source: configure.ac@ 732507

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 732507 was 134f43, checked in by Frederik Heber <heber@…>, 11 years ago

Set version to 1.4.2.

  • MoleCuilder library is now 13:1:0.
  • Codename "1-4-2-1" (has been the military doctrine of the United States of America up to 2005).
  • Property mode set to 100644
File size: 13.0 KB
Line 
1# -*- Autoconf -*-
2# Process this file with autoconf to produce a configure script.
3
4AC_PREREQ(2.59)
5AC_INIT(MoleCuilder, 1.4.2, [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.
18AC_PROG_CXX
19AC_PROG_INSTALL
20
21# check for cppunit (taken from svn.apache.org/../xmlbeanscxx)
22AM_PATH_CPPUNIT(1.9.6)
23AM_CONDITIONAL(CONDCPPUNIT, test "$CPPUNIT_LIBS")
24
25dnl Check if we have enable python
26# python module
27AC_MSG_CHECKING(whether to enable python module)
28AC_ARG_ENABLE(
29 [python],
30 AS_HELP_STRING([--enable-python],[turn on python module [default=yes]]),
31 enable_python=$enableval,
32 enable_python="yes")
33AC_MSG_RESULT($enable_python)
34AS_IF([test x"$enable_python" != x"no"],[
35 # Python (for boost::python)
36 AM_PATH_PYTHON([2.2])
37 AX_PYTHON
38 AC_DEFINE(HAVE_PYTHON,1, ["Build python module and scripts."])
39])
40AM_CONDITIONAL([CONDPYTHON], [test x"$enable_python" != x"no"])
41AC_SUBST(HAVE_PYTHON)
42
43dnl Check if we have enable qtgui
44# Qt programs
45AC_MSG_CHECKING(whether to enable Qt-based GUI)
46AC_ARG_ENABLE(
47 [qtgui],
48 AS_HELP_STRING([--enable-qtgui],[turn on Qt GUI compilation [default=yes]]),
49 enable_qtgui=$enableval,
50 enable_qtgui="yes")
51AC_MSG_RESULT($enable_qtgui)
52AS_IF([test x"$enable_qtgui" != x"no"],[
53 AC_ARG_WITH(
54 [Qt-bin],
55 [AS_HELP_STRING([--with-Qt-bin], [give path to Qt binaries])],
56 [have_qtgui_path=$withval],
57 have_qtgui_path="")
58 AC_PATH_PROGS([QT_MOC],
59 [moc-qt4 moc],
60 [AC_MSG_ERROR(["Qts moc not found, please use --with-Qt-bin."])],
61 [$have_qtgui_path]
62 )
63 AC_PATH_PROGS([QT_RCC],
64 [rcc-qt4 rcc],
65 [AC_MSG_ERROR(["Qts rcc not found, please use --with-Qt-bin."])],
66 [$have_qtgui_path]
67 )
68 AC_PATH_PROGS([QT_UIC],
69 [uic-qt4 uic],
70 [AC_MSG_ERROR(["Qts uic not found, please use --with-Qt-bin."])],
71 [$have_qtgui_path]
72 )
73 PKG_CHECK_MODULES([QT], [QtCore QtGui Qt3D], [
74 ])
75 AC_SUBST([QT_CFLAGS])
76 AC_SUBST([QT_LIBS])
77 AC_DEFINE(HAVE_QTGUI,1, ["Build Qt-based GUI"])
78])
79AM_CONDITIONAL([CONDQTGUI], [test x"$enable_qtgui" != x"no"])
80AC_SUBST(HAVE_QTGUI)
81
82# use doxygen
83DX_HTML_FEATURE(ON)
84DX_PS_FEATURE(OFF)
85DX_PDF_FEATURE(OFF)
86DX_INIT_DOXYGEN(MoleCuilder, Doxyfile, ${docdir})
87
88# use libtool
89LT_INIT([static])
90
91# Define these substitions here to keep all version information in one place.
92# For information on how to properly maintain the library version information,
93# refer to the libtool manual, section "Updating library version information":
94# http://www.gnu.org/software/libtool/manual/html_node/Updating-version-info.html
95AC_SUBST([MOLECUILDER_SO_VERSION], [13:1:0])
96AC_SUBST([MOLECUILDER_API_VERSION], [1.4.2])
97
98dnl this macro is used to get the arguments supplied
99dnl to the configure script (./configure --enable-debug)
100dnl Check if we have enable debug support.
101AC_MSG_CHECKING(whether to enable debugging)
102have_debug="no"
103AC_ARG_ENABLE(
104 [debug],
105 AS_HELP_STRING([--enable-debug],[turn on debugging [default=no]]),
106 enable_debug=$enableval,
107 enable_debug="no")
108AC_MSG_RESULT($enable_debug)
109AS_IF([test x"$enable_debug" = x"yes"],[
110 AC_DEFINE(MEMDEBUG,1, ["Use memory debugger."])
111 AC_DEFINE(HAVE_DEBUG,1, ["Use debug setting to compile code."])
112 have_debug="yes"
113],[
114 AS_IF([test x"$enable_debug" = x"full"],[
115 AC_DEFINE(MEMDEBUG,1, ["Use memory debugger."])
116 AC_DEFINE(LOG_OBSERVER,1, ["Use observer log."])
117 AC_DEFINE(HAVE_DEBUG,2, ["Use debug setting to compile code."])
118 AC_DEFINE(QT_DEBUG,, ["Enable Qt debug messages."])
119 have_debug="full"
120 ],[
121 AC_DEFINE(NDEBUG,1, ["Don't compile in debugging code."])
122 AC_DEFINE(HAVE_DEBUG,0, ["Use debug setting to compile code."])
123 AC_DEFINE(QT_NO_DEBUG,, ["Disable Qt debug messages."])
124 have_debug="no"
125 ])
126])
127AC_SUBST(HAVE_DEBUG)
128
129dnl this macro is used to get the arguments supplied
130dnl to the configure script (./configure --enable-debug)
131dnl Check if we have enable debug support.
132AC_MSG_CHECKING(whether to enable internal caching/lazy evaluation)
133AC_ARG_ENABLE(
134 [cache],
135 AS_HELP_STRING([--enable-cache],[turn on internal lazy evaluation [default=yes]]),
136 enable_cache=$enableval,
137 enable_cache="yes")
138AC_MSG_RESULT($enable_cache)
139AS_IF([test x"$enable_cache" != x"no"],[
140 AC_DEFINE(HAVE_CACHE,1, ["cache variables to speed up the code."])
141],[
142 AC_DEFINE(NO_CACHING,1, ["Don't use caching code."])
143 AC_DEFINE(HAVE_CACHE,0, ["cache variables to speed up the code."])
144])
145AC_SUBST(HAVE_CACHE)
146
147# Checks for libraries.
148AC_CHECK_LIB(m, sqrt, , AC_MSG_ERROR([compatible libc math library not found]))
149
150# Boost
151BOOST_REQUIRE([1.40])
152
153# Boost headers only
154BOOST_ANY
155BOOST_ARRAY
156BOOST_BIMAP
157BOOST_BIND
158BOOST_CAST
159BOOST_CONVERSION
160BOOST_EXCEPTION
161BOOST_FOREACH
162BOOST_FUNCTION
163BOOST_FUSION
164BOOST_GRAPH
165BOOST_ITERATOR
166BOOST_MULTIARRAY
167BOOST_MPL
168BOOST_PREPROCESSOR
169BOOST_RANDOM
170BOOST_SMART_PTR
171BOOST_STRING_ALGO
172BOOST_TOKENIZER
173
174# Boost headers with libraries
175BOOST_FILESYSTEM
176BOOST_IOSTREAMS
177BOOST_PROGRAM_OPTIONS
178AS_IF([test x"$enable_python" != x"no"], [BOOST_PYTHON])
179BOOST_SERIALIZATION
180BOOST_THREADS
181
182
183# CodePatterns library (extended toString.hpp)
184AM_PATH_CODEPATTERNS([1.2.7], $have_debug,,[AC_MSG_ERROR([Missing CodePatterns library, please specify PKG_CONFIG_PATH or use --with-codepatterns...])])
185
186# JobMarket library (needs boost/archive/iserializer.hpp before MemDebug.hpp)
187AC_ARG_ENABLE(
188 [jobmarket],
189 AS_HELP_STRING([--enable-jobmarket],[turn on JobMarket feature [default=yes]]),
190 enable_jobmarket=$enableval,
191 enable_jobmarket="yes")
192AC_MSG_RESULT($enable_jobmarket)
193AS_IF([test x"$enable_jobmarket" != x"no"],[
194 # JobMarket library (needs priorizing of jobs)
195 AM_PATH_JOBMARKET([1.1.4], $have_debug,[
196 # the following is only required if we have JobMarket
197 BOOST_ASIO
198 AC_DEFINE(HAVE_JOBMARKET,1, ["use JobMarket to calculate fragment jobs."])
199 ],[
200 enable_jobmarket="no"
201 ])
202]
203#[
204# AC_DEFINE(HAVE_JOBMARKET,0, ["use JobMarket to calculate fragment jobs."])
205#]
206)
207AC_SUBST(HAVE_JOBMARKET)
208AM_CONDITIONAL([CONDJOBMARKET], [test x"$enable_jobmarket" = x"yes"])
209
210# VMG library
211AC_MSG_CHECKING(whether to compile in long-range support via VMG)
212AC_ARG_ENABLE(
213 [vmg],
214 [AS_HELP_STRING([--enable-vmg], [turn on long-range potential calculation via VMG [default=no]])],
215 [enable_vmg=$enableval],
216 enable_vmg="no")
217AC_MSG_RESULT($enable_vmg)
218AS_IF([test x"$enable_vmg" != x"no"],[
219 PKG_CHECK_MODULES(VMG, VMG >= 0.1)
220 AC_SUBST(VMG_CFLAGS)
221 AC_SUBST(VMG_LIBS)
222 AC_DEFINE(HAVE_VMG,1, ["use VMG to calculate long-range contributions."])
223
224 # check whether to use mpi
225 AC_ARG_WITH(
226 [vmg-mpi],
227 [AS_HELP_STRING([--with-vmg-mpi], [whether to use MPI for communication in VMGJobs])],
228 [with_vmg_mpi=yes],
229 [with_vmg_mpi=no])
230 AS_IF(
231 [test "x$with_vmg_mpi" != xno],
232 [
233 AC_LANG_SAVE
234 AC_LANG_CPLUSPLUS
235 LX_FIND_MPI
236 AC_LANG_RESTORE
237 AS_IF([test "x$have_CXX_mpi" = xyes],[
238 AC_DEFINE([MPICH_SKIP_MPICXX], [1], [Skip C++ bindings])
239 AC_DEFINE([OMPI_SKIP_MPICXX], [1], [Skip C++ bindings])
240 AC_DEFINE([MPI_NO_CPPBIND], [1], [Skip C++ bindings])
241 AC_DEFINE([_MPICC_H], [1], [Skip C++ bindings])
242 AC_DEFINE([MPIBULL_SKIP_MPICXX], [1], [Skip C++ bindings])
243 ])
244 ],
245 [])
246])
247AM_CONDITIONAL([CONDVMG], [test x"$enable_vmg" = x"yes"])
248AM_CONDITIONAL([CONDVMGMPI], [test x"$have_CXX_mpi" = x"yes"])
249
250
251# Check for Levenberg-Marquardt implementation
252AC_ARG_ENABLE(
253 [levmar],
254 AS_HELP_STRING([--enable-levmar],[turn on LevMar feature [default=no]]),
255 enable_levmar=$enableval,
256 enable_levmar="no")
257AS_IF([test x"$enable_levmar" = x"yes"],[
258 AX_LAPACK([enable_levmar=yes],[enable_levmar=no])])
259AC_MSG_CHECKING(whether to compile in Levenberg-Marquardt)
260AS_IF([test x"$enable_levmar" = x"yes"],[
261 AC_ARG_WITH(
262 [levmar],
263 [AS_HELP_STRING([--with-levmar], [give path to LevMar package])],
264 [have_levmar_path=$withval],
265 [enable_levmar=no])
266 ],[enable_levmar=no])
267AC_MSG_RESULT($enable_levmar)
268AS_IF([test x"$enable_levmar" = x"yes"],[
269 LEVMAR_CPPFLAGS="-I${have_levmar_path}/include"
270 LEVMAR_LDFLAGS="-L${have_levmar_path}/lib"
271 LEVMAR_LIBS="-llevmar"
272 AC_SUBST(LEVMAR_CPPFLAGS)
273 AC_SUBST(LEVMAR_LDFLAGS)
274 AC_SUBST(LEVMAR_LIBS)
275 AC_DEFINE(HAVE_LEVMAR,1, ["use levmar for non-linear minimisation/potential fitting."])
276 ])
277AM_CONDITIONAL([CONDLEVMAR], [test x"$enable_levmar" = x"yes"])
278
279# Checks for header files.
280AC_HEADER_STDC
281AC_CHECK_HEADERS([sys/time.h])
282AC_HEADER_STDBOOL
283
284AC_FUNC_MALLOC
285AC_FUNC_REALLOC
286AC_CHECK_FUNCS([floor pow sqrt strchr])
287
288# Checks for typedefs, structures, and compiler characteristics.
289AC_C_CONST
290AC_C_INLINE
291AC_C_RESTRICT
292AC_TYPE_SIZE_T
293
294# Checks for library functions.
295# check for GNU Scientific Library
296AC_CHECK_HEADERS([gsl/gsl_blas.h])
297AC_SEARCH_LIBS(dnrm2, gslblas gslcblas goto blas cblas)
298AC_SEARCH_LIBS(cblas_dnrm2, gslblas gslcblas blas cblas)
299AC_SEARCH_LIBS(gsl_blas_dnrm2,, gsl)
300#AC_CHECK_LIB(gsl, gsl_blas_dnrm2, , [AC_MSG_ERROR(["No working BLAS found for GSL, stopping."])])
301AC_CHECK_LIB(gsl, main)
302
303# use CppUnit TestRunner or not
304AC_MSG_CHECKING(whether to enable ECut TestRunnerClient)
305AC_ARG_ENABLE(
306 [ecut],
307 AS_HELP_STRING([--enable-ecut],[Use ECut TestRunnerClient [default=no]]),
308 enable_ecut=$disableval,
309 enable_ecut="no")
310AC_MSG_RESULT($enable_ecut)
311AS_IF([test x"$enable_ecut" = x"yes"],[
312 AC_DEFINE(HAVE_ECUT,1, ["Use ECut TestRunnerClient instead of our own."])
313 AC_SUBST(HAVE_ECUT)
314])
315AM_CONDITIONAL([CONDECUT], [test x"$enable_ecut" = x"yes"])
316
317# with valgrinding testsuite or not
318AC_MSG_CHECKING(whether to enable valgrind memory checking in testsuite)
319AC_ARG_ENABLE(
320 [valgrind],
321 AS_HELP_STRING([--enable-valgrind],[Use Valgrind on the testsuite [default=no]]),
322 enable_valgrind=$enableval,
323 enable_valgrind="no")
324AC_MSG_RESULT($enable_valgrind)
325AS_IF([test x"$enable_valgrind" = x"yes"], [
326 AC_CHECK_HEADER([valgrind/valgrind.h],
327 [
328 # check header
329 AC_DEFINE(HAVE_VALGRIND_TESTSUITE,1, ["Use Valgrind to check the testsuite."])
330 # check path
331 AC_PATH_PROG(VALGRIND, [valgrind], [/bin/false])
332 # set variables
333 AC_SUBST(HAVE_VALGRIND_TESTSUITE)
334 AC_SUBST(VALGRIND)
335 ],
336 [
337 AC_MSG_ERROR(["Valgrind support requested but headers not available."])
338 ]
339 )
340])
341
342# Check for "extern inline", using a modified version
343# of the test for AC_C_INLINE from acspecific.mt
344AC_CACHE_CHECK([for extern inline], ac_cv_c_extern_inline,
345[ac_cv_c_extern_inline=no
346AC_TRY_COMPILE([extern $ac_cv_c_inline double foo(double x);
347extern $ac_cv_c_inline double foo(double x) { return x+1.0; };
348double foo (double x) { return x + 1.0; };],
349[ foo(1.0) ],
350[ac_cv_c_extern_inline="yes"])
351])
352
353if test "$ac_cv_c_inline" != no ; then
354 AC_DEFINE(HAVE_INLINE,1, ["May use inline routines"])
355 AC_SUBST(HAVE_INLINE)
356fi
357
358#AC_MSG_NOTICE(["CFLAGS: $CFLAGS, CXXFLAGS: $CXXFLAGS, LDFLAGS: $LDFLAGS, CC: $CC, CXX:, $CXX, MPICC: $MPICC, MPILIBS: $MPILIBS, LIBS: $LIBS"])
359
360# test suite
361
362AC_CONFIG_FILES([
363 tests/Makefile])
364
365AC_CONFIG_TESTDIR(tests/CodeChecks)
366AC_CONFIG_FILES([
367 tests/CodeChecks/atlocal
368 tests/CodeChecks/Makefile])
369
370AC_CONFIG_TESTDIR(tests/Fragmentations)
371AC_CONFIG_FILES([
372 tests/Fragmentations/atlocal
373 tests/Fragmentations/Makefile])
374AC_CONFIG_FILES([tests/Fragmentations/analyzer], [chmod +x tests/Fragmentations/analyzer])
375AC_CONFIG_FILES([tests/Fragmentations/joiner], [chmod +x tests/Fragmentations/joiner])
376AC_CONFIG_FILES([tests/Fragmentations/molecuilder], [chmod +x tests/Fragmentations/molecuilder])
377
378AC_CONFIG_TESTDIR(tests/JobMarket)
379AC_CONFIG_FILES([
380 tests/JobMarket/atlocal
381 tests/JobMarket/Makefile])
382AC_CONFIG_FILES([tests/JobMarket/molecuilder], [chmod +x tests/JobMarket/molecuilder])
383
384AC_CONFIG_TESTDIR(tests/regression)
385AC_CONFIG_FILES([
386 tests/regression/atlocal
387 tests/regression/Makefile])
388AC_CONFIG_FILES([tests/regression/molecuilder], [chmod +x tests/regression/molecuilder])
389
390AC_CONFIG_TESTDIR(tests/Tesselations)
391AC_CONFIG_FILES([
392 tests/Tesselations/atlocal
393 tests/Tesselations/Makefile])
394AC_CONFIG_FILES([tests/Tesselations/molecuilder], [chmod +x tests/Tesselations/molecuilder])
395
396AC_CONFIG_FILES([
397 doc/molecuilder.xml])
398AC_CONFIG_FILES([
399 MoleCuilder.pc:MoleCuilder.pc.in])
400AC_CONFIG_FILES([
401 Makefile
402 doc/Makefile
403 src/Makefile
404 data/icons/Makefile
405 utils/Makefile
406])
407AC_CONFIG_FILES([
408 src/unittests/Makefile
409])
410
411# produce python scripts and tests only when python's present
412AC_CONFIG_TESTDIR([tests/Python])
413AC_CONFIG_FILES([tests/Python/atlocal])
414AM_COND_IF([CONDPYTHON],[
415 AC_CONFIG_FILES([utils/Python/boxmaker.py:utils/Python/boxmaker.py.in], [chmod +x utils/Python/boxmaker.py])
416 AC_CONFIG_FILES([utils/Python/python_wrapper:utils/Python/python_wrapper.in], [chmod +x utils/Python/python_wrapper])
417 AC_CONFIG_FILES([tests/Python/run], [chmod +x tests/Python/run])
418])
419AC_CONFIG_FILES([tests/Python/Makefile])
420
421AC_OUTPUT
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