipid/Makefile samples/lipid/Makefile |
| 294 |
|
samples/metals/Makefile samples/water/Makefile |
