source: configure.ac@ a1436b

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since a1436b was 69c733, checked in by Frederik Heber <heber@…>, 12 years ago

Added second part to FragmentationAutomationAction that calculates long-range part.

  • we create VMGJobs, as of now with a lot of 0 as sampled_grid.
  • added HAVE_VMG to compile on VMGJob only if vmg is available.
  • new option DoLongrange to FragmentationAutomationAction to deactivate long-range calculations by default.
  • Property mode set to 100644
File size: 11.8 KB
Line 
1# -*- Autoconf -*-
2# Process this file with autoconf to produce a configure script.
3
4AC_PREREQ(2.59)
5AC_INIT(MoleCuilder, 1.3.3, [heber@ins.uni-bonn.de], [molecuilder], [http://trac.ins.uni-bonn.de/projects/molecuilder/])
6AC_CONFIG_AUX_DIR([build-aux])
7AC_CONFIG_SRCDIR([src/builder.cpp])
8AC_CONFIG_HEADER([config.h libmolecuilder_config.h])
9AC_CONFIG_MACRO_DIR([m4])
10AC_CONFIG_SUBDIRS([LinearAlgebra])
11
12# parallel-tests: use parallel test druver
13# color-tests: us coloring to indicate success/failure when available
14# tar-pax: use newer tar implementation with longer filename (>99 chars)
15AM_INIT_AUTOMAKE([dist-bzip2 1.5 parallel-tests color-tests tar-pax])
16
17# Checks for programs.
18AM_PATH_CPPUNIT(1.9.6)
19AC_PROG_CXX
20AC_PROG_INSTALL
21
22dnl Check if we have enable python
23# python module
24AC_MSG_CHECKING(whether to enable python module)
25AC_ARG_ENABLE(
26 [python],
27 AS_HELP_STRING([--enable-python],[turn on python module [default=yes]]),
28 enable_python=$enableval,
29 enable_python="yes")
30AC_MSG_RESULT($enable_python)
31AS_IF([test x"$enable_python" != x"no"],[
32 # Python (for boost::python)
33 AM_PATH_PYTHON([2.2])
34 AX_PYTHON
35 AC_DEFINE(HAVE_PYTHON,1, ["Build python module and scripts."])
36])
37AM_CONDITIONAL([CONDPYTHON], [test x"$enable_python" != x"no"])
38AC_SUBST(HAVE_PYTHON)
39
40dnl Check if we have enable qtgui
41# Qt programs
42AC_ARG_WITH(
43 [Qt-bin],
44 [AS_HELP_STRING([--with-Qt-bin], [give path to Qt binaries])],
45 [have_qtgui_path=$withval
46 enable_qtgui="yes"],
47 have_qtgui_path="")
48AC_MSG_CHECKING(whether to enable Qt-based GUI)
49AC_ARG_ENABLE(
50 [qtgui],
51 AS_HELP_STRING([--enable-qtgui],[turn on Qt GUI compilation [default=yes]]),
52 enable_qtgui=$enableval,
53 enable_qtgui="yes")
54AC_MSG_RESULT($enable_qtgui)
55AS_IF([test x"$enable_qtgui" != x"no"],[
56 AC_PATH_PROGS([QT_MOC],
57 [moc-qt4 moc],
58 [AC_MSG_ERROR(["Qts moc not found, please use --with-Qt-bin."])],
59 [$have_qtgui_path]
60 )
61 AC_PATH_PROGS([QT_UIC],
62 [uic-qt4 uic],
63 [AC_MSG_ERROR(["Qts uic not found, please use --with-Qt-bin."])],
64 [$have_qtgui_path]
65 )
66 PKG_CHECK_MODULES([QT], [QtCore QtGui Qt3D], [
67 ])
68 AC_SUBST([QT_CFLAGS])
69 AC_SUBST([QT_LIBS])
70 AC_DEFINE(HAVE_QTGUI,1, ["Build Qt-based GUI"])
71])
72AM_CONDITIONAL([CONDQTGUI], [test x"$enable_qtgui" != x"no"])
73AC_SUBST(HAVE_QTGUI)
74
75# use doxygen
76DX_HTML_FEATURE(ON)
77DX_PS_FEATURE(OFF)
78DX_PDF_FEATURE(OFF)
79DX_INIT_DOXYGEN(MoleCuilder, Doxyfile, ${docdir})
80
81# use libtool
82LT_INIT([static])
83
84# Define these substitions here to keep all version information in one place.
85# For information on how to properly maintain the library version information,
86# refer to the libtool manual, section "Updating library version information":
87# http://www.gnu.org/software/libtool/manual/html_node/Updating-version-info.html
88AC_SUBST([MOLECUILDER_SO_VERSION], [10:2:0])
89AC_SUBST([MOLECUILDER_API_VERSION], [1.3.3])
90
91dnl this macro is used to get the arguments supplied
92dnl to the configure script (./configure --enable-debug)
93dnl Check if we have enable debug support.
94AC_MSG_CHECKING(whether to enable debugging)
95have_debug="no"
96AC_ARG_ENABLE(
97 [debug],
98 AS_HELP_STRING([--enable-debug],[turn on debugging [default=no]]),
99 enable_debug=$enableval,
100 enable_debug="no")
101AC_MSG_RESULT($enable_debug)
102AS_IF([test x"$enable_debug" = x"yes"],[
103 AC_DEFINE(MEMDEBUG,1, ["Use memory debugger."])
104 AC_DEFINE(HAVE_DEBUG,1, ["Use debug setting to compile code."])
105 have_debug="yes"
106],[
107 AS_IF([test x"$enable_debug" = x"full"],[
108 AC_DEFINE(MEMDEBUG,1, ["Use memory debugger."])
109 AC_DEFINE(LOG_OBSERVER,1, ["Use observer log."])
110 AC_DEFINE(HAVE_DEBUG,2, ["Use debug setting to compile code."])
111 AC_DEFINE(QT_DEBUG,, ["Enable Qt debug messages."])
112 have_debug="full"
113 ],[
114 AC_DEFINE(NDEBUG,1, ["Don't compile in debugging code."])
115 AC_DEFINE(HAVE_DEBUG,0, ["Use debug setting to compile code."])
116 AC_DEFINE(QT_NO_DEBUG,, ["Disable Qt debug messages."])
117 have_debug="no"
118 ])
119])
120AC_SUBST(HAVE_DEBUG)
121
122dnl this macro is used to get the arguments supplied
123dnl to the configure script (./configure --enable-debug)
124dnl Check if we have enable debug support.
125AC_MSG_CHECKING(whether to enable internal caching/lazy evaluation)
126AC_ARG_ENABLE(
127 [cache],
128 AS_HELP_STRING([--enable-cache],[turn on internal lazy evaluation [default=yes]]),
129 enable_cache=$enableval,
130 enable_cache="yes")
131AC_MSG_RESULT($enable_cache)
132AS_IF([test x"$enable_cache" != x"no"],[
133 AC_DEFINE(HAVE_CACHE,1, ["cache variables to speed up the code."])
134],[
135 AC_DEFINE(NO_CACHING,1, ["Don't use caching code."])
136 AC_DEFINE(HAVE_CACHE,0, ["cache variables to speed up the code."])
137])
138AC_SUBST(HAVE_CACHE)
139
140# Checks for libraries.
141AC_CHECK_LIB(m, sqrt, , AC_MSG_ERROR([compatible libc math library not found]))
142
143# Boost
144BOOST_REQUIRE([1.40])
145
146# Boost headers only
147BOOST_ANY
148BOOST_ARRAY
149BOOST_BIND
150BOOST_CONVERSION
151BOOST_EXCEPTION
152BOOST_FOREACH
153BOOST_FUNCTION
154BOOST_FUSION
155BOOST_ITERATOR
156BOOST_MULTIARRAY
157BOOST_MPL
158BOOST_PREPROCESSOR
159BOOST_RANDOM
160BOOST_SMART_PTR
161BOOST_STRING_ALGO
162BOOST_TOKENIZER
163
164# Boost headers with libraries
165BOOST_FILESYSTEM
166BOOST_IOSTREAMS
167BOOST_PROGRAM_OPTIONS
168AS_IF([test x"$enable_python" != x"no"], [BOOST_PYTHON])
169BOOST_SERIALIZATION
170BOOST_THREADS
171
172
173# CodePatterns library (needs boost/exception_ptr.hpp before MemDebug.hpp)
174AM_PATH_CODEPATTERNS([1.2.3], $have_debug,,[AC_MSG_ERROR([Missing CodePatterns library, please specify PKG_CONFIG_PATH or use --with-codepatterns...])])
175
176# JobMarket library (needs boost/archive/iserializer.hpp before MemDebug.hpp)
177AC_ARG_ENABLE(
178 [jobmarket],
179 AS_HELP_STRING([--enable-jobmarket],[turn on JobMarket feature [default=yes]]),
180 enable_jobmarket=$enableval,
181 enable_jobmarket="yes")
182AC_MSG_RESULT($enable_jobmarket)
183AS_IF([test x"$enable_jobmarket" != x"no"],[
184 # JobMarket library (needs newer ax_jobmarket.m4 and smaller fixes)
185 AM_PATH_JOBMARKET([1.1.1], $have_debug,[
186 # the following is only required if we have JobMarket
187 BOOST_ASIO
188 AC_DEFINE(HAVE_JOBMARKET,1, ["use JobMarket to calculate fragment jobs."])
189 ],[
190 enable_jobmarket="no"
191 ])
192]
193#[
194# AC_DEFINE(HAVE_JOBMARKET,0, ["use JobMarket to calculate fragment jobs."])
195#]
196)
197AC_SUBST(HAVE_JOBMARKET)
198AM_CONDITIONAL([CONDJOBMARKET], [test x"$enable_jobmarket" = x"yes"])
199
200# VMG library
201AC_MSG_CHECKING(whether to compile in long-range support via VMG)
202AC_ARG_ENABLE(
203 [vmg],
204 [AS_HELP_STRING([--enable-vmg], [turn on long-range potential calculation via VMG [default=no]])],
205 [enable_vmg=$enableval],
206 enable_vmg="no")
207AC_MSG_RESULT($enable_vmg)
208AS_IF([test x"$enable_vmg" != x"no"],[
209 PKG_CHECK_MODULES(VMG, VMG >= 0.1)
210 AC_SUBST(VMG_CFLAGS)
211 AC_SUBST(VMG_LIBS)
212 AC_DEFINE(HAVE_VMG,1, ["use VMG to calculate long-range contributions."])
213
214 # check whether to use mpi
215 AC_ARG_WITH(
216 [vmg-mpi],
217 [AS_HELP_STRING([--with-vmg-mpi], [whether to use MPI for communication in VMGJobs])],
218 [with_vmg_mpi=yes],
219 [with_vmg_mpi=no])
220 AS_IF(
221 [test "x$with_vmg_mpi" != xno],
222 [
223 AC_LANG_SAVE
224 AC_LANG_CPLUSPLUS
225 LX_FIND_MPI
226 AC_LANG_RESTORE
227 AS_IF([test "x$have_CXX_mpi" = xyes],[
228 AC_DEFINE([MPICH_SKIP_MPICXX], [1], [Skip C++ bindings])
229 AC_DEFINE([OMPI_SKIP_MPICXX], [1], [Skip C++ bindings])
230 AC_DEFINE([MPI_NO_CPPBIND], [1], [Skip C++ bindings])
231 AC_DEFINE([_MPICC_H], [1], [Skip C++ bindings])
232 AC_DEFINE([MPIBULL_SKIP_MPICXX], [1], [Skip C++ bindings])
233 ])
234 ],
235 [])
236])
237AM_CONDITIONAL([CONDVMG], [test x"$enable_vmg" = x"yes"])
238AM_CONDITIONAL([CONDVMGMPI], [test x"$have_CXX_mpi" = x"yes"])
239
240
241# Checks for header files.
242AC_HEADER_STDC
243AC_CHECK_HEADERS([sys/time.h])
244AC_HEADER_STDBOOL
245
246AC_FUNC_MALLOC
247AC_FUNC_REALLOC
248AC_CHECK_FUNCS([floor pow sqrt strchr])
249
250# Checks for typedefs, structures, and compiler characteristics.
251AC_C_CONST
252AC_C_INLINE
253AC_C_RESTRICT
254AC_TYPE_SIZE_T
255
256# Checks for library functions.
257# check for GNU Scientific Library
258AC_CHECK_HEADERS([gsl/gsl_blas.h])
259AC_SEARCH_LIBS(dnrm2, gslblas gslcblas goto blas cblas)
260AC_SEARCH_LIBS(cblas_dnrm2, gslblas gslcblas blas cblas)
261AC_SEARCH_LIBS(gsl_blas_dnrm2,, gsl)
262#AC_CHECK_LIB(gsl, gsl_blas_dnrm2, , [AC_MSG_ERROR(["No working BLAS found for GSL, stopping."])])
263AC_CHECK_LIB(gsl, main)
264
265# use CppUnit TestRunner or not
266AC_MSG_CHECKING(whether to enable ECut TestRunnerClient)
267AC_ARG_ENABLE(
268 [ecut],
269 AS_HELP_STRING([--enable-ecut],[Use ECut TestRunnerClient [default=no]]),
270 enable_ecut=$disableval,
271 enable_ecut="no")
272AC_MSG_RESULT($enable_ecut)
273AS_IF([test x"$enable_ecut" = x"yes"],[
274 AC_DEFINE(HAVE_ECUT,1, ["Use ECut TestRunnerClient instead of our own."])
275 AC_SUBST(HAVE_ECUT)
276])
277AM_CONDITIONAL([CONDECUT], [test x"$enable_ecut" = x"yes"])
278
279# with valgrinding testsuite or not
280AC_MSG_CHECKING(whether to enable valgrind memory checking in testsuite)
281AC_ARG_ENABLE(
282 [valgrind],
283 AS_HELP_STRING([--enable-valgrind],[Use Valgrind on the testsuite [default=no]]),
284 enable_valgrind=$enableval,
285 enable_valgrind="no")
286AC_MSG_RESULT($enable_valgrind)
287AS_IF([test x"$enable_valgrind" = x"yes"], [
288 AC_CHECK_HEADER([valgrind/valgrind.h],
289 [
290 # check header
291 AC_DEFINE(HAVE_VALGRIND_TESTSUITE,1, ["Use Valgrind to check the testsuite."])
292 # check path
293 AC_PATH_PROG(VALGRIND, [valgrind], [/bin/false])
294 # set variables
295 AC_SUBST(HAVE_VALGRIND_TESTSUITE)
296 AC_SUBST(VALGRIND)
297 ],
298 [
299 AC_MSG_ERROR(["Valgrind support requested but headers not available."])
300 ]
301 )
302])
303
304# Check for "extern inline", using a modified version
305# of the test for AC_C_INLINE from acspecific.mt
306AC_CACHE_CHECK([for extern inline], ac_cv_c_extern_inline,
307[ac_cv_c_extern_inline=no
308AC_TRY_COMPILE([extern $ac_cv_c_inline double foo(double x);
309extern $ac_cv_c_inline double foo(double x) { return x+1.0; };
310double foo (double x) { return x + 1.0; };],
311[ foo(1.0) ],
312[ac_cv_c_extern_inline="yes"])
313])
314
315if test "$ac_cv_c_inline" != no ; then
316 AC_DEFINE(HAVE_INLINE,1, ["May use inline routines"])
317 AC_SUBST(HAVE_INLINE)
318fi
319
320#AC_MSG_NOTICE(["CFLAGS: $CFLAGS, CXXFLAGS: $CXXFLAGS, LDFLAGS: $LDFLAGS, CC: $CC, CXX:, $CXX, MPICC: $MPICC, MPILIBS: $MPILIBS, LIBS: $LIBS"])
321
322# test suite
323
324AC_CONFIG_FILES([
325 tests/Makefile])
326
327AC_CONFIG_TESTDIR(tests/CodeChecks)
328AC_CONFIG_FILES([
329 tests/CodeChecks/atlocal
330 tests/CodeChecks/Makefile])
331
332AC_CONFIG_TESTDIR(tests/Fragmentations)
333AC_CONFIG_FILES([
334 tests/Fragmentations/atlocal
335 tests/Fragmentations/Makefile])
336AC_CONFIG_FILES([tests/Fragmentations/analyzer], [chmod +x tests/Fragmentations/analyzer])
337AC_CONFIG_FILES([tests/Fragmentations/joiner], [chmod +x tests/Fragmentations/joiner])
338AC_CONFIG_FILES([tests/Fragmentations/molecuilder], [chmod +x tests/Fragmentations/molecuilder])
339
340AC_CONFIG_TESTDIR(tests/JobMarket)
341AC_CONFIG_FILES([
342 tests/JobMarket/atlocal
343 tests/JobMarket/Makefile])
344AC_CONFIG_FILES([tests/JobMarket/molecuilder], [chmod +x tests/JobMarket/molecuilder])
345
346AC_CONFIG_TESTDIR(tests/regression)
347AC_CONFIG_FILES([
348 tests/regression/atlocal
349 tests/regression/Makefile])
350AC_CONFIG_FILES([tests/regression/molecuilder], [chmod +x tests/regression/molecuilder])
351
352AC_CONFIG_TESTDIR(tests/Tesselations)
353AC_CONFIG_FILES([
354 tests/Tesselations/atlocal
355 tests/Tesselations/Makefile])
356AC_CONFIG_FILES([tests/Tesselations/molecuilder], [chmod +x tests/Tesselations/molecuilder])
357
358AC_CONFIG_FILES([
359 doc/molecuilder.xml])
360AC_CONFIG_FILES([
361 MoleCuilder.pc:MoleCuilder.pc.in])
362AC_CONFIG_FILES([
363 Makefile
364 doc/Makefile
365 src/Makefile
366 utils/Makefile
367])
368AC_CONFIG_FILES([
369 src/unittests/Makefile
370])
371
372# produce python scripts and tests only when python's present
373AM_COND_IF([CONDPYTHON],[
374 AC_CONFIG_TESTDIR([tests/Python])
375 AC_CONFIG_FILES([utils/Python/boxmaker.py:utils/Python/boxmaker.py.in], [chmod +x utils/Python/boxmaker.py])
376 AC_CONFIG_FILES([utils/Python/python_wrapper:utils/Python/python_wrapper.in], [chmod +x utils/Python/python_wrapper])
377 AC_CONFIG_FILES([tests/Python/run], [chmod +x tests/Python/run])
378 AC_CONFIG_FILES([tests/Python/atlocal])
379 AC_CONFIG_FILES([tests/Python/Makefile])
380])
381
382AC_OUTPUT
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