1 cmake_minimum_required(VERSION 2.8)
2 # Keep CMake suitably quiet on Cygwin
3 set(CMAKE_LEGACY_CYGWIN_WIN32 0) # Remove when CMake >= 2.8.4 is required
5 # override bugs on OS X where Cmake picks gcc (GNU) for C instead of system default cc (Clang).
7 set(CMAKE_C_COMPILER_INIT "cc")
12 mark_as_advanced(DART_ROOT)
14 # PROJECT_VERSION should have the following structure:
15 # VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch
17 # The "-dev" suffix is important to keep because it makes possible to distinguish
18 # between a build from official release and a build from git release branch on a
19 # machine with no git.
21 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
22 set(PROJECT_VERSION "5.0-dev")
23 set(CUSTOM_VERSION_STRING ""
24 CACHE STRING "Custom version string (if empty, use hard-coded default)")
25 mark_as_advanced(CUSTOM_VERSION_STRING)
26 if (CUSTOM_VERSION_STRING)
27 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
28 endif (CUSTOM_VERSION_STRING)
30 # It is a bit irritating, but this has to be set separately for now!
31 SET(CPACK_PACKAGE_VERSION_MAJOR "5")
32 SET(CPACK_PACKAGE_VERSION_MINOR "0")
33 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
36 # Cmake modules/macros are in a subdirectory to keep this file cleaner
37 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
39 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
40 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
43 if(NOT CMAKE_BUILD_TYPE)
44 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel." FORCE)
45 endif(NOT CMAKE_BUILD_TYPE)
50 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
51 set(CPACK_PACKAGE_VENDOR "gromacs.org")
52 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
53 set(CPACK_SET_DESTDIR "ON")
54 set(CPACK_INCLUDE_TOPLEVEL_DIRECTORY 0)
55 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
56 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
57 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/admin/InstallLicense.txt")
58 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
60 #must come after all cpack settings!
63 ########################################################################
64 # Check and warn if cache generated on a different host is being reused
65 ########################################################################
67 execute_process(COMMAND hostname
68 OUTPUT_VARIABLE TMP_HOSTNAME
69 OUTPUT_STRIP_TRAILING_WHITESPACE)
70 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
72 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
73 is being reused! This could lead to inconsitencies; therefore, it is
74 recommended to regenerate the cache!")
76 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
77 "Hostname of the machine where the cache was generated.")
80 ########################################################################
81 # Fix stupid flags on Windows
82 ########################################################################
83 SET(SHARED_LIBS_DEFAULT ON)
84 IF( WIN32 AND NOT CYGWIN)
85 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
86 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
87 SET(SHARED_LIBS_DEFAULT OFF) #is currently not working on Windows
88 # This makes windows.h not declare min/max as macros that would break
89 # C++ code using std::min/std::max.
90 add_definitions(-DNOMINMAX)
92 IF (GMX_PREFER_STATIC_LIBS)
93 #Only setting Debug and Release flags. Others configurations current not used.
94 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
95 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
96 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
97 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
98 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
99 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
100 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
101 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
104 #Workaround for cmake bug 13174. Replace deprecated options.
105 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
106 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
107 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
109 IF( CMAKE_CXX_COMPILER_ID MATCHES "Intel" )
110 STRING(REPLACE /GZ /RTC1 CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
111 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
112 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
114 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
115 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
119 ########################################################################
120 # User input options #
121 ########################################################################
122 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
123 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
124 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
125 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
126 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
127 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
128 mark_as_advanced(GMX_POWERPC_INVSQRT)
129 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
130 mark_as_advanced(GMX_FAHCORE)
131 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
133 include(gmxDetectAcceleration)
134 if(NOT DEFINED GMX_ACCELERATION)
135 if(CMAKE_CROSSCOMPILING)
136 set(GMX_SUGGESTED_ACCELERATION "None")
137 else(CMAKE_CROSSCOMPILING)
138 gmx_detect_acceleration(GMX_SUGGESTED_ACCELERATION)
139 endif(CMAKE_CROSSCOMPILING)
140 endif(NOT DEFINED GMX_ACCELERATION)
142 set(GMX_ACCELERATION "@GMX_SUGGESTED_ACCELERATION@"
143 CACHE STRING "Accelerated kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene, Power6, Fortran")
145 set(GMX_FFT_LIBRARY "fftw3"
146 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
147 option(GMX_DISABLE_FFTW_MEASURE
148 "Do not optimize FFTW setups (not needed with SSE)" OFF)
149 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
150 set(GMX_QMMM_PROGRAM "none"
151 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
152 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
153 mark_as_advanced(GMX_BROKEN_CALLOC)
154 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
155 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
156 mark_as_advanced(GMX_MPI_IN_PLACE)
157 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
158 mark_as_advanced(GMX_LOAD_PLUGINS)
160 option(GMX_OPENMP "Enable OpenMP-based mutithreading. " ON)
162 option(USE_VERSION_H "Generate development version string/information" ON)
163 mark_as_advanced(USE_VERSION_H)
165 option(GMX_DEFAULT_SUFFIX "Use default suffixes for GROMACS binaries and libs (_d for double, _mpi for MPI; rerun cmake after changing to see relevant options)" ON)
167 if(UNIX AND NOT APPLE)
168 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer \".a\" static archives (NOTE: this is enabled only for UNIX (excluding APPLE) platforms but it might not always work!" OFF)
169 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
173 ######################################################################
175 # these need ot be done early (before further tests).
176 #####################################################################
178 # cmake/Check{C,CXX}CompilerFlag.cmake are lifted from CMake git next
179 # branch (proposed for v2.8.9) to be able to detect invalid options
180 # with the Intel Compilers.
181 # Remove these files from the source tree when a CMake version that
182 # includes the features in question becomes required.
183 include(CheckCCompilerFlag)
184 include(CheckCXXCompilerFlag)
186 # OpenMP check must come before other CFLAGS!
190 set(GROMACS_C_FLAGS "${OpenMP_C_FLAGS} ${GROMACS_C_FLAGS}")
191 set(GROMACS_CXX_FLAGS "${OpenMP_CXX_FLAGS} ${GROMACS_CXX_FLAGS}")
192 add_definitions(-DGMX_OPENMP)
195 "Compiler not supporting OpenMP. This might hurt your performance a lot, "
196 "in particular with GPUs. Try using a different compiler (Intel is good on x86) "
197 "if you can - for now we are proceeding by turning off OpenMP.")
198 set(GMX_OPENMP OFF CACHE STRING "Compiler does not support OpenMP." FORCE)
206 ########################################################################
207 # Set up binary and library suffixing
208 ########################################################################
209 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
210 set(GMX_LIBS_SUFFIX ""
211 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
212 if (GMX_DEFAULT_SUFFIX)
213 set(GMX_BINARY_SUFFIX "")
214 set(GMX_LIBS_SUFFIX "")
216 set(GMX_BINARY_SUFFIX "_mpi")
217 set(GMX_LIBS_SUFFIX "_mpi")
220 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
221 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
224 set (GMX_BINARY_SUFFIX "-openmm")
225 set (GMX_LIBS_SUFFIX "_openmm")
227 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
228 if (NOT SUFFIX_QUIETLY)
229 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
230 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
231 endif (NOT SUFFIX_QUIETLY)
232 else(GMX_DEFAULT_SUFFIX)
233 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
234 if (NOT SUFFIX_QUIETLY)
235 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
236 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
237 endif (NOT SUFFIX_QUIETLY)
238 endif(GMX_DEFAULT_SUFFIX)
239 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
243 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
245 if(GMX_SOFTWARE_INVSQRT)
246 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
247 endif(GMX_SOFTWARE_INVSQRT)
248 if(GMX_POWERPC_INVSQRT)
249 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
250 endif(GMX_POWERPC_INVSQRT)
252 ########################################################################
253 #Process MPI settings
254 ########################################################################
255 include(gmxManageMPI)
257 #######################################################################
258 # Check for options incompatible with OpenMM build #
259 #######################################################################
261 # we'll use the built-in fft to avoid unnecessary dependencies
262 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
263 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
264 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
265 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
266 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
269 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
272 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
273 set(GMX_THREAD_MPI OFF CACHE BOOL
274 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
275 endif(GMX_THREAD_MPI)
277 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
278 set(GMX_OPENMP OFF CACHE BOOL
279 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
281 if(GMX_SOFTWARE_INVSQRT)
282 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
283 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
284 endif(GMX_SOFTWARE_INVSQRT)
285 string(TOUPPER ${GMX_ACCELERATION} GMX_ACCELERATION)
286 if(NOT GMX_ACCELERATION STREQUAL "NONE")
287 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
288 set(GMX_ACCELERATION "none" CACHE STRING
289 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
292 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
295 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
297 # mark as advanced the unused variables
298 mark_as_advanced(FORCE GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
299 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
301 mark_as_advanced(CLEAR GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
302 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
308 ########################################################################
309 # Basic system tests (standard libraries, headers, functions, types) #
310 ########################################################################
311 include(CheckIncludeFiles)
312 check_include_files(unistd.h HAVE_UNISTD_H)
313 check_include_files(pwd.h HAVE_PWD_H)
314 check_include_files(pthread.h HAVE_PTHREAD_H)
315 check_include_files(dirent.h HAVE_DIRENT_H)
316 check_include_files(regex.h HAVE_REGEX_H)
317 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
318 check_include_files(sys/time.h HAVE_SYS_TIME_H)
319 check_include_files(io.h HAVE_IO_H)
322 include(CheckFunctionExists)
323 check_function_exists(strdup HAVE_STRDUP)
324 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
325 check_function_exists(memalign HAVE_MEMALIGN)
326 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
327 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
328 check_function_exists(fsync HAVE_FSYNC)
329 check_function_exists(_fileno HAVE__FILENO)
330 check_function_exists(fileno HAVE_FILENO)
331 check_function_exists(_commit HAVE__COMMIT)
332 check_function_exists(lstat HAVE_LSTAT)
333 check_function_exists(sigaction HAVE_SIGACTION)
335 include(CheckLibraryExists)
336 check_library_exists(m sqrt "" HAVE_LIBM)
337 check_library_exists(m cbrt "" HAVE_CBRT)
340 include(CheckTypeSize)
342 check_type_size("int" SIZEOF_INT)
343 check_type_size("long int" SIZEOF_LONG_INT)
344 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
345 check_type_size("off_t" SIZEOF_OFF_T)
346 check_type_size("void *" SIZEOF_VOIDP)
348 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
350 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
351 set(GMX_64_BIT FALSE)
352 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
354 include(TestBigEndian)
355 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
360 ########################################################################
361 # Find external packages #
362 ########################################################################
363 if(UNIX AND NOT APPLE)
364 if(GMX_PREFER_STATIC_LIBS)
365 SET(CMAKE_FIND_LIBRARY_SUFFIXES .a ${CMAKE_FIND_LIBRARY_SUFFIXES})
366 if(BUILD_SHARED_LIBS)
367 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
368 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Enable shared libraries (can be problematic with MPI, Windows)" FORCE)
373 option(GMX_XML "Use libxml2 to parse xml files" ON)
375 find_package(LibXml2)
378 include_directories(${LIBXML2_INCLUDE_DIR})
379 set(PKG_XML libxml-2.0)
380 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
384 option(GMX_GSL "Add support for gsl" OFF)
389 include_directories(${GSL_INCLUDE_DIR})
395 option(GMX_X11 "Use X window system" OFF)
398 # X11 includes/libraries are only set in the ngmx subdirectory!
405 set(THREAD_MPI_LIB thread_mpi)
407 tmpi_get_source_list(THREAD_MPI_SRC CXX)
408 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
411 tmpi_get_source_list(THREAD_MPI_SRC CXX NOMPI)
412 endif(GMX_THREAD_MPI)
415 set(CUDA_BUILD_EMULATION OFF)
416 find_package(CUDA 3.1 REQUIRED)
417 add_definitions(-DGMX_OPENMM)
418 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
419 set(CUDA_VERBOSE_BUILD ON)
426 find_library(ACCELERATE_FRAMEWORK Accelerate)
427 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
434 if(WIN32 AND NOT CYGWIN)
435 set(GMX_NATIVE_WINDOWS 1)
438 # only bother with finding git and using version.h if the source is a git repo
439 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
441 # We need at least git v1.5.3 be able to parse git's date output. If not
442 # found or the version is too small, we can't generate version information.
445 # Find out the git version
446 if(GIT_FOUND AND NOT GIT_VERSION)
447 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
448 OUTPUT_VARIABLE _exec_out
449 OUTPUT_STRIP_TRAILING_WHITESPACE)
450 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
451 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
452 mark_as_advanced(GIT_VERSION)
455 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
456 message("No compatible git version found, won't be able to generate proper development version information.")
457 set(USE_VERSION_H OFF)
461 set(USE_VERSION_H OFF)
464 option(GMX_INTERNAL_BOOST "Use minimal internal version of boost" OFF)
465 if ( NOT GMX_INTERNAL_BOOST )
466 find_package( Boost 1.36.0 )
467 else ( NOT GMX_INTERNAL_BOOST )
468 set (Boost_FOUND FALSE)
469 endif( NOT GMX_INTERNAL_BOOST )
471 if(Boost_FOUND AND NOT Boost_VERSION VERSION_LESS "103600" )
472 include_directories(${Boost_INCLUDE_DIRS})
474 if(NOT BOOST_QUIETLY)
475 message("Boost >= 1.36 not found. Using minimal internal version. Not recommended if GROMACS is used as library!")
477 include_directories(${CMAKE_SOURCE_DIR}/src/external/boost)
478 add_definitions( -DBOOST_NO_TYPEID ) #TYPEID not supported for minimal internal version (would add significant more code)
479 # TODO: Propagate the above settings to the installed CMakeFiles.txt template
480 # (from share/template/)
481 # TODO: Reorder stuff such that INCL_INSTALL_DIR could be used here
482 set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${CMAKE_INSTALL_PREFIX}/include/gromacs/external/boost")
483 install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
484 DESTINATION ${CMAKE_INSTALL_PREFIX}/include/gromacs/external/boost
485 COMPONENT development)
487 set(BOOST_QUIETLY TRUE CACHE INTERNAL "")
490 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ON)
492 set(GMX_BUILD_UNITTESTS OFF)
493 endif (LIBXML2_FOUND)
494 mark_as_advanced(GMX_BUILD_UNITTESTS)
495 set(MEMORYCHECK_SUPPRESSIONS_FILE ${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp)
497 find_package(Doxygen)
499 ########################################################################
500 # Generate development version info for cache
501 ########################################################################
502 # set(GEN_VERSION_INFO_INTERNAL "ON")
503 # include(gmxGenerateVersionString)
505 ########################################################################
506 # Our own GROMACS tests
507 ########################################################################
509 add_definitions( -DHAVE_CONFIG_H )
510 include_directories(${CMAKE_SOURCE_DIR}/src)
511 # Required for config.h, maybe should only be set in src/CMakeLists.txt
512 include_directories(${CMAKE_BINARY_DIR}/src)
513 # Required for now to make old code compile
514 include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
516 include(gmxTestInlineASM)
517 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
519 include(gmxSetBuildInformation)
520 gmx_set_build_information()
521 if(BUILD_CPU_FEATURES MATCHES "rdtscp")
522 # The timestep counter headers do not include config.h
523 add_definitions(-DHAVE_RDTSCP)
524 endif(BUILD_CPU_FEATURES MATCHES "rdtscp")
526 include(gmxTestFloatFormat)
527 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
528 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
529 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
531 include(gmxTestLargeFiles)
532 gmx_test_large_files(GMX_LARGEFILES)
533 check_function_exists(fseeko HAVE_FSEEKO)
535 include(gmxTestSignal)
536 gmx_test_sigusr1(HAVE_SIGUSR1)
538 include(gmxTestInline)
539 gmx_test_inline(INLINE_KEYWORD)
541 include(gmxTestPipes)
542 gmx_test_pipes(HAVE_PIPES)
544 include(gmxTestIsfinite)
545 gmx_test_isfinite(HAVE_ISFINITE)
546 gmx_test__isfinite(HAVE__ISFINITE)
547 gmx_test__finite(HAVE__FINITE)
549 include(gmxTestCXX11)
550 gmx_test_cxx11(GMX_CXX11 CXX11_FLAG)
551 set(GROMACS_CXX_FLAGS "${CXX11_FLAG} ${GROMACS_CXX_FLAGS}")
554 gmx_test_xdr(GMX_SYSTEM_XDR)
555 if(NOT GMX_SYSTEM_XDR)
556 set(GMX_INTERNAL_XDR 1)
557 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
558 endif(NOT GMX_SYSTEM_XDR)
560 # Process nonbonded accelerated kernels settings
561 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
562 if(${GMX_ACCELERATION} STREQUAL "NONE")
564 elseif(${GMX_ACCELERATION} STREQUAL "SSE2")
566 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
567 if(NOT GNU_SSE2_CFLAG)
568 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
569 endif(NOT GNU_SSE2_CFLAG)
571 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS)
572 if(NOT GNU_SSE2_CXXFLAG)
573 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
574 endif(NOT GNU_SSE2_CXXFLAG)
576 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
578 # Only test the include after we have tried to add the correct flag for SSE2 support
579 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${GROMACS_C_FLAGS})
581 if(NOT HAVE_EMMINTRIN_H)
582 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
583 endif(NOT HAVE_EMMINTRIN_H)
585 # The user should not be able to set this orthogonally to the acceleration
588 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
590 elseif(${GMX_ACCELERATION} STREQUAL "SSE4.1")
592 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
593 if (NOT GNU_SSE4_CFLAG)
594 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS)
595 endif(NOT GNU_SSE4_CFLAG)
596 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
597 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
598 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
599 # intrinsics when SSE2 support is enabled, so we try that instead.
600 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
601 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
603 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
604 if (NOT GNU_SSE4_CXXFLAG)
605 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS)
606 endif(NOT GNU_SSE4_CXXFLAG)
607 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
608 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
609 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
610 # intrinsics when SSE2 support is enabled, so we try that instead.
611 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
612 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
614 # This must come after we have added the -msse4.1 flag on some platforms.
615 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${GROMACS_C_FLAGS})
617 if(NOT HAVE_SMMINTRIN_H)
618 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
619 endif(NOT HAVE_SMMINTRIN_H)
621 # The user should not be able to set this orthogonally to the acceleration
622 set(GMX_X86_SSE4_1 1)
625 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
627 elseif(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_ACCELERATION} STREQUAL "AVX_256")
629 # Set the AVX compiler flag for both these choices!
631 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" GROMACS_C_FLAGS)
632 if (NOT GNU_AVX_CFLAG)
633 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" GROMACS_C_FLAGS)
634 endif (NOT GNU_AVX_CFLAG)
635 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
636 message(WARNING "No C AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
637 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
639 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" GROMACS_CXX_FLAGS)
640 if (NOT GNU_AVX_CXXFLAG)
641 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" GROMACS_CXX_FLAGS)
642 endif (NOT GNU_AVX_CXXFLAG)
643 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
644 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
645 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
647 # Only test the header after we have tried to add the flag for AVX support
648 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${GROMACS_C_FLAGS})
650 if(NOT HAVE_IMMINTRIN_H)
651 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
652 endif(NOT HAVE_IMMINTRIN_H)
654 # AMD says we should include x86intrin.h for FMA support, but MSVC seems to do fine without it, so don't require it.
655 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${GROMACS_C_FLAGS})
657 # The user should not be able to set this orthogonally to the acceleration
658 set(GMX_X86_SSE4_1 1)
661 # But just enable one of the choices internally...
662 if(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA")
663 set(GMX_X86_AVX_128_FMA 1)
664 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
666 # If we are not doing AVX_128, it must be AVX_256...
667 set(GMX_X86_AVX_256 1)
668 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
671 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
673 # Fortran is temporarily disabled while we push in nbNxN kernels.
674 # We need to fake it a bit here to avoid jenkins build errors!
675 # add_definitions(-DGMX_FORTRAN)
677 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
678 # GMX_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
679 message(STATUS "Configuring for BlueGene")
681 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
682 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
683 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
684 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
685 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
686 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
687 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
688 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
689 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
690 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
692 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
693 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
694 else(${GMX_ACCELERATION} STREQUAL "NONE")
695 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, Fortran, BlueGene, Power6")
696 endif(${GMX_ACCELERATION} STREQUAL "NONE")
698 if(GMX_FORTRAN OR GMX_POWER6)
700 message(FATAL_ERROR "FORTRAN/POWER6 is incompatible with thread-MPI and only provides a speed-up on certain IBM compilers. Disable FORTRAN (or threads if you really want to use FORTRAN kernels).")
701 endif(GMX_THREAD_MPI)
702 enable_language(Fortran)
703 include(FortranCInterface)
704 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
705 if(extra_under_score)
707 endif(extra_under_score)
709 set(prefix "${prefix} ##")
712 set(suffix "## ${suffix}")
714 set(extrasuffix "${suffix}${extrasuffix}")
718 # Don't know if this is needed, but it can't hurt
719 set(extrasuffix "## ${extrasuffix}")
724 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
725 # The underscored versions are not currently used.
726 #set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
728 set(F77_FUNCDEF "${prefix} name ${suffix}")
729 #set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
731 else(GMX_FORTRAN OR GMX_POWER6)
732 set(F77_FUNCDEF "name ## _")
733 #set(F77_FUNCDEF_ "name ## _")
734 endif(GMX_FORTRAN OR GMX_POWER6)
736 # Process QM/MM Settings
737 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
738 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
739 set(GMX_QMMM_GAUSSIAN 1)
740 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
741 set(GMX_QMMM_MOPAC 1)
742 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
743 set(GMX_QMMM_GAMESS 1)
744 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
746 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
748 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
749 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
750 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
752 # Process FFT library settings - if not OpenMM build
753 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
756 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
758 find_package(FFTW 3 COMPONENTS fftw)
760 find_package(FFTW 3 COMPONENTS fftwf)
763 MESSAGE(FATAL_ERROR "Cannot find FFTW3 (with correct precision - libfftw3f for single precision GROMACS or libfftw3 for double precision GROMACS). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
764 endif(NOT FFTW_FOUND)
765 include_directories(${FFTW_INCLUDE_DIRS})
766 set(FFT_LIBRARIES ${FFTW_LIBRARIES})
767 set(PKG_FFT "${FFTW_PKG}")
771 if (${GMX_ACCELERATION} STREQUAL "SSE" AND NOT FFTW_HAVE_SSE)
772 message(WARNING "The fftw library found is compiled without SSE support, which makes it slow. Consider recompiling it or contact your admin")
773 endif (${GMX_ACCELERATION} STREQUAL "SSE" AND NOT FFTW_HAVE_SSE)
775 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
776 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
777 find_package(MKL REQUIRED)
778 include_directories(${MKL_INCLUDE_DIR})
779 set(FFT_LIBRARIES ${MKL_LIBRARIES})
780 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
785 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
786 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
787 # set(GMX_FFT_ACML 1)
788 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
789 MESSAGE(STATUS "Using internal FFT library - fftpack")
790 set(GMX_FFT_FFTPACK 1)
791 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
792 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
793 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
795 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
796 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
797 # MKL has BLAS/LAPACK routines
798 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
799 if(GMX_EXTERNAL_BLAS)
801 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
803 set(BLAS_FIND_QUIETLY ON)
806 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
808 MESSAGE(STATUS "Using internal BLAS library")
809 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
812 endif(GMX_EXTERNAL_BLAS)
813 if(GMX_EXTERNAL_LAPACK)
815 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
816 else(GMX_LAPACK_USER)
817 set(LAPACK_FIND_QUIETLY ON)
820 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
822 MESSAGE(STATUS "Using internal LAPACK library")
823 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
825 endif(GMX_LAPACK_USER)
826 endif(GMX_EXTERNAL_LAPACK)
828 mark_as_advanced(GMX_EXTERNAL_LAPACK)
829 mark_as_advanced(GMX_EXTERNAL_BLAS)
831 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
832 set(GMX_VMD_PLUGIN_PATH)
833 mark_as_advanced(GMX_VMD_PLUGIN_PATH)
836 if(CYGWIN OR NOT WIN32)
837 # Native Windows does not have, nor need dlopen
838 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
839 include(gmxTestdlopen)
840 gmx_test_dlopen(HAVE_DLOPEN)
845 # Test for unsuitable versions of VMD
847 if(VMD_FOUND AND NOT GMX_VMD_PLUGIN_PATH)
848 message(STATUS "Checking for suitable VMD version")
849 exec_program(${VMD_EXECUTABLE}
851 OUTPUT_VARIABLE VMD_HELP
852 RETURN_VALUE VMD_EXEC_RETURN)
854 if(VMD_EXEC_RETURN EQUAL 0)
855 # This is the accepted idiom for subexpression matching, unfortunately
856 string(REGEX REPLACE ".*VMD for .*, version ([0-9]+\\.[0-9]*\\.?[0-9]*).*" "\\1" VMD_VERSION ${VMD_HELP})
857 string(REGEX REPLACE ".*VMD for (.*), version .*" "\\1" VMD_ARCH ${VMD_HELP})
859 if(VMD_VERSION VERSION_LESS "1.8")
860 MESSAGE(WARNING "Found VMD version ${VMD_VERSION}, but GROMACS needs at least 1.8")
861 unset(VMD_EXECUTABLE)
864 message(STATUS "VMD version ${VMD_VERSION} is suitable")
865 if(DEFINED ENV{VMDDIR})
866 # This permits GROMACS to avoid hard-coding a fall-back
867 # path that it can tell right now would be useless.
868 set(GMX_VMD_PLUGIN_PATH "$ENV{VMDDIR}/plugins/${VMD_ARCH}/molfile" CACHE PATH "Path to VMD plugins for molfile I/O")
870 set(GMX_VMD_PLUGIN_PATH "/usr/local/lib/vmd/plugins/*/molfile" CACHE PATH "Path to VMD plugins for molfile I/O")
881 # so, should we use plug-ins?
882 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
884 MESSAGE(STATUS "Found the ability to use plug-ins when building shared libaries, so will compile to use plug-ins (e.g. to read VMD-supported file formats).")
885 endif(NOT VMD_QUIETLY)
886 set(GMX_USE_PLUGINS ON)
887 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
888 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
892 endif(GMX_LOAD_PLUGINS)
893 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
895 # Math and thread libraries must often come after all others when linking...
897 list(APPEND GMX_EXTRA_LIBRARIES m)
901 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
902 "Path to swindirect.h")
903 include_directories(${COREWRAP_INCLUDE_DIR})
906 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
907 # these are set after everything else
908 if (NOT DEFINED GROMACS_C_FLAGS_SET)
909 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
911 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
912 "Flags used by the compiler during all build types" FORCE)
913 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
914 "Flags used by the compiler during all build types" FORCE)
915 set(CMAKE_EXE_LINKER_FLAGS
916 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
917 CACHE STRING "Linker flags" FORCE)
918 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
920 ######################################
921 # Output compiler and CFLAGS used
922 ######################################
923 execute_process(COMMAND ${CMAKE_C_COMPILER} --version RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
924 #try executing just the compiler command if that failed...
926 execute_process(COMMAND ${CMAKE_C_COMPILER} RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
928 string(LENGTH "${CC_VERSION}" len)
930 string(REGEX MATCH "[^\n]*" CC_VERSION "${CC_VERSION}")
933 set(BUILD_COMPILER "@CMAKE_C_COMPILER@ @CMAKE_C_COMPILER_ID@ @CC_VERSION@")
934 set(BUILD_CFLAGS "@CMAKE_C_FLAGS@")
935 if(CMAKE_BUILD_TYPE STREQUAL "Debug")
936 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_DEBUG@")
937 elseif(CMAKE_BUILD_TYPE STREQUAL "Release")
938 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELEASE@")
939 elseif(CMAKE_BUILD_TYPE STREQUAL "MinSizeRel")
940 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_MINSIZEREL@")
941 elseif(CMAKE_BUILD_TYPE STREQUAL "RelWithDebInfo")
942 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELWITHDEBINFO@")
946 ########################################################################
947 # Specify install locations and which subdirectories to process #
948 ########################################################################
949 if ( DEFINED GMXLIB )
950 set(LIB_INSTALL_DIR "${CMAKE_INSTALL_PREFIX}/${GMXLIB}")
952 set(LIB_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/lib)
954 set(BIN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/bin)
955 set(DATA_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/gromacs)
956 set(MAN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/man)
957 set(INCL_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/include)
959 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
961 ##################################################################
962 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
963 ##################################################################
964 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
965 set(CMAKE_SKIP_BUILD_RPATH FALSE)
966 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
967 set(CMAKE_INSTALL_RPATH "${LIB_INSTALL_DIR}")
968 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
971 add_subdirectory(share)
972 add_subdirectory(man)
973 add_subdirectory(src)
974 add_subdirectory(scripts)
976 #######################
978 #######################
980 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
981 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
983 ###########################
984 ADD_CUSTOM_TARGET(uninstall
985 "${CMAKE_COMMAND}" -P
986 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
987 ###########################
989 ########################################################################
990 # Doxygen configuration
991 ########################################################################
993 FILE(GLOB NB_KERNEL_DIRS src/gromacs/gmxlib/nonbonded/nb_kernel_*/)
994 LIST(REMOVE_ITEM NB_KERNEL_DIRS
995 ${CMAKE_SOURCE_DIR}/src/gromacs/gmxlib/nonbonded/nb_kernel_c)
996 FOREACH(NB_KERNEL_DIR ${NB_KERNEL_DIRS})
997 SET(NB_KERNEL_DIRS_TO_IGNORE_IN_DOXYGEN
998 "${NB_KERNEL_DIRS_TO_IGNORE_IN_DOXYGEN} \\\n ${NB_KERNEL_DIR}")
999 ENDFOREACH(NB_KERNEL_DIR)
1000 CONFIGURE_FILE(${CMAKE_SOURCE_DIR}/Doxyfile-common.cmakein
1001 ${CMAKE_BINARY_DIR}/Doxyfile-common)
1002 CONFIGURE_FILE(${CMAKE_SOURCE_DIR}/Doxyfile.cmakein
1003 ${CMAKE_BINARY_DIR}/Doxyfile)
1004 CONFIGURE_FILE(${CMAKE_SOURCE_DIR}/Doxyfile-lib.cmakein
1005 ${CMAKE_BINARY_DIR}/Doxyfile-lib)
1006 CONFIGURE_FILE(${CMAKE_SOURCE_DIR}/Doxyfile-user.cmakein
1007 ${CMAKE_BINARY_DIR}/Doxyfile-user)
1008 add_custom_target(doc
1009 ${DOXYGEN_EXECUTABLE} ${CMAKE_CURRENT_BINARY_DIR}/Doxyfile
1010 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
1011 COMMENT "Generating full documentation with Doxygen" VERBATIM)
1012 add_custom_target(doc-user
1013 ${DOXYGEN_EXECUTABLE} ${CMAKE_CURRENT_BINARY_DIR}/Doxyfile-user
1014 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
1015 COMMENT "Generating user documentation with Doxygen" VERBATIM)
1016 add_custom_target(doc-lib
1017 ${DOXYGEN_EXECUTABLE} ${CMAKE_CURRENT_BINARY_DIR}/Doxyfile-lib
1018 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
1019 COMMENT "Generating libary documentation with Doxygen" VERBATIM)
1020 endif (DOXYGEN_FOUND)
1023 ########################################################################
1025 ########################################################################
1028 mark_as_advanced(BUILD_TESTING)
1031 add_subdirectory(tests)