11 |
|
|
12 |
|
AC_PREFIX_DEFAULT("/usr/local") |
13 |
|
|
14 |
– |
# what should I build? |
15 |
– |
|
16 |
– |
AC_ARG_ENABLE(debug, AC_HELP_STRING([--enable-debug], [Compile OOPSE in debug mode]), [DEBUG=1]) |
17 |
– |
|
14 |
|
# set program name |
15 |
|
PROGNAME="oopse" |
16 |
|
AC_SUBST(PROGNAME) |
17 |
|
|
18 |
+ |
# there are two ways to do debugging. One with the --enable-debug flag |
19 |
+ |
# and one using the DEBUG environment variable |
20 |
+ |
|
21 |
+ |
debug=0 |
22 |
+ |
AC_ARG_ENABLE(debug, AC_HELP_STRING([--enable-debug], [Compile OOPSE in debug mode]), [debug=1]) |
23 |
|
if test "${DEBUG}"; then |
24 |
< |
AC_DEFINE(DEBUG, 1, [Code compiled in debug mode]) |
24 |
> |
AC_DEFINE(debug, 1, [Code compiled in debug mode]) |
25 |
|
msg="$msg, debug mode" |
26 |
|
fi |
27 |
< |
AC_SUBST(DEBUG) |
27 |
> |
AC_SUBST(debug) |
28 |
|
|
29 |
|
# who am i |
30 |
|
AC_CANONICAL_HOST |
31 |
|
|
32 |
< |
dnl Checks for programs. |
32 |
> |
dnl Checks for C compiler |
33 |
|
AC_PROG_CC([icc xlc gcc cc]) |
34 |
< |
ACX_PROG_CC_MAXOPT |
35 |
< |
AC_PROG_CXX([icpc icc xlC g++ c++]) |
36 |
< |
ACX_PROG_CXX_MAXOPT |
34 |
> |
|
35 |
> |
dnl Checks for C++ compiler |
36 |
> |
AC_PROG_CXX([icpc icc xlC CC g++ c++]) |
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([ifc f90 xlf90 pgf90 epcf90 f95 xlf95 lf95 fort g95]) |
85 |
< |
ACX_PROG_F90_MAXOPT |
86 |
< |
ACX_PROG_F90_PREPFLAG |
85 |
> |
dnl Check the flag for Fortran90 preprocessing |
86 |
> |
dnl 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 $debug in |
104 |
+ |
1) |
105 |
+ |
;; |
106 |
+ |
*) |
107 |
+ |
ACX_PROG_CC_MAXOPT |
108 |
+ |
ACX_PROG_CXX_MAXOPT |
109 |
+ |
ACX_PROG_F90_MAXOPT |
110 |
+ |
;; |
111 |
+ |
esac |
112 |
+ |
|
113 |
|
AC_PROG_INSTALL |
114 |
|
AC_PROG_LN_S |
115 |
|
AC_PROG_MAKE_SET |
123 |
|
exit 1 |
124 |
|
fi |
125 |
|
|
53 |
– |
AC_LANG_PUSH(Fortran 90) |
54 |
– |
AC_LANG_PREPROC(Fortran 90) |
55 |
– |
AC_F90_LIBRARY_LDFLAGS |
56 |
– |
dnl how Fortran mangles function names |
57 |
– |
AC_F90_WRAPPERS |
58 |
– |
AC_SUBST(F90_FUNC) |
59 |
– |
AC_SUBST(F90_FUNC_) |
60 |
– |
|
126 |
|
AC_MSG_CHECKING([for mpi-directory]) |
127 |
< |
AC_ARG_WITH(MPI_DIR, |
128 |
< |
[ --with-mpi-dir=MPIDIR give the path for MPI [/usr/local]], |
127 |
> |
AC_ARG_WITH(mpi_dir, |
128 |
> |
[ --with-mpi_dir=MPIDIR give the path for MPI [/usr/local]], |
129 |
|
MPI_DIR="$withval", MPI_DIR="/usr/local") |
130 |
|
AC_MSG_RESULT([$MPI_DIR]) |
131 |
< |
AC_SUBST([MPI_DIR]) |
131 |
> |
AC_SUBST([mpi_dir]) |
132 |
|
|
133 |
|
AC_MSG_CHECKING([for mpi-lib-directory]) |
134 |
< |
AC_ARG_WITH(MPI_LIBDIR, |
135 |
< |
[ --with-mpi-lib-dir=dir give the path for MPI-libraries [MPI_DIR/lib]], |
134 |
> |
AC_ARG_WITH(mpi_libdir, |
135 |
> |
[ --with-mpi-libdir=dir give the path for MPI-libraries [MPI_DIR/lib]], |
136 |
|
MPI_LIBDIR="$withval", MPI_LIBDIR="$MPI_DIR/lib") |
137 |
|
AC_MSG_RESULT([$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=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]) |
173 |
|
AC_MSG_RESULT(found $MPI_LIB) |
174 |
|
;; |
175 |
|
*) dnl All other machines |
176 |
< |
if test -f "$MPI_LIBDIR/libmpi.a" ; then |
177 |
< |
MPI_LIB="-lmpi" |
176 |
> |
if test -f "$MPI_LIBDIR/libmpich.a" ; then |
177 |
> |
MPI_LIB="-lmpich" |
178 |
|
elif test -f "$MPI_LIBDIR/libmpi.so" ; then |
179 |
|
MPI_LIB="-lmpi" |
180 |
< |
elif test -f "$MPI_LIBDIR/libmpich.a" ; then |
181 |
< |
MPI_LIB="-lmpich" |
180 |
> |
elif test -f "$MPI_LIBDIR/libmpi.a" ; then |
181 |
> |
MPI_LIB="-lmpi" |
182 |
|
else |
183 |
|
AC_MSG_ERROR([neither libmpi nor libmpich found; check path for MPI package first...]) |
184 |
|
fi |
189 |
|
|
190 |
|
ACX_MPI |
191 |
|
|
192 |
+ |
AC_CHECK_MPI_F90MOD |
193 |
+ |
|
194 |
+ |
if test "$HAVE_MPI_MOD" = 1; then |
195 |
+ |
AC_DEFINE(MPI_MOD, 1, [have mpi module]) |
196 |
+ |
else |
197 |
+ |
AC_LANG([Fortran 90]) |
198 |
+ |
AC_CHECK_HEADERS(mpif.h) |
199 |
+ |
AC_LANG_RESTORE() |
200 |
+ |
AC_DEFINE(MPI_H, 1, [have mpi Fortran header file]) |
201 |
+ |
fi |
202 |
+ |
|
203 |
|
AM_PATH_SPRNG |
204 |
|
CHECK_MKL |
129 |
– |
AC_CHECK_MPI_F90MOD |
205 |
|
|
206 |
+ |
|
207 |
|
AC_EXEEXT |
208 |
|
AC_OBJEXT |
209 |
|
OBJEXT=".$OBJEXT" |
229 |
|
MKINSTALLDIRS=`pwd`/ac-tools/"shtool mkdir -p -f" |
230 |
|
|
231 |
|
dnl **** Final list of subdirs |
232 |
< |
SUBDIRS="libBASS libmdtools src forceFields samples utils utils/sysbuilder" |
232 |
> |
SUBDIRS="libBASS libmdtools src forceFields samples utils utils/sysbuilder staticProps third-party" |
233 |
|
|
234 |
|
dnl **** Define CFLAGS etc empty to prevent configure from setting them |
235 |
< |
#CFLAGS=${CFLAGS-""} |
236 |
< |
#CXXFLAGS=${CXXFLAGS-""} |
237 |
< |
#CPPFLAGS=${CPPFLAGS-""} |
238 |
< |
#FFLAGS=${FFLAGS-""} |
239 |
< |
#LDFLAGS=${LDFLAGS-""} |
240 |
< |
#OPTIMIZE=${OPTIMIZE-"-O"} |
241 |
< |
#DEBUG=${DEBUG-"-g"} |
235 |
> |
CFLAGS=${CFLAGS-""} |
236 |
> |
CXXFLAGS=${CXXFLAGS-""} |
237 |
> |
CPPFLAGS=${CPPFLAGS-""} |
238 |
> |
FFLAGS=${FFLAGS-""} |
239 |
> |
F90FLAGS=${F90FLAGS-""} |
240 |
> |
LDFLAGS=${LDFLAGS-""} |
241 |
> |
DEBUG=${DEBUG-"-g"} |
242 |
|
|
243 |
|
case $debug in |
244 |
< |
true) |
169 |
< |
CFLAGS="$DEBUG $CFLAGS" |
170 |
< |
CXXFLAGS="$DEBUG $CXXFLAGS" |
244 |
> |
1) |
245 |
|
FFLAGS="$DEBUG $FFLAGS" |
246 |
|
F90FLAGS="$DEBUG $F90FLAGS" |
247 |
|
;; |
248 |
|
*) |
175 |
– |
CFLAGS="$OPTIMIZE $CFLAGS" |
176 |
– |
CXXFLAGS="$OPTIMIZE $CXXFLAGS" |
177 |
– |
FFLAGS="$OPTIMIZE $FFLAGS" |
178 |
– |
F90FLAGS="$OPTIMIZE $F90FLAGS" |
249 |
|
;; |
250 |
|
esac |
251 |
|
|
269 |
|
AC_CONFIG_FILES([Makefile |
270 |
|
libBASS/Makefile libmdtools/Makefile src/Makefile utils/Makefile |
271 |
|
utils/sysbuilder/Makefile forceFields/Makefile samples/Makefile |
272 |
+ |
staticProps/Makefile |
273 |
+ |
third-party/Makefile |
274 |
|
samples/alkane/Makefile samples/argon/Makefile |
275 |
|
samples/beadLipid/Makefile samples/lipid/Makefile |
276 |
|
samples/metals/Makefile samples/water/Makefile |