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=${CFLAGS-""} |
254 |
< |
#CXXFLAGS=${CXXFLAGS-""} |
255 |
< |
#CPPFLAGS=${CPPFLAGS-""} |
256 |
< |
#FFLAGS=${FFLAGS-""} |
257 |
< |
#LDFLAGS=${LDFLAGS-""} |
258 |
< |
#OPTIMIZE=${OPTIMIZE-"-O"} |
259 |
< |
#DEBUG=${DEBUG-"-g"} |
253 |
> |
CFLAGS=${CFLAGS-""} |
254 |
> |
CXXFLAGS=${CXXFLAGS-""} |
255 |
> |
CPPFLAGS=${CPPFLAGS-""} |
256 |
> |
FFLAGS=${FFLAGS-""} |
257 |
> |
F90FLAGS=${F90FLAGS-""} |
258 |
> |
LDFLAGS=${LDFLAGS-""} |
259 |
> |
DEBUG=${DEBUG-"-g"} |
260 |
|
|
261 |
|
case $debug in |
262 |
< |
true) |
169 |
< |
CFLAGS="$DEBUG $CFLAGS" |
170 |
< |
CXXFLAGS="$DEBUG $CXXFLAGS" |
262 |
> |
1) |
263 |
|
FFLAGS="$DEBUG $FFLAGS" |
264 |
|
F90FLAGS="$DEBUG $F90FLAGS" |
265 |
|
;; |
266 |
|
*) |
175 |
– |
CFLAGS="$OPTIMIZE $CFLAGS" |
176 |
– |
CXXFLAGS="$OPTIMIZE $CXXFLAGS" |
177 |
– |
FFLAGS="$OPTIMIZE $FFLAGS" |
178 |
– |
F90FLAGS="$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 |