1 |
|
dnl **** Process this file with autoconf to produce a configure script. |
2 |
|
|
3 |
< |
AC_INIT(src/oopse.cpp) |
3 |
> |
AC_INIT(OOPSE, 1.0, gezelter@nd.edu, oopse) |
4 |
|
AC_CONFIG_AUX_DIR(ac-tools) |
5 |
|
|
6 |
< |
AC_PREFIX_DEFAULT("/usr/local") |
7 |
< |
|
6 |
> |
builtin(include, ac-tools/fortran90.m4) |
7 |
|
builtin(include, ac-tools/aclocal.m4) |
8 |
|
|
10 |
– |
AC_PROG_RANLIB |
11 |
– |
AC_PROG_LN_S |
12 |
– |
AC_PROG_YACC |
13 |
– |
AC_PROG_LEX |
9 |
|
|
10 |
< |
AC_SUBST(EXEEXT) |
16 |
< |
AC_SUBST(OBJEXT) |
17 |
< |
AC_SUBST(BATEXT) |
10 |
> |
AC_CONFIG_SRCDIR([src/oopse.cpp]) |
11 |
|
|
12 |
< |
AC_SUBST(MKINSTALLDIRS) |
12 |
> |
AC_PREFIX_DEFAULT("/usr/local") |
13 |
|
|
14 |
< |
AC_SUBST(OOPSE) |
15 |
< |
AC_SUBST(OOPSE_HOME) |
16 |
< |
AC_SUBST(sprng_libdir) |
24 |
< |
AC_SUBST(mpich_libdir) |
25 |
< |
AC_SUBST(sprng_include) |
26 |
< |
AC_SUBST(mpich_include) |
27 |
< |
AC_SUBST(mpi_f90_mods) |
28 |
< |
AC_SUBST(SUBDIRS) |
14 |
> |
# set program name |
15 |
> |
PROGNAME="oopse" |
16 |
> |
AC_SUBST(PROGNAME) |
17 |
|
|
18 |
< |
OOPSE=oopse |
18 |
> |
# there are two ways to do debugging. One with the --enable-debug flag |
19 |
> |
# and one using the DEBUG environment variable |
20 |
|
|
21 |
< |
dnl **** define home dir of oopse |
22 |
< |
if test "x${prefix}" = "xNONE" |
23 |
< |
then |
24 |
< |
OOPSE_HOME=${ac_default_prefix}/oopse |
25 |
< |
else |
37 |
< |
OOPSE_HOME=${prefix}/oopse |
21 |
> |
debug=0 |
22 |
> |
AC_ARG_ENABLE(debug, AC_HELP_STRING([--enable-debug], [Compile OOPSE in debug mode]), [debug=1]) |
23 |
> |
if test "${DEBUG}"; then |
24 |
> |
AC_DEFINE(debug, 1, [Code compiled in debug mode]) |
25 |
> |
msg="$msg, debug mode" |
26 |
|
fi |
27 |
< |
AC_ARG_ENABLE(oopse-home, |
40 |
< |
[ --enable-oopse-home=DIR define oopse home dir [PREFIX/oopse]], |
41 |
< |
[OOPSE_HOME="${enableval}"]) |
27 |
> |
AC_SUBST(debug) |
28 |
|
|
29 |
< |
dnl **** define C compiler |
30 |
< |
CC=${CC-icc} |
45 |
< |
AC_ARG_WITH(cc, |
46 |
< |
[ --with-cc=PROG use PROG as C compiler [${CC-icc}]], |
47 |
< |
[CC="${withval}"]) |
48 |
< |
AC_PROG_CC([icc gcc cc]) |
29 |
> |
# who am i |
30 |
> |
AC_CANONICAL_HOST |
31 |
|
|
32 |
< |
dnl **** define C compiler |
33 |
< |
CXX=${CXX-icc} |
34 |
< |
AC_ARG_WITH(cxx, |
35 |
< |
[ --with-cxx=PROG use PROG as C++ compiler [${CXX-icc}]], |
36 |
< |
[CXX="${withval}"]) |
37 |
< |
AC_PROG_CXX([icc g++ c++]) |
32 |
> |
dnl Checks for programs. |
33 |
> |
AC_PROG_CC([icc xlc gcc cc]) |
34 |
> |
AC_PROG_CXX([icpc icc xlC CC g++ c++]) |
35 |
> |
AC_PROG_F90([ifc f90 xlf90 pgf90 epcf90 f95 xlf95 lf95 fort g95]) |
36 |
> |
ACX_PROG_F90_PREPFLAG |
37 |
> |
ACX_PROG_F90_PREPDEFFLAG |
38 |
|
|
39 |
< |
dnl **** define Fortran compiler |
40 |
< |
F77=${F77-ifc} |
41 |
< |
AC_ARG_WITH(f77, |
42 |
< |
[ --with-f77=PROG use PROG as Fortran compiler [${F77-ifc}]], |
43 |
< |
[F77="${withval}"]) |
44 |
< |
AC_PROG_F77([ifc f90]) |
39 |
> |
case $debug in |
40 |
> |
1) |
41 |
> |
;; |
42 |
> |
*) |
43 |
> |
ACX_PROG_CC_MAXOPT |
44 |
> |
ACX_PROG_CXX_MAXOPT |
45 |
> |
ACX_PROG_F90_MAXOPT |
46 |
> |
;; |
47 |
> |
esac |
48 |
|
|
49 |
< |
dnl **** check if user wants to compile with debugging support |
50 |
< |
AC_ARG_ENABLE(debug, |
51 |
< |
[ --enable-debug turn on debugging [no]], |
52 |
< |
[case "${enableval}" in |
53 |
< |
yes) debug=true ;; |
54 |
< |
no) debug=false ;; |
55 |
< |
*) AC_MSG_ERROR(bad value ${enableval} for --enable-debug) ;; |
56 |
< |
esac],[debug=false]) |
49 |
> |
AC_PROG_INSTALL |
50 |
> |
AC_PROG_LN_S |
51 |
> |
AC_PROG_MAKE_SET |
52 |
> |
AC_PROG_RANLIB |
53 |
> |
AC_PROG_YACC |
54 |
> |
AC_PROG_LEX |
55 |
> |
AC_CHECK_PROG(AR, ar, ar, NONE) |
56 |
> |
if test "$AR" = "NONE"; then |
57 |
> |
AC_MSG_ERROR(--> Can't find \`ar'!) |
58 |
> |
AC_CACHE_SAVE |
59 |
> |
exit 1 |
60 |
> |
fi |
61 |
|
|
62 |
+ |
AC_LANG_PUSH(Fortran 90) |
63 |
+ |
AC_LANG_PREPROC(Fortran 90) |
64 |
+ |
AC_F90_LIBRARY_LDFLAGS |
65 |
+ |
dnl how Fortran mangles function names |
66 |
+ |
AC_F90_WRAPPERS |
67 |
+ |
AC_SUBST(F90_FUNC) |
68 |
+ |
AC_SUBST(F90_FUNC_) |
69 |
+ |
dnl module stuff |
70 |
+ |
AC_CHECK_MODSUFFIX |
71 |
+ |
AC_CHECK_MODDIRFLAG |
72 |
|
|
73 |
< |
dnl **** Define CFLAGS etc empty to prevent configure from setting them |
74 |
< |
CFLAGS=${CFLAGS-""} |
75 |
< |
FFLAGS=${FFLAGS-""} |
76 |
< |
LDFLAGS=${LDFLAGS-""} |
77 |
< |
OPTIMIZE=${OPTIMIZE-""} |
78 |
< |
DEBUG=${DEBUG-""} |
73 |
> |
AC_MSG_CHECKING([for mpi-directory]) |
74 |
> |
AC_ARG_WITH(mpi_dir, |
75 |
> |
[ --with-mpi_dir=MPIDIR give the path for MPI [/usr/local]], |
76 |
> |
MPI_DIR="$withval", MPI_DIR="/usr/local") |
77 |
> |
AC_MSG_RESULT([$MPI_DIR]) |
78 |
> |
AC_SUBST([mpi_dir]) |
79 |
|
|
80 |
+ |
AC_MSG_CHECKING([for mpi-lib-directory]) |
81 |
+ |
AC_ARG_WITH(mpi_libdir, |
82 |
+ |
[ --with-mpi-libdir=dir give the path for MPI-libraries [MPI_DIR/lib]], |
83 |
+ |
MPI_LIBDIR="$withval", MPI_LIBDIR="$MPI_DIR/lib") |
84 |
+ |
AC_MSG_RESULT([$MPI_LIBDIR]) |
85 |
+ |
AC_SUBST([MPI_LIBDIR]) |
86 |
|
|
87 |
< |
dnl **** Check for host type |
88 |
< |
AC_CANONICAL_HOST |
87 |
> |
AC_MSG_CHECKING([for mpi-inc-directory]) |
88 |
> |
AC_ARG_WITH(mpi_inc, |
89 |
> |
[ --with-mpi_inc=dir give the path for MPI-include-files [MPI_DIR/include]], |
90 |
> |
MPI_INC="$withval", MPI_INC="$MPI_DIR/include") |
91 |
> |
AC_MSG_RESULT([$MPI_INC]) |
92 |
> |
AC_SUBST([MPI_INC]) |
93 |
|
|
94 |
|
|
95 |
< |
if test "x${CFLAGS}" = "x" |
96 |
< |
then |
97 |
< |
if test "x${GCC}" = "xyes" |
98 |
< |
then |
99 |
< |
dnl **** default settings for gcc |
91 |
< |
DEBUG="-g -O2" |
92 |
< |
OPTIMIZE="-O2" |
93 |
< |
CFLAGS="-fno-common -Wall -pedantic -Wpointer-arith -Wnested-externs" |
95 |
> |
AC_MSG_CHECKING([for MPI library]) |
96 |
> |
MPI_LIB="" |
97 |
> |
case "$host" in |
98 |
> |
*-ibm-aix*) dnl IBM/SP2 machines |
99 |
> |
dnl checking whether to use signal-based MPI |
100 |
|
|
101 |
< |
dnl **** check for strength-reduce bug |
102 |
< |
ACX_GCC_STRENGTH_REDUCE(CFLAGS="$CFLAGS -fno-strength-reduce") |
101 |
> |
AC_MSG_CHECKING([whether to use signal-based MPI library]) |
102 |
> |
AC_MSG_RESULT([$PACX_SIGNAL]) |
103 |
> |
if test "x$PACX_SIGNAL" = "xyes" ; then |
104 |
> |
if test -f "$MPI_LIBDIR/libmpi.a" ; then |
105 |
> |
MPI_LIB="-lmpi" |
106 |
> |
elif test -f "$MPI_LIBDIR/libmpi.so" ; then |
107 |
> |
MPI_LIB="-lmpi" |
108 |
> |
elif test -f "$MPI_LIBDIR/libmpich.a" ; then |
109 |
> |
MPI_LIB="-lmpich" |
110 |
> |
else |
111 |
> |
AC_MSG_ERROR([neither libmpi nor libmpich found; check path for MPI package first...]) |
112 |
> |
fi |
113 |
> |
else |
114 |
> |
if test -f "$MPI_LIBDIR/libmpi_r.a" ; then |
115 |
> |
MPI_LIB="-lmpi_r" |
116 |
> |
else |
117 |
> |
AC_MSG_ERROR([libmpi_r not found; check path for MPI package...]) |
118 |
> |
fi |
119 |
> |
fi |
120 |
> |
AC_MSG_RESULT(found $MPI_LIB) |
121 |
> |
;; |
122 |
> |
*) dnl All other machines |
123 |
> |
if test -f "$MPI_LIBDIR/libmpi.a" ; then |
124 |
> |
MPI_LIB="-lmpi" |
125 |
> |
elif test -f "$MPI_LIBDIR/libmpi.so" ; then |
126 |
> |
MPI_LIB="-lmpi" |
127 |
> |
elif test -f "$MPI_LIBDIR/libmpich.a" ; then |
128 |
> |
MPI_LIB="-lmpich" |
129 |
> |
else |
130 |
> |
AC_MSG_ERROR([neither libmpi nor libmpich found; check path for MPI package first...]) |
131 |
> |
fi |
132 |
> |
AC_MSG_RESULT(found $MPI_LIB) |
133 |
> |
;; |
134 |
> |
esac |
135 |
> |
AC_SUBST(MPI_LIB) |
136 |
|
|
137 |
< |
dnl **** some arch-specific optimizations/settings for gcc |
99 |
< |
case "${host}" in |
100 |
< |
i486-*) CPU_FLAGS="-m486";; |
101 |
< |
i586-*) ACX_CHECK_CC_FLAGS(-mcpu=pentium,cpu_pentium, |
102 |
< |
[CPU_FLAGS=-mcpu=pentium], |
103 |
< |
[ACX_CHECK_CC_FLAGS(-mpentium,pentium, |
104 |
< |
[CPU_FLAGS=-mpentium], [CPU_FLAGS=-m486])]) |
105 |
< |
;; |
106 |
< |
i686-*) ACX_CHECK_CC_FLAGS(-mcpu=pentiumpro,cpu_pentiumpro, |
107 |
< |
[CPU_FLAGS=-mcpu=pentiumpro], |
108 |
< |
[ACX_CHECK_CC_FLAGS(-mpentiumpro,pentiumpro, |
109 |
< |
[CPU_FLAGS=-mpentiumpro], [CPU_FLAGS=-m486])]) |
110 |
< |
;; |
111 |
< |
esac |
137 |
> |
ACX_MPI |
138 |
|
|
139 |
< |
CFLAGS="$CPU_FLAGS $CFLAGS" |
140 |
< |
else |
115 |
< |
case "${host}" in |
116 |
< |
alpha*-dec-osf4.*) |
117 |
< |
CFLAGS="-std1 -w0" |
118 |
< |
OPTIMIZE="-O2" |
119 |
< |
DEBUG="-g3 -O2" |
120 |
< |
;; |
121 |
< |
hppa*-hp-hpux*) |
122 |
< |
CFLAGS="-Aa -D_HPUX_SOURCE" |
123 |
< |
OPTIMIZE="-O" |
124 |
< |
DEBUG="-g -O" |
125 |
< |
;; |
126 |
< |
mips-sgi-irix6.[[4-9]]*) |
127 |
< |
CFLAGS="-w" |
128 |
< |
OPTIMIZE="-O2 -OPT:Olimit=0" |
129 |
< |
DEBUG="-g3 -O2 -OPT:Olimit=0" |
130 |
< |
;; |
131 |
< |
mips-sgi-irix*) |
132 |
< |
CFLAGS="-fullwarn -woff 835" |
133 |
< |
OPTIMIZE="-O2 -Olimit 3500" |
134 |
< |
;; |
135 |
< |
rs6000-ibm-aix*) |
136 |
< |
CFLAGS="-D_ALL_SOURCE" |
137 |
< |
OPTIMIZE="-O2" |
138 |
< |
DEBUG="-g -O2" |
139 |
< |
;; |
140 |
< |
*) |
141 |
< |
CFLAGS="" |
142 |
< |
OPTIMIZE="-O" |
143 |
< |
DEBUG="-g" |
144 |
< |
;; |
145 |
< |
esac |
146 |
< |
fi |
147 |
< |
fi |
139 |
> |
AM_PATH_SPRNG |
140 |
> |
CHECK_MKL |
141 |
|
|
142 |
< |
case $debug in |
150 |
< |
true) CFLAGS="$DEBUG $CFLAGS";; |
151 |
< |
*) CFLAGS="$OPTIMIZE $CFLAGS";; |
152 |
< |
esac |
142 |
> |
AC_CHECK_MPI_F90MOD |
143 |
|
|
154 |
– |
dnl **** .exe/.obj file extensions |
144 |
|
AC_EXEEXT |
145 |
|
AC_OBJEXT |
157 |
– |
|
146 |
|
OBJEXT=".$OBJEXT" |
147 |
|
|
148 |
< |
AC_PROG_MAKE_SET |
148 |
> |
OOPSE=oopse |
149 |
|
|
150 |
< |
dnl **** Checks for programs. |
151 |
< |
AC_CHECK_PROG(AR, ar, ar, NONE) |
152 |
< |
if test "$AR" = "NONE"; then |
153 |
< |
AC_MSG_ERROR(--> Can't find \`ar'!) |
166 |
< |
AC_CACHE_SAVE |
167 |
< |
exit 1 |
168 |
< |
fi |
169 |
< |
|
170 |
< |
AC_F77_LIBRARY_LDFLAGS |
171 |
< |
|
172 |
< |
case $F77 in |
173 |
< |
ifc) fortran_machine_defs='Linux_ifc_machdep$(O)' flibs_extra='-lPEPCF90' ;; |
174 |
< |
*) echo $F77; AC_MSG_ERROR([currently only ifc is supported as the fortran compiler. See README for details]) ;; |
175 |
< |
esac |
176 |
< |
AC_SUBST([fortran_machine_defs]) |
177 |
< |
AC_SUBST([flibs_extra]) |
178 |
< |
|
179 |
< |
AC_ARG_WITH(mpi_f90_mods, |
180 |
< |
[ --with-mpi_f90_mods=<dir> specify the location of the MPI F90 |
181 |
< |
modules (default is |
182 |
< |
/usr/local/include/f90choice], |
183 |
< |
[mpi_f90_mods="${withval}"], |
184 |
< |
[mpi_f90_mods="/usr/local/include/f90choice"] ) |
185 |
< |
AC_SUBST(mpi_f90_mods) |
186 |
< |
if test -r $mpi_f90_mods/MPI.mod; then |
187 |
< |
AC_DEFINE(USE_MPI_F90_MODS, 1, [define whether we have the MPI f90 modules]) |
150 |
> |
dnl **** define home dir of oopse |
151 |
> |
if test "x${prefix}" = "xNONE" |
152 |
> |
then |
153 |
> |
OOPSE_HOME=${ac_default_prefix}/oopse |
154 |
|
else |
155 |
< |
AC_MSG_ERROR(--> Can't find MPI f90 modules!) |
190 |
< |
AC_CACHE_SAVE |
191 |
< |
exit 1 |
155 |
> |
OOPSE_HOME=${prefix}/oopse |
156 |
|
fi |
157 |
+ |
AC_ARG_ENABLE(oopse-home, |
158 |
+ |
[ --enable-oopse-home=DIR define oopse home dir [PREFIX/oopse]], |
159 |
+ |
[OOPSE_HOME="${enableval}"]) |
160 |
|
|
194 |
– |
AC_ARG_WITH(sprng_include, |
195 |
– |
[ --with-sprng_include=<include dir> specify the location of the sprng |
196 |
– |
headers (default is |
197 |
– |
/usr/local/include/sprng)], |
198 |
– |
[sprng_include="$withval"], |
199 |
– |
[sprng_include="/usr/local/include/sprng"] ) |
200 |
– |
AC_SUBST(sprng_include) |
201 |
– |
AC_CHECK_HEADERS([$sprng_include/sprng.h], |
202 |
– |
AC_DEFINE(USE_SPRNG, 1, [define whether we have the sprng libraries]), |
203 |
– |
AC_MSG_ERROR(sprng header files not found.)) |
204 |
– |
|
205 |
– |
AC_ARG_WITH(sprng_libdir, |
206 |
– |
[ --with-sprng_libdir=<library dir> specify the location of the sprng |
207 |
– |
libraries (default is |
208 |
– |
/usr/local/lib)], |
209 |
– |
[sprng_libdir="$withval"], |
210 |
– |
[sprng_libdir="/usr/local/lib"] ) |
211 |
– |
AC_SUBST(sprng_libdir) |
212 |
– |
AC_CHECK_FILE([$sprng_libdir/libsprng.a],, |
213 |
– |
AC_MSG_ERROR(libsprng.a not found.)) |
214 |
– |
|
215 |
– |
AC_ARG_WITH(mpich_include, |
216 |
– |
[ --with-mpich_include=<include dir> specify the location of the mpich |
217 |
– |
headers (default is |
218 |
– |
/usr/local/include)], |
219 |
– |
[mpich_include="$withval"], |
220 |
– |
[mpich_include="/usr/local/include"] ) |
221 |
– |
AC_SUBST(mpich_include) |
222 |
– |
AC_CHECK_HEADERS([$mpich_include/mpi.h], |
223 |
– |
AC_DEFINE(HAVE_MPICH, 1, [define whether we have the mpich libraries]), |
224 |
– |
AC_MSG_ERROR(mpich header files not found.)) |
225 |
– |
|
226 |
– |
AC_ARG_WITH(mpich_libdir, |
227 |
– |
[ --with-mpich_libdir=<library dir> specify the location of the mpich |
228 |
– |
libraries (default is /usr/local/lib)], |
229 |
– |
[mpich_libdir="$withval"], |
230 |
– |
[mpich_libdir="/usr/local/lib"] ) |
231 |
– |
AC_SUBST(mpich_libdir) |
232 |
– |
AC_CHECK_FILE([$mpich_libdir/libmpich.a],, |
233 |
– |
AC_MSG_ERROR(libmpi.a not found.)) |
234 |
– |
|
235 |
– |
|
236 |
– |
AC_PROG_INSTALL |
161 |
|
case "x$INSTALL" in |
162 |
|
x/*) ;; |
163 |
|
*) INSTALL=`pwd`/ac-tools/"shtool install -c" ; |
166 |
|
MKINSTALLDIRS=`pwd`/ac-tools/"shtool mkdir -p -f" |
167 |
|
|
168 |
|
dnl **** Final list of subdirs |
169 |
< |
SUBDIRS="libBASS libmdtools src forceFields samples" |
169 |
> |
SUBDIRS="libBASS libmdtools src forceFields samples utils utils/sysbuilder staticProps" |
170 |
|
|
171 |
< |
dnl **** Create Make.conf |
172 |
< |
AC_OUTPUT(Make.conf:ac-tools/Make.conf.in) |
171 |
> |
dnl **** Define CFLAGS etc empty to prevent configure from setting them |
172 |
> |
CFLAGS=${CFLAGS-""} |
173 |
> |
CXXFLAGS=${CXXFLAGS-""} |
174 |
> |
CPPFLAGS=${CPPFLAGS-""} |
175 |
> |
FFLAGS=${FFLAGS-""} |
176 |
> |
F90FLAGS=${F90FLAGS-""} |
177 |
> |
LDFLAGS=${LDFLAGS-""} |
178 |
> |
DEBUG=${DEBUG-"-g"} |
179 |
> |
|
180 |
> |
case $debug in |
181 |
> |
1) |
182 |
> |
FFLAGS="$DEBUG $FFLAGS" |
183 |
> |
F90FLAGS="$DEBUG $F90FLAGS" |
184 |
> |
;; |
185 |
> |
*) |
186 |
> |
;; |
187 |
> |
esac |
188 |
> |
|
189 |
> |
|
190 |
> |
AC_SUBST(EXEEXT) |
191 |
> |
AC_SUBST(OBJEXT) |
192 |
> |
AC_SUBST(BATEXT) |
193 |
> |
AC_SUBST(MKINSTALLDIRS) |
194 |
> |
AC_SUBST(OOPSE) |
195 |
> |
AC_SUBST(OOPSE_HOME) |
196 |
> |
AC_SUBST(SUBDIRS) |
197 |
> |
AC_SUBST(CFLAGS) |
198 |
> |
AC_SUBST(CXXFLAGS) |
199 |
> |
AC_SUBST(CPPFLAGS) |
200 |
> |
AC_SUBST(FFLAGS) |
201 |
> |
AC_SUBST(F90FLAGS) |
202 |
> |
AC_SUBST(LDFLAGS) |
203 |
> |
AC_SUBST(PREPFLAG) |
204 |
> |
AC_SUBST(PREPDEFFLAG) |
205 |
> |
AC_CONFIG_HEADER([libmdtools/config.h]) |
206 |
> |
AC_CONFIG_FILES([Makefile |
207 |
> |
libBASS/Makefile libmdtools/Makefile src/Makefile utils/Makefile |
208 |
> |
utils/sysbuilder/Makefile forceFields/Makefile samples/Makefile |
209 |
> |
staticProps/Makefile |
210 |
> |
samples/alkane/Makefile samples/argon/Makefile |
211 |
> |
samples/beadLipid/Makefile samples/lipid/Makefile |
212 |
> |
samples/metals/Makefile samples/water/Makefile |
213 |
> |
]) |
214 |
> |
|
215 |
> |
AC_OUTPUT |