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 set(CMAKE_LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
15 set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
16 set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin)
18 # PROJECT_VERSION should have the following structure:
19 # VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch
21 # The "-dev" suffix is important to keep because it makes possible to distinguish
22 # between a build from official release and a build from git release branch on a
23 # machine with no git.
25 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
26 set(PROJECT_VERSION "5.0-dev")
27 set(CUSTOM_VERSION_STRING ""
28 CACHE STRING "Custom version string (if empty, use hard-coded default)")
29 mark_as_advanced(CUSTOM_VERSION_STRING)
30 if (CUSTOM_VERSION_STRING)
31 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
32 endif (CUSTOM_VERSION_STRING)
34 # It is a bit irritating, but this has to be set separately for now!
35 SET(CPACK_PACKAGE_VERSION_MAJOR "5")
36 SET(CPACK_PACKAGE_VERSION_MINOR "0")
37 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
40 # Cmake modules/macros are in a subdirectory to keep this file cleaner
41 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
43 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
44 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
47 if (GMX_USE_RELATIVE_INSTALL_PATH)
48 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
49 mark_as_advanced(GMX_INSTALL_PREFIX)
51 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
54 if(NOT CMAKE_BUILD_TYPE)
55 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel." FORCE)
56 endif(NOT CMAKE_BUILD_TYPE)
61 set(GMX_USE_RELATIVE_INSTALL_PATH OFF CACHE STRING "Use relative paths not absolute paths for cmake install. Has only an effect on cpack.")
62 mark_as_advanced(GMX_USE_RELATIVE_INSTALL_PATH)
64 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
65 set(CPACK_PACKAGE_VENDOR "gromacs.org")
66 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
67 if (NOT GMX_USE_RELATIVE_INSTALL_PATH)
68 set(CPACK_SET_DESTDIR "ON")
70 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
71 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
72 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/admin/InstallLicense.txt")
73 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
74 set(CPACK_SOURCE_IGNORE_FILES ".isreposource;.git;.gitignore")
75 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
76 SET(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/man;man")
78 #must come after all cpack settings!
81 ########################################################################
82 # Check and warn if cache generated on a different host is being reused
83 ########################################################################
85 execute_process(COMMAND hostname
86 OUTPUT_VARIABLE TMP_HOSTNAME
87 OUTPUT_STRIP_TRAILING_WHITESPACE)
88 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
90 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
91 is being reused! This could lead to inconsitencies; therefore, it is
92 recommended to regenerate the cache!")
94 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
95 "Hostname of the machine where the cache was generated.")
98 ########################################################################
99 # Fix stupid flags on Windows
100 ########################################################################
101 SET(SHARED_LIBS_DEFAULT ON)
102 IF( WIN32 AND NOT CYGWIN)
103 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
104 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
105 SET(SHARED_LIBS_DEFAULT OFF) #is currently not working on Windows
106 # This makes windows.h not declare min/max as macros that would break
107 # C++ code using std::min/std::max.
108 add_definitions(-DNOMINMAX)
110 IF (GMX_PREFER_STATIC_LIBS)
111 #Only setting Debug and Release flags. Others configurations current not used.
112 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
113 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
114 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
115 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
116 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
117 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
118 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
119 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
122 #Workaround for cmake bug 13174. Replace deprecated options.
123 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
124 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
125 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
127 IF( CMAKE_CXX_COMPILER_ID MATCHES "Intel" )
128 STRING(REPLACE /GZ /RTC1 CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
129 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
130 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
132 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
133 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
137 ########################################################################
138 # User input options #
139 ########################################################################
140 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
141 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
142 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
143 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
144 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
145 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
146 mark_as_advanced(GMX_POWERPC_INVSQRT)
147 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
148 mark_as_advanced(GMX_FAHCORE)
149 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
151 include(gmxDetectAcceleration)
152 if(NOT DEFINED GMX_ACCELERATION)
153 if(CMAKE_CROSSCOMPILING)
154 set(GMX_SUGGESTED_ACCELERATION "None")
155 else(CMAKE_CROSSCOMPILING)
156 gmx_detect_acceleration(GMX_SUGGESTED_ACCELERATION)
157 endif(CMAKE_CROSSCOMPILING)
158 endif(NOT DEFINED GMX_ACCELERATION)
160 set(GMX_ACCELERATION "@GMX_SUGGESTED_ACCELERATION@"
161 CACHE STRING "Accelerated kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene, Power6, Fortran")
163 set(GMX_FFT_LIBRARY "fftw3"
164 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
165 option(GMX_DISABLE_FFTW_MEASURE
166 "Do not optimize FFTW setups (not needed with SSE)" OFF)
167 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
168 set(GMX_QMMM_PROGRAM "none"
169 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
170 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
171 mark_as_advanced(GMX_BROKEN_CALLOC)
172 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
173 mark_as_advanced(GMX_MPI_IN_PLACE)
174 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
175 mark_as_advanced(GMX_LOAD_PLUGINS)
177 option(GMX_OPENMP "Enable OpenMP-based mutithreading. " ON)
179 option(USE_VERSION_H "Generate development version string/information" ON)
180 mark_as_advanced(USE_VERSION_H)
182 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)
184 if(UNIX AND NOT APPLE)
185 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)
186 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
190 ######################################################################
192 # these need ot be done early (before further tests).
193 #####################################################################
195 # cmake/Check{C,CXX}CompilerFlag.cmake are lifted from CMake git next
196 # branch (proposed for v2.8.9) to be able to detect invalid options
197 # with the Intel Compilers.
198 # Remove these files from the source tree when a CMake version that
199 # includes the features in question becomes required.
200 include(CheckCCompilerFlag)
201 include(CheckCXXCompilerFlag)
203 # OpenMP check must come before other CFLAGS!
207 #- only set linker flag, if user didn't set them manual
208 #- cmake on windows doesn't support linker flags passed to target_link_libraries
209 # (cmake treats /openmp as \openmp library file) and no openmp linker flags are needed
210 if(NOT (WIN32 AND NOT CYGWIN))
211 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP)
212 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
213 set(OpenMP_SHARED_LINKER_FLAGS "")
215 if(NOT DEFINED OpenMP_LINKER_FLAGS)
216 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
218 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
219 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
225 "Compiler not supporting OpenMP. This might hurt your performance a lot, "
226 "in particular with GPUs. Try using a different compiler (Intel is good on x86) "
227 "if you can - for now we are proceeding by turning off OpenMP.")
228 set(GMX_OPENMP OFF CACHE STRING "Compiler does not support OpenMP." FORCE)
236 ########################################################################
237 # Set up binary and library suffixing
238 ########################################################################
239 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
240 set(GMX_LIBS_SUFFIX ""
241 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
242 if (GMX_DEFAULT_SUFFIX)
243 set(GMX_BINARY_SUFFIX "")
244 set(GMX_LIBS_SUFFIX "")
246 set(GMX_BINARY_SUFFIX "_mpi")
247 set(GMX_LIBS_SUFFIX "_mpi")
250 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
251 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
254 set (GMX_BINARY_SUFFIX "-openmm")
255 set (GMX_LIBS_SUFFIX "_openmm")
257 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
258 if (NOT SUFFIX_QUIETLY)
259 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
260 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
261 endif (NOT SUFFIX_QUIETLY)
262 else(GMX_DEFAULT_SUFFIX)
263 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
264 if (NOT SUFFIX_QUIETLY)
265 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
266 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
267 endif (NOT SUFFIX_QUIETLY)
268 endif(GMX_DEFAULT_SUFFIX)
269 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
273 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
275 if(GMX_SOFTWARE_INVSQRT)
276 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
277 endif(GMX_SOFTWARE_INVSQRT)
278 if(GMX_POWERPC_INVSQRT)
279 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
280 endif(GMX_POWERPC_INVSQRT)
282 ########################################################################
283 #Process MPI settings
284 ########################################################################
285 include(gmxManageMPI)
287 #######################################################################
288 # Check for options incompatible with OpenMM build #
289 #######################################################################
291 # we'll use the built-in fft to avoid unnecessary dependencies
292 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
293 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
294 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
295 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
296 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
299 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
302 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
303 set(GMX_THREAD_MPI OFF CACHE BOOL
304 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
305 endif(GMX_THREAD_MPI)
307 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
308 set(GMX_OPENMP OFF CACHE BOOL
309 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
311 if(GMX_SOFTWARE_INVSQRT)
312 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
313 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
314 endif(GMX_SOFTWARE_INVSQRT)
315 string(TOUPPER ${GMX_ACCELERATION} GMX_ACCELERATION)
316 if(NOT GMX_ACCELERATION STREQUAL "NONE")
317 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
318 set(GMX_ACCELERATION "none" CACHE STRING
319 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
322 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
325 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
327 # mark as advanced the unused variables
328 mark_as_advanced(FORCE GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
329 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
331 mark_as_advanced(CLEAR GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
332 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
338 ########################################################################
339 # Basic system tests (standard libraries, headers, functions, types) #
340 ########################################################################
341 include(CheckIncludeFiles)
342 include(CheckIncludeFileCXX)
343 check_include_files(unistd.h HAVE_UNISTD_H)
344 check_include_files(pwd.h HAVE_PWD_H)
345 check_include_files(pthread.h HAVE_PTHREAD_H)
346 check_include_files(dirent.h HAVE_DIRENT_H)
347 check_include_files(sys/time.h HAVE_SYS_TIME_H)
348 check_include_files(io.h HAVE_IO_H)
350 check_include_files(regex.h HAVE_POSIX_REGEX)
351 check_include_file_cxx(regex HAVE_CXX11_REGEX)
352 # TODO: It could be nice to inform the user if no regex support is found,
353 # as selections won't be fully functional.
355 include(CheckFunctionExists)
356 check_function_exists(strdup HAVE_STRDUP)
357 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
358 check_function_exists(memalign HAVE_MEMALIGN)
359 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
360 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
361 check_function_exists(fsync HAVE_FSYNC)
362 check_function_exists(_fileno HAVE__FILENO)
363 check_function_exists(fileno HAVE_FILENO)
364 check_function_exists(_commit HAVE__COMMIT)
365 check_function_exists(lstat HAVE_LSTAT)
366 check_function_exists(sigaction HAVE_SIGACTION)
368 include(CheckLibraryExists)
369 check_library_exists(m sqrt "" HAVE_LIBM)
370 check_library_exists(m cbrt "" HAVE_CBRT)
373 include(CheckTypeSize)
375 check_type_size("int" SIZEOF_INT)
376 check_type_size("long int" SIZEOF_LONG_INT)
377 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
378 check_type_size("off_t" SIZEOF_OFF_T)
379 check_type_size("void *" SIZEOF_VOIDP)
381 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
383 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
384 set(GMX_64_BIT FALSE)
385 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
387 include(TestBigEndian)
388 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
393 ########################################################################
394 # Find external packages #
395 ########################################################################
396 if(UNIX AND NOT APPLE)
397 if(GMX_PREFER_STATIC_LIBS)
398 SET(CMAKE_FIND_LIBRARY_SUFFIXES .a ${CMAKE_FIND_LIBRARY_SUFFIXES})
399 if(SHARED_LIBS_DEFAULT)
400 if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request.
401 message(WARNING "Static libraries requested, and shared Gromacs libraries requested.")
402 elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off.
403 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
404 set(SHARED_LIBS_DEFAULT OFF)
409 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
411 option(GMX_XML "Use libxml2 to parse xml files" ON)
413 find_package(LibXml2)
416 include_directories(${LIBXML2_INCLUDE_DIR})
417 set(PKG_XML libxml-2.0)
418 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
422 option(GMX_GSL "Add support for gsl" OFF)
427 include_directories(${GSL_INCLUDE_DIR})
433 option(GMX_X11 "Use X window system" OFF)
436 # X11 includes/libraries are only set in the ngmx subdirectory!
443 set(THREAD_MPI_LIB thread_mpi)
445 tmpi_get_source_list(THREAD_MPI_SRC CXX)
446 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
449 tmpi_get_source_list(THREAD_MPI_SRC CXX NOMPI)
450 endif(GMX_THREAD_MPI)
453 set(CUDA_BUILD_EMULATION OFF)
454 find_package(CUDA 3.1 REQUIRED)
455 add_definitions(-DGMX_OPENMM)
456 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
457 set(CUDA_VERBOSE_BUILD ON)
464 find_library(ACCELERATE_FRAMEWORK Accelerate)
465 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
472 if(WIN32 AND NOT CYGWIN)
473 set(GMX_NATIVE_WINDOWS 1)
476 # only bother with finding git and using version.h if the source is a git repo
477 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
479 # We need at least git v1.5.3 be able to parse git's date output. If not
480 # found or the version is too small, we can't generate version information.
483 # Find out the git version
484 if(GIT_FOUND AND NOT GIT_VERSION)
485 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
486 OUTPUT_VARIABLE _exec_out
487 OUTPUT_STRIP_TRAILING_WHITESPACE)
488 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
489 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
490 mark_as_advanced(GIT_VERSION)
493 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
494 message("No compatible git version found, won't be able to generate proper development version information.")
495 set(USE_VERSION_H OFF)
499 set(USE_VERSION_H OFF)
502 option(GMX_INTERNAL_BOOST "Use minimal internal version of boost" OFF)
503 if ( NOT GMX_INTERNAL_BOOST )
504 find_package( Boost 1.44.0 )
505 else ( NOT GMX_INTERNAL_BOOST )
506 set (Boost_FOUND FALSE)
507 endif( NOT GMX_INTERNAL_BOOST )
509 if(Boost_FOUND AND NOT Boost_VERSION VERSION_LESS "104400" )
510 include_directories(${Boost_INCLUDE_DIRS})
512 if(NOT BOOST_QUIETLY)
513 message("Boost >= 1.44 not found. Using minimal internal version. Not recommended if GROMACS is used as library!")
515 include_directories(${CMAKE_SOURCE_DIR}/src/external/boost)
516 add_definitions( -DBOOST_NO_TYPEID ) #TYPEID not supported for minimal internal version (would add significant more code)
517 # TODO: Propagate the above settings to the installed CMakeFiles.txt template
518 # (from share/template/)
519 # TODO: Reorder stuff such that INCL_INSTALL_DIR could be used here
520 set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${GMX_INSTALL_PREFIX}include/gromacs/external/boost")
521 install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
522 DESTINATION ${GMX_INSTALL_PREFIX}include/gromacs/external/boost
523 COMPONENT development)
525 set(BOOST_QUIETLY TRUE CACHE INTERNAL "")
528 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ON)
530 set(GMX_BUILD_UNITTESTS OFF)
531 endif (LIBXML2_FOUND)
532 mark_as_advanced(GMX_BUILD_UNITTESTS)
533 set(MEMORYCHECK_SUPPRESSIONS_FILE ${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp)
535 ########################################################################
536 # Generate development version info for cache
537 ########################################################################
538 # set(GEN_VERSION_INFO_INTERNAL "ON")
539 # include(gmxGenerateVersionString)
541 ########################################################################
542 # Our own GROMACS tests
543 ########################################################################
545 add_definitions( -DHAVE_CONFIG_H )
546 include_directories(${CMAKE_SOURCE_DIR}/src)
547 # Required for config.h, maybe should only be set in src/CMakeLists.txt
548 include_directories(${CMAKE_BINARY_DIR}/src)
549 # Required for gmx_header_config_gen.h to be found before installation
550 include_directories(${CMAKE_BINARY_DIR}/src/gromacs/utility)
551 # Required for now to make old code compile
552 include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
554 include(gmxTestInlineASM)
555 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
557 include(gmxSetBuildInformation)
558 gmx_set_build_information()
559 if(BUILD_CPU_FEATURES MATCHES "rdtscp")
560 # The timestep counter headers do not include config.h
561 add_definitions(-DHAVE_RDTSCP)
562 endif(BUILD_CPU_FEATURES MATCHES "rdtscp")
564 include(gmxTestFloatFormat)
565 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
566 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
567 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
569 include(gmxTestLargeFiles)
570 gmx_test_large_files(GMX_LARGEFILES)
571 check_function_exists(fseeko HAVE_FSEEKO)
573 include(gmxTestSignal)
574 gmx_test_sigusr1(HAVE_SIGUSR1)
576 include(gmxTestInline)
577 gmx_test_inline(INLINE_KEYWORD)
579 include(gmxTestPipes)
580 gmx_test_pipes(HAVE_PIPES)
582 include(gmxTestIsfinite)
583 gmx_test_isfinite(HAVE_ISFINITE)
584 gmx_test__isfinite(HAVE__ISFINITE)
585 gmx_test__finite(HAVE__FINITE)
587 include(gmxTestCXX11)
588 gmx_test_cxx11(GMX_CXX11 CXX11_FLAG)
589 set(GROMACS_CXX_FLAGS "${CXX11_FLAG} ${GROMACS_CXX_FLAGS}")
592 gmx_test_xdr(GMX_SYSTEM_XDR)
593 if(NOT GMX_SYSTEM_XDR)
594 set(GMX_INTERNAL_XDR 1)
595 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
596 endif(NOT GMX_SYSTEM_XDR)
598 # Process nonbonded accelerated kernels settings
599 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
600 if(${GMX_ACCELERATION} STREQUAL "NONE")
602 elseif(${GMX_ACCELERATION} STREQUAL "SSE2")
604 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
605 if(NOT GNU_SSE2_CFLAG)
606 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
607 endif(NOT GNU_SSE2_CFLAG)
609 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS)
610 if(NOT GNU_SSE2_CXXFLAG)
611 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
612 endif(NOT GNU_SSE2_CXXFLAG)
614 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
616 # Only test the include after we have tried to add the correct flag for SSE2 support
617 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${GROMACS_C_FLAGS})
619 if(NOT HAVE_EMMINTRIN_H)
620 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
621 endif(NOT HAVE_EMMINTRIN_H)
623 # The user should not be able to set this orthogonally to the acceleration
625 if (NOT ACCELERATION_QUIETLY)
626 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
629 elseif(${GMX_ACCELERATION} STREQUAL "SSE4.1")
631 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
632 if (NOT GNU_SSE4_CFLAG)
633 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS)
634 endif(NOT GNU_SSE4_CFLAG)
635 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
636 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
637 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
638 # intrinsics when SSE2 support is enabled, so we try that instead.
639 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
640 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
642 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
643 if (NOT GNU_SSE4_CXXFLAG)
644 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS)
645 endif(NOT GNU_SSE4_CXXFLAG)
646 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
647 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
648 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
649 # intrinsics when SSE2 support is enabled, so we try that instead.
650 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
651 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
653 # This must come after we have added the -msse4.1 flag on some platforms.
654 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${GROMACS_C_FLAGS})
656 if(NOT HAVE_SMMINTRIN_H)
657 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
658 endif(NOT HAVE_SMMINTRIN_H)
660 # The user should not be able to set this orthogonally to the acceleration
661 set(GMX_X86_SSE4_1 1)
663 if (NOT ACCELERATION_QUIETLY)
664 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
667 elseif(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_ACCELERATION} STREQUAL "AVX_256")
669 # Set the AVX compiler flag for both these choices!
671 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" GROMACS_C_FLAGS)
672 if (NOT GNU_AVX_CFLAG)
673 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" GROMACS_C_FLAGS)
674 endif (NOT GNU_AVX_CFLAG)
675 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
676 message(WARNING "No C AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
677 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
679 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" GROMACS_CXX_FLAGS)
680 if (NOT GNU_AVX_CXXFLAG)
681 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" GROMACS_CXX_FLAGS)
682 endif (NOT GNU_AVX_CXXFLAG)
683 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
684 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
685 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
687 # Only test the header after we have tried to add the flag for AVX support
688 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${GROMACS_C_FLAGS})
690 if(NOT HAVE_IMMINTRIN_H)
691 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
692 endif(NOT HAVE_IMMINTRIN_H)
694 # AMD says we should include x86intrin.h for FMA support, but MSVC seems to do fine without it, so don't require it.
695 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${GROMACS_C_FLAGS})
697 # The user should not be able to set this orthogonally to the acceleration
698 set(GMX_X86_SSE4_1 1)
701 # But just enable one of the choices internally...
702 if(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA")
703 set(GMX_X86_AVX_128_FMA 1)
704 if (NOT ACCELERATION_QUIETLY)
705 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
708 # If we are not doing AVX_128, it must be AVX_256...
709 set(GMX_X86_AVX_256 1)
710 if (NOT ACCELERATION_QUIETLY)
711 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
715 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
717 # Fortran is temporarily disabled while we push in nbNxN kernels.
718 # We need to fake it a bit here to avoid jenkins build errors!
719 # add_definitions(-DGMX_FORTRAN)
721 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
722 # GMX_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
723 if (NOT ACCELERATION_QUIETLY)
724 message(STATUS "Configuring for BlueGene")
727 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
728 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
729 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
730 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
731 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
732 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
733 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
734 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
735 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
736 # Access to /etc/passwd is not available on the back end of BlueGene,
737 # despite being detected by CMake. This can cause linker warnings
738 # about harmless things in src/gmxlib/string2.h.
740 # The automatic testing for endianness does not work for the BlueGene cross-compiler
741 set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
742 set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE)
743 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
745 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
746 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
747 else(${GMX_ACCELERATION} STREQUAL "NONE")
748 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, Fortran, BlueGene, Power6")
749 endif(${GMX_ACCELERATION} STREQUAL "NONE")
750 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
752 if(GMX_FORTRAN OR GMX_POWER6)
754 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).")
755 endif(GMX_THREAD_MPI)
756 enable_language(Fortran)
757 include(FortranCInterface)
758 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
759 if(extra_under_score)
761 endif(extra_under_score)
763 set(prefix "${prefix} ##")
766 set(suffix "## ${suffix}")
768 set(extrasuffix "${suffix}${extrasuffix}")
772 # Don't know if this is needed, but it can't hurt
773 set(extrasuffix "## ${extrasuffix}")
778 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
779 # The underscored versions are not currently used.
780 #set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
782 set(F77_FUNCDEF "${prefix} name ${suffix}")
783 #set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
785 else(GMX_FORTRAN OR GMX_POWER6)
786 set(F77_FUNCDEF "name ## _")
787 #set(F77_FUNCDEF_ "name ## _")
788 endif(GMX_FORTRAN OR GMX_POWER6)
790 # Process QM/MM Settings
791 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
792 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
793 set(GMX_QMMM_GAUSSIAN 1)
794 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
795 set(GMX_QMMM_MOPAC 1)
796 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
797 set(GMX_QMMM_GAMESS 1)
798 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
800 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
802 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
803 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
804 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
806 # Process FFT library settings - if not OpenMM build
807 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
810 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
812 find_package(FFTW 3 COMPONENTS fftw)
814 find_package(FFTW 3 COMPONENTS fftwf)
817 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)!")
818 endif(NOT FFTW_FOUND)
819 include_directories(${FFTW_INCLUDE_DIRS})
820 set(FFT_LIBRARIES ${FFTW_LIBRARIES})
821 set(PKG_FFT "${FFTW_PKG}")
825 if (${GMX_ACCELERATION} STREQUAL "SSE" AND NOT FFTW_HAVE_SSE)
826 message(WARNING "The fftw library found is compiled without SSE support, which makes it slow. Consider recompiling it or contact your admin")
827 endif (${GMX_ACCELERATION} STREQUAL "SSE" AND NOT FFTW_HAVE_SSE)
829 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
830 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
831 find_package(MKL REQUIRED)
832 include_directories(${MKL_INCLUDE_DIR})
833 set(FFT_LIBRARIES ${MKL_LIBRARIES})
834 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
839 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
840 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
841 # set(GMX_FFT_ACML 1)
842 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
843 MESSAGE(STATUS "Using internal FFT library - fftpack")
844 set(GMX_FFT_FFTPACK 1)
845 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
846 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
847 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
849 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
850 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
851 # MKL has BLAS/LAPACK routines
852 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
853 if(GMX_EXTERNAL_BLAS)
855 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
857 set(BLAS_FIND_QUIETLY ON)
860 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
862 MESSAGE(STATUS "Using internal BLAS library")
863 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
866 endif(GMX_EXTERNAL_BLAS)
867 if(GMX_EXTERNAL_LAPACK)
869 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
870 else(GMX_LAPACK_USER)
871 set(LAPACK_FIND_QUIETLY ON)
874 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
876 MESSAGE(STATUS "Using internal LAPACK library")
877 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
879 endif(GMX_LAPACK_USER)
880 endif(GMX_EXTERNAL_LAPACK)
882 mark_as_advanced(GMX_EXTERNAL_LAPACK)
883 mark_as_advanced(GMX_EXTERNAL_BLAS)
885 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
888 if(CYGWIN OR NOT WIN32)
889 # Native Windows does not have, nor need dlopen
890 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
891 include(gmxTestdlopen)
892 gmx_test_dlopen(HAVE_DLOPEN)
895 # so, should we use plug-ins?
896 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
899 "Found the ability to use plug-ins when building shared libaries, "
900 "so will compile to use plug-ins (e.g. to read VMD-supported file "
903 if(NOT GMX_VMD_PLUGIN_PATH)
906 set(GMX_USE_PLUGINS ON)
907 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
908 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
912 endif(GMX_LOAD_PLUGINS)
913 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
915 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
916 if(NOT CMAKE_CROSSCOMPILING)
917 option(GMX_BUILD_MANPAGES "Build man pages" ON)
919 message(STATUS "Building the man pages is not available when "
920 "cross-compiling the developer version from git")
923 #make sure source package contains all man pages
924 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
925 message(FATAL_ERROR "Man pages are missing from source package.")
928 mark_as_advanced(GMX_BUILD_MANPAGES)
930 # Math and thread libraries must often come after all others when linking...
932 list(APPEND GMX_EXTRA_LIBRARIES m)
936 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
937 "Path to swindirect.h")
938 include_directories(${COREWRAP_INCLUDE_DIR})
941 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
942 # these are set after everything else
943 if (NOT DEFINED GROMACS_C_FLAGS_SET)
944 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
946 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
947 "Flags used by the compiler during all build types" FORCE)
948 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
949 "Flags used by the compiler during all build types" FORCE)
950 set(CMAKE_EXE_LINKER_FLAGS
951 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
952 CACHE STRING "Linker flags for creating executables" FORCE)
953 set(CMAKE_SHARED_LINKER_FLAGS
954 "${GROMACS_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}"
955 CACHE STRING "Linker flags for creating shared libraries" FORCE)
956 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
958 ######################################
959 # Output compiler and CFLAGS used
960 ######################################
961 execute_process(COMMAND ${CMAKE_C_COMPILER} --version RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
962 #try executing just the compiler command if that failed...
964 execute_process(COMMAND ${CMAKE_C_COMPILER} RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
966 string(LENGTH "${CC_VERSION}" len)
968 string(REGEX MATCH "[^\n]*" CC_VERSION "${CC_VERSION}")
971 set(BUILD_COMPILER "@CMAKE_C_COMPILER@ @CMAKE_C_COMPILER_ID@ @CC_VERSION@")
972 set(BUILD_CFLAGS "@CMAKE_C_FLAGS@")
973 if(CMAKE_BUILD_TYPE STREQUAL "Debug")
974 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_DEBUG@")
975 elseif(CMAKE_BUILD_TYPE STREQUAL "Release")
976 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELEASE@")
977 elseif(CMAKE_BUILD_TYPE STREQUAL "MinSizeRel")
978 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_MINSIZEREL@")
979 elseif(CMAKE_BUILD_TYPE STREQUAL "RelWithDebInfo")
980 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELWITHDEBINFO@")
984 ########################################################################
985 # Specify install locations and which subdirectories to process #
986 ########################################################################
987 if ( NOT DEFINED GMXLIB )
990 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
991 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
992 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
993 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
994 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
996 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
998 ##################################################################
999 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1000 ##################################################################
1001 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1002 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1003 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1004 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1005 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1008 add_subdirectory(doxygen)
1009 add_subdirectory(share)
1010 add_subdirectory(src)
1011 add_subdirectory(scripts)
1013 #######################
1015 #######################
1017 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1018 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1020 ###########################
1021 ADD_CUSTOM_TARGET(uninstall
1022 "${CMAKE_COMMAND}" -P
1023 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1024 ###########################
1027 ########################################################################
1029 ########################################################################
1032 mark_as_advanced(BUILD_TESTING)
1035 add_subdirectory(tests)