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)
44 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
47 if(NOT CMAKE_BUILD_TYPE)
48 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel." FORCE)
49 endif(NOT CMAKE_BUILD_TYPE)
54 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
55 set(CPACK_PACKAGE_VENDOR "gromacs.org")
56 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
57 set(CPACK_SET_DESTDIR "ON")
58 set(CPACK_INCLUDE_TOPLEVEL_DIRECTORY 0)
59 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
60 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
61 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/admin/InstallLicense.txt")
62 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
63 set(CPACK_SOURCE_IGNORE_FILES ".isreposource;.git;.gitignore")
64 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
65 SET(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/man;man")
67 #must come after all cpack settings!
70 ########################################################################
71 # Check and warn if cache generated on a different host is being reused
72 ########################################################################
74 execute_process(COMMAND hostname
75 OUTPUT_VARIABLE TMP_HOSTNAME
76 OUTPUT_STRIP_TRAILING_WHITESPACE)
77 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
79 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
80 is being reused! This could lead to inconsitencies; therefore, it is
81 recommended to regenerate the cache!")
83 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
84 "Hostname of the machine where the cache was generated.")
87 ########################################################################
88 # Fix stupid flags on Windows
89 ########################################################################
90 SET(SHARED_LIBS_DEFAULT ON)
91 IF( WIN32 AND NOT CYGWIN)
92 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
93 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
94 SET(SHARED_LIBS_DEFAULT OFF) #is currently not working on Windows
95 # This makes windows.h not declare min/max as macros that would break
96 # C++ code using std::min/std::max.
97 add_definitions(-DNOMINMAX)
99 IF (GMX_PREFER_STATIC_LIBS)
100 #Only setting Debug and Release flags. Others configurations current not used.
101 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
102 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
103 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
104 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
105 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
106 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
107 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
108 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
111 #Workaround for cmake bug 13174. Replace deprecated options.
112 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
113 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
114 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
116 IF( CMAKE_CXX_COMPILER_ID MATCHES "Intel" )
117 STRING(REPLACE /GZ /RTC1 CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
118 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
119 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
121 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
122 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
126 ########################################################################
127 # User input options #
128 ########################################################################
129 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
130 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
131 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
132 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
133 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
134 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
135 mark_as_advanced(GMX_POWERPC_INVSQRT)
136 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
137 mark_as_advanced(GMX_FAHCORE)
138 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
140 include(gmxDetectAcceleration)
141 if(NOT DEFINED GMX_ACCELERATION)
142 if(CMAKE_CROSSCOMPILING)
143 set(GMX_SUGGESTED_ACCELERATION "None")
144 else(CMAKE_CROSSCOMPILING)
145 gmx_detect_acceleration(GMX_SUGGESTED_ACCELERATION)
146 endif(CMAKE_CROSSCOMPILING)
147 endif(NOT DEFINED GMX_ACCELERATION)
149 set(GMX_ACCELERATION "@GMX_SUGGESTED_ACCELERATION@"
150 CACHE STRING "Accelerated kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene, Power6, Fortran")
152 set(GMX_FFT_LIBRARY "fftw3"
153 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
154 option(GMX_DISABLE_FFTW_MEASURE
155 "Do not optimize FFTW setups (not needed with SSE)" OFF)
156 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
157 set(GMX_QMMM_PROGRAM "none"
158 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
159 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
160 mark_as_advanced(GMX_BROKEN_CALLOC)
161 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
162 mark_as_advanced(GMX_MPI_IN_PLACE)
163 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
164 mark_as_advanced(GMX_LOAD_PLUGINS)
166 option(GMX_OPENMP "Enable OpenMP-based mutithreading. " ON)
168 option(USE_VERSION_H "Generate development version string/information" ON)
169 mark_as_advanced(USE_VERSION_H)
171 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)
173 if(UNIX AND NOT APPLE)
174 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)
175 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
179 ######################################################################
181 # these need ot be done early (before further tests).
182 #####################################################################
184 # cmake/Check{C,CXX}CompilerFlag.cmake are lifted from CMake git next
185 # branch (proposed for v2.8.9) to be able to detect invalid options
186 # with the Intel Compilers.
187 # Remove these files from the source tree when a CMake version that
188 # includes the features in question becomes required.
189 include(CheckCCompilerFlag)
190 include(CheckCXXCompilerFlag)
192 # OpenMP check must come before other CFLAGS!
196 set(GROMACS_C_FLAGS "${OpenMP_C_FLAGS} ${GROMACS_C_FLAGS}")
197 set(GROMACS_CXX_FLAGS "${OpenMP_CXX_FLAGS} ${GROMACS_CXX_FLAGS}")
200 "Compiler not supporting OpenMP. This might hurt your performance a lot, "
201 "in particular with GPUs. Try using a different compiler (Intel is good on x86) "
202 "if you can - for now we are proceeding by turning off OpenMP.")
203 set(GMX_OPENMP OFF CACHE STRING "Compiler does not support OpenMP." FORCE)
211 ########################################################################
212 # Set up binary and library suffixing
213 ########################################################################
214 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
215 set(GMX_LIBS_SUFFIX ""
216 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
217 if (GMX_DEFAULT_SUFFIX)
218 set(GMX_BINARY_SUFFIX "")
219 set(GMX_LIBS_SUFFIX "")
221 set(GMX_BINARY_SUFFIX "_mpi")
222 set(GMX_LIBS_SUFFIX "_mpi")
225 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
226 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
229 set (GMX_BINARY_SUFFIX "-openmm")
230 set (GMX_LIBS_SUFFIX "_openmm")
232 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
233 if (NOT SUFFIX_QUIETLY)
234 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
235 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
236 endif (NOT SUFFIX_QUIETLY)
237 else(GMX_DEFAULT_SUFFIX)
238 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
239 if (NOT SUFFIX_QUIETLY)
240 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
241 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
242 endif (NOT SUFFIX_QUIETLY)
243 endif(GMX_DEFAULT_SUFFIX)
244 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
248 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
250 if(GMX_SOFTWARE_INVSQRT)
251 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
252 endif(GMX_SOFTWARE_INVSQRT)
253 if(GMX_POWERPC_INVSQRT)
254 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
255 endif(GMX_POWERPC_INVSQRT)
257 ########################################################################
258 #Process MPI settings
259 ########################################################################
260 include(gmxManageMPI)
262 #######################################################################
263 # Check for options incompatible with OpenMM build #
264 #######################################################################
266 # we'll use the built-in fft to avoid unnecessary dependencies
267 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
268 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
269 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
270 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
271 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
274 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
277 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
278 set(GMX_THREAD_MPI OFF CACHE BOOL
279 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
280 endif(GMX_THREAD_MPI)
282 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
283 set(GMX_OPENMP OFF CACHE BOOL
284 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
286 if(GMX_SOFTWARE_INVSQRT)
287 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
288 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
289 endif(GMX_SOFTWARE_INVSQRT)
290 string(TOUPPER ${GMX_ACCELERATION} GMX_ACCELERATION)
291 if(NOT GMX_ACCELERATION STREQUAL "NONE")
292 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
293 set(GMX_ACCELERATION "none" CACHE STRING
294 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
297 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
300 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
302 # mark as advanced the unused variables
303 mark_as_advanced(FORCE GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
304 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
306 mark_as_advanced(CLEAR GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
307 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
313 ########################################################################
314 # Basic system tests (standard libraries, headers, functions, types) #
315 ########################################################################
316 include(CheckIncludeFiles)
317 check_include_files(unistd.h HAVE_UNISTD_H)
318 check_include_files(pwd.h HAVE_PWD_H)
319 check_include_files(pthread.h HAVE_PTHREAD_H)
320 check_include_files(dirent.h HAVE_DIRENT_H)
321 check_include_files(regex.h HAVE_REGEX_H)
322 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
323 check_include_files(sys/time.h HAVE_SYS_TIME_H)
324 check_include_files(io.h HAVE_IO_H)
327 include(CheckFunctionExists)
328 check_function_exists(strdup HAVE_STRDUP)
329 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
330 check_function_exists(memalign HAVE_MEMALIGN)
331 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
332 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
333 check_function_exists(fsync HAVE_FSYNC)
334 check_function_exists(_fileno HAVE__FILENO)
335 check_function_exists(fileno HAVE_FILENO)
336 check_function_exists(_commit HAVE__COMMIT)
337 check_function_exists(lstat HAVE_LSTAT)
338 check_function_exists(sigaction HAVE_SIGACTION)
340 include(CheckLibraryExists)
341 check_library_exists(m sqrt "" HAVE_LIBM)
342 check_library_exists(m cbrt "" HAVE_CBRT)
345 include(CheckTypeSize)
347 check_type_size("int" SIZEOF_INT)
348 check_type_size("long int" SIZEOF_LONG_INT)
349 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
350 check_type_size("off_t" SIZEOF_OFF_T)
351 check_type_size("void *" SIZEOF_VOIDP)
353 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
355 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
356 set(GMX_64_BIT FALSE)
357 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
359 include(TestBigEndian)
360 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
365 ########################################################################
366 # Find external packages #
367 ########################################################################
368 if(UNIX AND NOT APPLE)
369 if(GMX_PREFER_STATIC_LIBS)
370 SET(CMAKE_FIND_LIBRARY_SUFFIXES .a ${CMAKE_FIND_LIBRARY_SUFFIXES})
371 if(SHARED_LIBS_DEFAULT)
372 if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request.
373 message(WARNING "Static libraries requested, and shared Gromacs libraries requested.")
374 elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off.
375 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
376 set(SHARED_LIBS_DEFAULT OFF)
381 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
383 option(GMX_XML "Use libxml2 to parse xml files" ON)
385 find_package(LibXml2)
388 include_directories(${LIBXML2_INCLUDE_DIR})
389 set(PKG_XML libxml-2.0)
390 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
394 option(GMX_GSL "Add support for gsl" OFF)
399 include_directories(${GSL_INCLUDE_DIR})
405 option(GMX_X11 "Use X window system" OFF)
408 # X11 includes/libraries are only set in the ngmx subdirectory!
415 set(THREAD_MPI_LIB thread_mpi)
417 tmpi_get_source_list(THREAD_MPI_SRC CXX)
418 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
421 tmpi_get_source_list(THREAD_MPI_SRC CXX NOMPI)
422 endif(GMX_THREAD_MPI)
425 set(CUDA_BUILD_EMULATION OFF)
426 find_package(CUDA 3.1 REQUIRED)
427 add_definitions(-DGMX_OPENMM)
428 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
429 set(CUDA_VERBOSE_BUILD ON)
436 find_library(ACCELERATE_FRAMEWORK Accelerate)
437 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
444 if(WIN32 AND NOT CYGWIN)
445 set(GMX_NATIVE_WINDOWS 1)
448 # only bother with finding git and using version.h if the source is a git repo
449 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
451 # We need at least git v1.5.3 be able to parse git's date output. If not
452 # found or the version is too small, we can't generate version information.
455 # Find out the git version
456 if(GIT_FOUND AND NOT GIT_VERSION)
457 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
458 OUTPUT_VARIABLE _exec_out
459 OUTPUT_STRIP_TRAILING_WHITESPACE)
460 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
461 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
462 mark_as_advanced(GIT_VERSION)
465 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
466 message("No compatible git version found, won't be able to generate proper development version information.")
467 set(USE_VERSION_H OFF)
471 set(USE_VERSION_H OFF)
474 option(GMX_INTERNAL_BOOST "Use minimal internal version of boost" OFF)
475 if ( NOT GMX_INTERNAL_BOOST )
476 find_package( Boost 1.36.0 )
477 else ( NOT GMX_INTERNAL_BOOST )
478 set (Boost_FOUND FALSE)
479 endif( NOT GMX_INTERNAL_BOOST )
481 if(Boost_FOUND AND NOT Boost_VERSION VERSION_LESS "103600" )
482 include_directories(${Boost_INCLUDE_DIRS})
484 if(NOT BOOST_QUIETLY)
485 message("Boost >= 1.36 not found. Using minimal internal version. Not recommended if GROMACS is used as library!")
487 include_directories(${CMAKE_SOURCE_DIR}/src/external/boost)
488 add_definitions( -DBOOST_NO_TYPEID ) #TYPEID not supported for minimal internal version (would add significant more code)
489 # TODO: Propagate the above settings to the installed CMakeFiles.txt template
490 # (from share/template/)
491 # TODO: Reorder stuff such that INCL_INSTALL_DIR could be used here
492 set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${CMAKE_INSTALL_PREFIX}/include/gromacs/external/boost")
493 install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
494 DESTINATION ${CMAKE_INSTALL_PREFIX}/include/gromacs/external/boost
495 COMPONENT development)
497 set(BOOST_QUIETLY TRUE CACHE INTERNAL "")
500 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ON)
502 set(GMX_BUILD_UNITTESTS OFF)
503 endif (LIBXML2_FOUND)
504 mark_as_advanced(GMX_BUILD_UNITTESTS)
505 set(MEMORYCHECK_SUPPRESSIONS_FILE ${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp)
507 find_package(Doxygen)
509 ########################################################################
510 # Generate development version info for cache
511 ########################################################################
512 # set(GEN_VERSION_INFO_INTERNAL "ON")
513 # include(gmxGenerateVersionString)
515 ########################################################################
516 # Our own GROMACS tests
517 ########################################################################
519 add_definitions( -DHAVE_CONFIG_H )
520 include_directories(${CMAKE_SOURCE_DIR}/src)
521 # Required for config.h, maybe should only be set in src/CMakeLists.txt
522 include_directories(${CMAKE_BINARY_DIR}/src)
523 # Required for now to make old code compile
524 include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
526 include(gmxTestInlineASM)
527 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
529 include(gmxSetBuildInformation)
530 gmx_set_build_information()
531 if(BUILD_CPU_FEATURES MATCHES "rdtscp")
532 # The timestep counter headers do not include config.h
533 add_definitions(-DHAVE_RDTSCP)
534 endif(BUILD_CPU_FEATURES MATCHES "rdtscp")
536 include(gmxTestFloatFormat)
537 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
538 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
539 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
541 include(gmxTestLargeFiles)
542 gmx_test_large_files(GMX_LARGEFILES)
543 check_function_exists(fseeko HAVE_FSEEKO)
545 include(gmxTestSignal)
546 gmx_test_sigusr1(HAVE_SIGUSR1)
548 include(gmxTestInline)
549 gmx_test_inline(INLINE_KEYWORD)
551 include(gmxTestPipes)
552 gmx_test_pipes(HAVE_PIPES)
554 include(gmxTestIsfinite)
555 gmx_test_isfinite(HAVE_ISFINITE)
556 gmx_test__isfinite(HAVE__ISFINITE)
557 gmx_test__finite(HAVE__FINITE)
559 include(gmxTestCXX11)
560 gmx_test_cxx11(GMX_CXX11 CXX11_FLAG)
561 set(GROMACS_CXX_FLAGS "${CXX11_FLAG} ${GROMACS_CXX_FLAGS}")
564 gmx_test_xdr(GMX_SYSTEM_XDR)
565 if(NOT GMX_SYSTEM_XDR)
566 set(GMX_INTERNAL_XDR 1)
567 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
568 endif(NOT GMX_SYSTEM_XDR)
570 # Process nonbonded accelerated kernels settings
571 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
572 if(${GMX_ACCELERATION} STREQUAL "NONE")
574 elseif(${GMX_ACCELERATION} STREQUAL "SSE2")
576 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
577 if(NOT GNU_SSE2_CFLAG)
578 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
579 endif(NOT GNU_SSE2_CFLAG)
581 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS)
582 if(NOT GNU_SSE2_CXXFLAG)
583 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
584 endif(NOT GNU_SSE2_CXXFLAG)
586 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
588 # Only test the include after we have tried to add the correct flag for SSE2 support
589 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${GROMACS_C_FLAGS})
591 if(NOT HAVE_EMMINTRIN_H)
592 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
593 endif(NOT HAVE_EMMINTRIN_H)
595 # The user should not be able to set this orthogonally to the acceleration
597 if (NOT ACCELERATION_QUIETLY)
598 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
601 elseif(${GMX_ACCELERATION} STREQUAL "SSE4.1")
603 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
604 if (NOT GNU_SSE4_CFLAG)
605 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS)
606 endif(NOT GNU_SSE4_CFLAG)
607 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
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_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
612 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
614 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
615 if (NOT GNU_SSE4_CXXFLAG)
616 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS)
617 endif(NOT GNU_SSE4_CXXFLAG)
618 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
619 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
620 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
621 # intrinsics when SSE2 support is enabled, so we try that instead.
622 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
623 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
625 # This must come after we have added the -msse4.1 flag on some platforms.
626 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${GROMACS_C_FLAGS})
628 if(NOT HAVE_SMMINTRIN_H)
629 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
630 endif(NOT HAVE_SMMINTRIN_H)
632 # The user should not be able to set this orthogonally to the acceleration
633 set(GMX_X86_SSE4_1 1)
635 if (NOT ACCELERATION_QUIETLY)
636 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
639 elseif(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_ACCELERATION} STREQUAL "AVX_256")
641 # Set the AVX compiler flag for both these choices!
643 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" GROMACS_C_FLAGS)
644 if (NOT GNU_AVX_CFLAG)
645 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" GROMACS_C_FLAGS)
646 endif (NOT GNU_AVX_CFLAG)
647 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
648 message(WARNING "No C AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
649 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
651 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" GROMACS_CXX_FLAGS)
652 if (NOT GNU_AVX_CXXFLAG)
653 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" GROMACS_CXX_FLAGS)
654 endif (NOT GNU_AVX_CXXFLAG)
655 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
656 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
657 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
659 # Only test the header after we have tried to add the flag for AVX support
660 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${GROMACS_C_FLAGS})
662 if(NOT HAVE_IMMINTRIN_H)
663 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
664 endif(NOT HAVE_IMMINTRIN_H)
666 # AMD says we should include x86intrin.h for FMA support, but MSVC seems to do fine without it, so don't require it.
667 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${GROMACS_C_FLAGS})
669 # The user should not be able to set this orthogonally to the acceleration
670 set(GMX_X86_SSE4_1 1)
673 # But just enable one of the choices internally...
674 if(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA")
675 set(GMX_X86_AVX_128_FMA 1)
676 if (NOT ACCELERATION_QUIETLY)
677 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
680 # If we are not doing AVX_128, it must be AVX_256...
681 set(GMX_X86_AVX_256 1)
682 if (NOT ACCELERATION_QUIETLY)
683 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
687 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
689 # Fortran is temporarily disabled while we push in nbNxN kernels.
690 # We need to fake it a bit here to avoid jenkins build errors!
691 # add_definitions(-DGMX_FORTRAN)
693 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
694 # GMX_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
695 if (NOT ACCELERATION_QUIETLY)
696 message(STATUS "Configuring for BlueGene")
699 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
700 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
701 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
702 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
703 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
704 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
705 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
706 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
707 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
708 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
710 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
711 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
712 else(${GMX_ACCELERATION} STREQUAL "NONE")
713 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, Fortran, BlueGene, Power6")
714 endif(${GMX_ACCELERATION} STREQUAL "NONE")
715 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
717 if(GMX_FORTRAN OR GMX_POWER6)
719 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).")
720 endif(GMX_THREAD_MPI)
721 enable_language(Fortran)
722 include(FortranCInterface)
723 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
724 if(extra_under_score)
726 endif(extra_under_score)
728 set(prefix "${prefix} ##")
731 set(suffix "## ${suffix}")
733 set(extrasuffix "${suffix}${extrasuffix}")
737 # Don't know if this is needed, but it can't hurt
738 set(extrasuffix "## ${extrasuffix}")
743 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
744 # The underscored versions are not currently used.
745 #set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
747 set(F77_FUNCDEF "${prefix} name ${suffix}")
748 #set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
750 else(GMX_FORTRAN OR GMX_POWER6)
751 set(F77_FUNCDEF "name ## _")
752 #set(F77_FUNCDEF_ "name ## _")
753 endif(GMX_FORTRAN OR GMX_POWER6)
755 # Process QM/MM Settings
756 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
757 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
758 set(GMX_QMMM_GAUSSIAN 1)
759 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
760 set(GMX_QMMM_MOPAC 1)
761 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
762 set(GMX_QMMM_GAMESS 1)
763 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
765 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
767 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
768 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
769 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
771 # Process FFT library settings - if not OpenMM build
772 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
775 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
777 find_package(FFTW 3 COMPONENTS fftw)
779 find_package(FFTW 3 COMPONENTS fftwf)
782 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)!")
783 endif(NOT FFTW_FOUND)
784 include_directories(${FFTW_INCLUDE_DIRS})
785 set(FFT_LIBRARIES ${FFTW_LIBRARIES})
786 set(PKG_FFT "${FFTW_PKG}")
790 if (${GMX_ACCELERATION} STREQUAL "SSE" AND NOT FFTW_HAVE_SSE)
791 message(WARNING "The fftw library found is compiled without SSE support, which makes it slow. Consider recompiling it or contact your admin")
792 endif (${GMX_ACCELERATION} STREQUAL "SSE" AND NOT FFTW_HAVE_SSE)
794 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
795 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
796 find_package(MKL REQUIRED)
797 include_directories(${MKL_INCLUDE_DIR})
798 set(FFT_LIBRARIES ${MKL_LIBRARIES})
799 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
804 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
805 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
806 # set(GMX_FFT_ACML 1)
807 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
808 MESSAGE(STATUS "Using internal FFT library - fftpack")
809 set(GMX_FFT_FFTPACK 1)
810 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
811 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
812 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
814 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
815 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
816 # MKL has BLAS/LAPACK routines
817 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
818 if(GMX_EXTERNAL_BLAS)
820 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
822 set(BLAS_FIND_QUIETLY ON)
825 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
827 MESSAGE(STATUS "Using internal BLAS library")
828 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
831 endif(GMX_EXTERNAL_BLAS)
832 if(GMX_EXTERNAL_LAPACK)
834 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
835 else(GMX_LAPACK_USER)
836 set(LAPACK_FIND_QUIETLY ON)
839 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
841 MESSAGE(STATUS "Using internal LAPACK library")
842 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
844 endif(GMX_LAPACK_USER)
845 endif(GMX_EXTERNAL_LAPACK)
847 mark_as_advanced(GMX_EXTERNAL_LAPACK)
848 mark_as_advanced(GMX_EXTERNAL_BLAS)
850 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
851 set(GMX_VMD_PLUGIN_PATH)
852 mark_as_advanced(GMX_VMD_PLUGIN_PATH)
855 if(CYGWIN OR NOT WIN32)
856 # Native Windows does not have, nor need dlopen
857 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
858 include(gmxTestdlopen)
859 gmx_test_dlopen(HAVE_DLOPEN)
864 # Test for unsuitable versions of VMD
866 if(VMD_FOUND AND NOT GMX_VMD_PLUGIN_PATH)
867 message(STATUS "Checking for suitable VMD version")
868 exec_program(${VMD_EXECUTABLE}
870 OUTPUT_VARIABLE VMD_HELP
871 RETURN_VALUE VMD_EXEC_RETURN)
873 if(VMD_EXEC_RETURN EQUAL 0)
874 # This is the accepted idiom for subexpression matching, unfortunately
875 string(REGEX REPLACE ".*VMD for .*, version ([0-9]+\\.[0-9]*\\.?[0-9]*).*" "\\1" VMD_VERSION ${VMD_HELP})
876 string(REGEX REPLACE ".*VMD for (.*), version .*" "\\1" VMD_ARCH ${VMD_HELP})
878 if(VMD_VERSION VERSION_LESS "1.8")
879 MESSAGE(WARNING "Found VMD version ${VMD_VERSION}, but GROMACS needs at least 1.8")
880 unset(VMD_EXECUTABLE)
883 message(STATUS "VMD version ${VMD_VERSION} is suitable")
884 if(DEFINED ENV{VMDDIR})
885 # This permits GROMACS to avoid hard-coding a fall-back
886 # path that it can tell right now would be useless.
887 set(GMX_VMD_PLUGIN_PATH "$ENV{VMDDIR}/plugins/${VMD_ARCH}/molfile" CACHE PATH "Path to VMD plugins for molfile I/O")
889 set(GMX_VMD_PLUGIN_PATH "/usr/local/lib/vmd/plugins/*/molfile" CACHE PATH "Path to VMD plugins for molfile I/O")
900 # so, should we use plug-ins?
901 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
903 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).")
904 endif(NOT VMD_QUIETLY)
905 set(GMX_USE_PLUGINS ON)
906 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
907 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
911 endif(GMX_LOAD_PLUGINS)
912 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
914 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
915 if(NOT CMAKE_CROSSCOMPILING)
916 option(GMX_BUILD_MANPAGES "Build man pages" ON)
918 message(STATUS "Building the man pages is not available when "
919 "cross-compiling the developer version from git")
922 #make sure source package contains all man pages
923 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
924 message(FATAL_ERROR "Man pages are missing from source package.")
927 mark_as_advanced(GMX_BUILD_MANPAGES)
929 # Math and thread libraries must often come after all others when linking...
931 list(APPEND GMX_EXTRA_LIBRARIES m)
935 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
936 "Path to swindirect.h")
937 include_directories(${COREWRAP_INCLUDE_DIR})
940 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
941 # these are set after everything else
942 if (NOT DEFINED GROMACS_C_FLAGS_SET)
943 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
945 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
946 "Flags used by the compiler during all build types" FORCE)
947 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
948 "Flags used by the compiler during all build types" FORCE)
949 set(CMAKE_EXE_LINKER_FLAGS
950 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
951 CACHE STRING "Linker flags" FORCE)
952 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
954 ######################################
955 # Output compiler and CFLAGS used
956 ######################################
957 execute_process(COMMAND ${CMAKE_C_COMPILER} --version RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
958 #try executing just the compiler command if that failed...
960 execute_process(COMMAND ${CMAKE_C_COMPILER} RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
962 string(LENGTH "${CC_VERSION}" len)
964 string(REGEX MATCH "[^\n]*" CC_VERSION "${CC_VERSION}")
967 set(BUILD_COMPILER "@CMAKE_C_COMPILER@ @CMAKE_C_COMPILER_ID@ @CC_VERSION@")
968 set(BUILD_CFLAGS "@CMAKE_C_FLAGS@")
969 if(CMAKE_BUILD_TYPE STREQUAL "Debug")
970 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_DEBUG@")
971 elseif(CMAKE_BUILD_TYPE STREQUAL "Release")
972 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELEASE@")
973 elseif(CMAKE_BUILD_TYPE STREQUAL "MinSizeRel")
974 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_MINSIZEREL@")
975 elseif(CMAKE_BUILD_TYPE STREQUAL "RelWithDebInfo")
976 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELWITHDEBINFO@")
980 ########################################################################
981 # Specify install locations and which subdirectories to process #
982 ########################################################################
983 if ( DEFINED GMXLIB )
984 set(LIB_INSTALL_DIR "${CMAKE_INSTALL_PREFIX}/${GMXLIB}")
986 set(LIB_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/lib)
988 set(BIN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/bin)
989 set(DATA_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/gromacs)
990 set(MAN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/man)
991 set(INCL_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/include)
993 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
995 ##################################################################
996 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
997 ##################################################################
998 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
999 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1000 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1001 set(CMAKE_INSTALL_RPATH "${LIB_INSTALL_DIR}")
1002 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1005 add_subdirectory(share)
1006 add_subdirectory(man)
1007 add_subdirectory(src)
1008 add_subdirectory(scripts)
1010 #######################
1012 #######################
1014 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1015 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1017 ###########################
1018 ADD_CUSTOM_TARGET(uninstall
1019 "${CMAKE_COMMAND}" -P
1020 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1021 ###########################
1023 ########################################################################
1024 # Doxygen configuration
1025 ########################################################################
1027 FILE(GLOB NB_KERNEL_DIRS src/gromacs/gmxlib/nonbonded/nb_kernel_*/)
1028 LIST(REMOVE_ITEM NB_KERNEL_DIRS
1029 ${CMAKE_SOURCE_DIR}/src/gromacs/gmxlib/nonbonded/nb_kernel_c)
1030 FOREACH(NB_KERNEL_DIR ${NB_KERNEL_DIRS})
1031 SET(NB_KERNEL_DIRS_TO_IGNORE_IN_DOXYGEN
1032 "${NB_KERNEL_DIRS_TO_IGNORE_IN_DOXYGEN} \\\n ${NB_KERNEL_DIR}")
1033 ENDFOREACH(NB_KERNEL_DIR)
1034 CONFIGURE_FILE(${CMAKE_SOURCE_DIR}/Doxyfile-common.cmakein
1035 ${CMAKE_BINARY_DIR}/Doxyfile-common)
1036 CONFIGURE_FILE(${CMAKE_SOURCE_DIR}/Doxyfile.cmakein
1037 ${CMAKE_BINARY_DIR}/Doxyfile)
1038 CONFIGURE_FILE(${CMAKE_SOURCE_DIR}/Doxyfile-lib.cmakein
1039 ${CMAKE_BINARY_DIR}/Doxyfile-lib)
1040 CONFIGURE_FILE(${CMAKE_SOURCE_DIR}/Doxyfile-user.cmakein
1041 ${CMAKE_BINARY_DIR}/Doxyfile-user)
1042 add_custom_target(doc
1043 ${DOXYGEN_EXECUTABLE} ${CMAKE_CURRENT_BINARY_DIR}/Doxyfile
1044 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
1045 COMMENT "Generating full documentation with Doxygen" VERBATIM)
1046 add_custom_target(doc-user
1047 ${DOXYGEN_EXECUTABLE} ${CMAKE_CURRENT_BINARY_DIR}/Doxyfile-user
1048 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
1049 COMMENT "Generating user documentation with Doxygen" VERBATIM)
1050 add_custom_target(doc-lib
1051 ${DOXYGEN_EXECUTABLE} ${CMAKE_CURRENT_BINARY_DIR}/Doxyfile-lib
1052 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
1053 COMMENT "Generating libary documentation with Doxygen" VERBATIM)
1054 endif (DOXYGEN_FOUND)
1057 ########################################################################
1059 ########################################################################
1062 mark_as_advanced(BUILD_TESTING)
1065 add_subdirectory(tests)