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 # Allows CPack to act differently for normal tools and mdrun (e.g. because of MPI)
6 set(CPACK_COMPONENT_GROUP_TOOLS_DESCRIPTION "All GROMACS executable tools")
7 set(CPACK_COMPONENT_GROUP_MDRUN_DESCRIPTION "GROMACS executable for running simulations")
9 # override bugs on OS X where Cmake picks gcc (GNU) for C instead of system default cc (Clang).
11 set(CMAKE_C_COMPILER_INIT "cc")
16 mark_as_advanced(DART_ROOT)
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 "4.6-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 "4")
36 SET(CPACK_PACKAGE_VERSION_MINOR "6")
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(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)
53 set(GMX_USE_RELATIVE_INSTALL_PATH OFF CACHE STRING "Use relative paths not absolute paths for cmake install. Has only an effect on cpack.")
54 mark_as_advanced(GMX_USE_RELATIVE_INSTALL_PATH)
56 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
57 set(CPACK_PACKAGE_VENDOR "gromacs.org")
58 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
59 if (NOT GMX_USE_RELATIVE_INSTALL_PATH)
60 set(CPACK_SET_DESTDIR "ON")
62 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
63 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
64 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/admin/InstallLicense.txt")
65 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
66 set(CPACK_SOURCE_IGNORE_FILES ".isreposource;.git;.gitignore")
67 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
68 SET(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/man;man")
70 #must come after all cpack settings!
73 ########################################################################
74 # Check and warn if cache generated on a different host is being reused
75 ########################################################################
77 execute_process(COMMAND hostname
78 OUTPUT_VARIABLE TMP_HOSTNAME
79 OUTPUT_STRIP_TRAILING_WHITESPACE)
80 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
82 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
83 is being reused! This could lead to inconsitencies; therefore, it is
84 recommended to regenerate the cache!")
86 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
87 "Hostname of the machine where the cache was generated.")
90 ########################################################################
91 # Fix stupid flags on Windows
92 ########################################################################
93 SET(SHARED_LIBS_DEFAULT ON)
94 IF( WIN32 AND NOT CYGWIN)
95 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
96 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
97 SET(SHARED_LIBS_DEFAULT OFF) #is currently not working on Windows
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 #- only set linker flag, if user didn't set them manual
197 #- cmake on windows doesn't support linker flags passed to target_link_libraries
198 # (cmake treats /openmp as \openmp library file) and no openmp linker flags are needed
199 if(NOT (WIN32 AND NOT CYGWIN))
200 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP)
201 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
202 set(OpenMP_SHARED_LINKER_FLAGS "")
204 if(NOT DEFINED OpenMP_LINKER_FLAGS)
205 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
207 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
208 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
214 "Compiler not supporting OpenMP. This might hurt your performance a lot, "
215 "in particular with GPUs. Try using a different compiler (Intel is good on x86) "
216 "if you can - for now we are proceeding by turning off OpenMP.")
217 set(GMX_OPENMP OFF CACHE STRING "Compiler does not support OpenMP." FORCE)
225 ########################################################################
226 # Set up binary and library suffixing
227 ########################################################################
228 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
229 set(GMX_LIBS_SUFFIX ""
230 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
231 if (GMX_DEFAULT_SUFFIX)
232 set(GMX_BINARY_SUFFIX "")
233 set(GMX_LIBS_SUFFIX "")
235 set(GMX_BINARY_SUFFIX "_mpi")
236 set(GMX_LIBS_SUFFIX "_mpi")
239 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
240 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
243 set (GMX_BINARY_SUFFIX "-openmm")
244 set (GMX_LIBS_SUFFIX "_openmm")
246 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
247 if (NOT SUFFIX_QUIETLY)
248 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
249 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
250 endif (NOT SUFFIX_QUIETLY)
251 else(GMX_DEFAULT_SUFFIX)
252 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
253 if (NOT SUFFIX_QUIETLY)
254 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
255 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
256 endif (NOT SUFFIX_QUIETLY)
257 endif(GMX_DEFAULT_SUFFIX)
258 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
262 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
264 if(GMX_SOFTWARE_INVSQRT)
265 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
266 endif(GMX_SOFTWARE_INVSQRT)
267 if(GMX_POWERPC_INVSQRT)
268 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
269 endif(GMX_POWERPC_INVSQRT)
271 ########################################################################
272 #Process MPI settings
273 ########################################################################
274 include(gmxManageMPI)
276 #######################################################################
277 # Check for options incompatible with OpenMM build #
278 #######################################################################
280 # we'll use the built-in fft to avoid unnecessary dependencies
281 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
282 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
283 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
284 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
285 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
288 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
291 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
292 set(GMX_THREAD_MPI OFF CACHE BOOL
293 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
294 endif(GMX_THREAD_MPI)
296 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
297 set(GMX_OPENMP OFF CACHE BOOL
298 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
300 if(GMX_SOFTWARE_INVSQRT)
301 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
302 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
303 endif(GMX_SOFTWARE_INVSQRT)
304 string(TOUPPER ${GMX_ACCELERATION} GMX_ACCELERATION)
305 if(NOT GMX_ACCELERATION STREQUAL "NONE")
306 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
307 set(GMX_ACCELERATION "none" CACHE STRING
308 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
311 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
314 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
316 # mark as advanced the unused variables
317 mark_as_advanced(FORCE GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
318 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
320 mark_as_advanced(CLEAR GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
321 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
327 ########################################################################
328 # Basic system tests (standard libraries, headers, functions, types) #
329 ########################################################################
330 include(CheckIncludeFiles)
331 check_include_files(string.h HAVE_STRING_H)
332 check_include_files(math.h HAVE_MATH_H)
333 check_include_files(limits.h HAVE_LIMITS_H)
334 check_include_files(memory.h HAVE_MEMORY_H)
335 check_include_files(unistd.h HAVE_UNISTD_H)
336 check_include_files(direct.h HAVE_DIRECT_H)
337 check_include_files(pwd.h HAVE_PWD_H)
338 check_include_files(stdint.h HAVE_STDINT_H)
339 check_include_files(stdlib.h HAVE_STDLIB_H)
340 check_include_files(pthread.h HAVE_PTHREAD_H)
341 check_include_files(dirent.h HAVE_DIRENT_H)
342 check_include_files(inttypes.h HAVE_INTTYPES_H)
343 check_include_files(regex.h HAVE_REGEX_H)
344 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
345 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
346 check_include_files(sys/time.h HAVE_SYS_TIME_H)
347 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
348 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
349 check_include_files(io.h HAVE_IO_H)
352 include(CheckFunctionExists)
353 check_function_exists(strcasecmp HAVE_STRCASECMP)
354 check_function_exists(strdup HAVE_STRDUP)
355 check_function_exists(vprintf HAVE_VPRINTF)
356 check_function_exists(memcmp HAVE_MEMCMP)
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(isnan HAVE_ISNAN)
362 check_function_exists(_isnan HAVE__ISNAN)
363 check_function_exists(fsync HAVE_FSYNC)
364 check_function_exists(_fileno HAVE__FILENO)
365 check_function_exists(fileno HAVE_FILENO)
366 check_function_exists(_commit HAVE__COMMIT)
367 check_function_exists(lstat HAVE_LSTAT)
368 check_function_exists(sigaction HAVE_SIGACTION)
370 include(CheckLibraryExists)
371 check_library_exists(m sqrt "" HAVE_LIBM)
372 check_library_exists(m cbrt "" HAVE_CBRT)
375 include(CheckTypeSize)
377 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
378 check_type_size("int" SIZEOF_INT)
379 check_type_size("long int" SIZEOF_LONG_INT)
380 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
381 check_type_size("off_t" SIZEOF_OFF_T)
382 check_type_size("void *" SIZEOF_VOIDP)
384 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
386 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
387 set(GMX_64_BIT FALSE)
388 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
390 # Check for some basic types that we *need*, so set these to int if they are not present
391 check_type_size(uid_t uid_t)
398 check_type_size(gid_t gid_t)
405 check_type_size(size_t size_t)
412 check_type_size(off_t off_t)
419 include(TestBigEndian)
420 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
425 ########################################################################
426 # Find external packages #
427 ########################################################################
428 if(UNIX AND NOT APPLE)
429 if(GMX_PREFER_STATIC_LIBS)
430 SET(CMAKE_FIND_LIBRARY_SUFFIXES .a ${CMAKE_FIND_LIBRARY_SUFFIXES})
431 if(SHARED_LIBS_DEFAULT)
432 if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request.
433 message(WARNING "Static libraries requested, and shared Gromacs libraries requested.")
434 elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off.
435 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
436 set(SHARED_LIBS_DEFAULT OFF)
441 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
443 option(GMX_XML "Use libxml2 to parse xml files" ON)
445 find_package(LibXml2)
448 include_directories(${LIBXML2_INCLUDE_DIR})
449 set(PKG_XML libxml-2.0)
450 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
455 option(GMX_GSL "Add support for gsl" OFF)
460 include_directories(${GSL_INCLUDE_DIR})
466 option(GMX_X11 "Use X window system" OFF)
469 # X11 includes/libraries are only set in the ngmx subdirectory!
476 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
478 set(THREAD_MPI_LIB thread_mpi)
480 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
481 endif(GMX_THREAD_MPI)
484 set(CUDA_BUILD_EMULATION OFF)
485 find_package(CUDA 3.1 REQUIRED)
486 add_definitions(-DGMX_OPENMM)
487 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
488 set(CUDA_VERBOSE_BUILD ON)
495 find_library(ACCELERATE_FRAMEWORK Accelerate)
496 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
503 if(WIN32 AND NOT CYGWIN)
504 set(GMX_NATIVE_WINDOWS 1)
507 # only bother with finding git and using version.h if the source is a git repo
508 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
510 # We need at least git v1.5.3 be able to parse git's date output. If not
511 # found or the version is too small, we can't generate version information.
514 # Find out the git version
515 if(GIT_FOUND AND NOT GIT_VERSION)
516 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
517 OUTPUT_VARIABLE _exec_out
518 OUTPUT_STRIP_TRAILING_WHITESPACE)
519 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
520 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
521 mark_as_advanced(GIT_VERSION)
524 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
525 message("No compatible git version found, won't be able to generate proper development version information.")
526 set(USE_VERSION_H OFF)
530 set(USE_VERSION_H OFF)
533 ########################################################################
534 # Generate development version info for cache
535 ########################################################################
536 # set(GEN_VERSION_INFO_INTERNAL "ON")
537 # include(gmxGenerateVersionString)
539 ########################################################################
540 # Our own GROMACS tests
541 ########################################################################
543 add_definitions( -DHAVE_CONFIG_H )
544 include_directories(${CMAKE_BINARY_DIR}/src)
545 include_directories(${CMAKE_BINARY_DIR}/include)
546 include_directories(${CMAKE_SOURCE_DIR}/include)
548 include(gmxTestInlineASM)
549 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
551 include(gmxSetBuildInformation)
552 gmx_set_build_information()
553 if(BUILD_CPU_FEATURES MATCHES "rdtscp")
554 # The timestep counter headers do not include config.h
555 add_definitions(-DHAVE_RDTSCP)
556 endif(BUILD_CPU_FEATURES MATCHES "rdtscp")
558 include(gmxTestFloatFormat)
559 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
560 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
561 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
563 include(gmxTestLargeFiles)
564 gmx_test_large_files(GMX_LARGEFILES)
565 check_function_exists(fseeko HAVE_FSEEKO)
567 include(gmxTestSignal)
568 gmx_test_sigusr1(HAVE_SIGUSR1)
570 include(gmxTestInline)
571 gmx_test_inline(INLINE_KEYWORD)
573 include(gmxTestRestrict)
574 gmx_test_inline(RESTRICT_KEYWORD)
576 include(gmxTestPipes)
577 gmx_test_pipes(HAVE_PIPES)
579 include(gmxTestIsfinite)
580 gmx_test_isfinite(HAVE_ISFINITE)
581 gmx_test__isfinite(HAVE__ISFINITE)
582 gmx_test__finite(HAVE__FINITE)
585 gmx_test_xdr(GMX_SYSTEM_XDR)
586 if(NOT GMX_SYSTEM_XDR)
587 set(GMX_INTERNAL_XDR 1)
588 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
589 endif(NOT GMX_SYSTEM_XDR)
591 # Process nonbonded accelerated kernels settings
592 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
593 if(${GMX_ACCELERATION} STREQUAL "NONE")
595 elseif(${GMX_ACCELERATION} STREQUAL "SSE2")
597 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
598 if(NOT GNU_SSE2_CFLAG)
599 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
600 endif(NOT GNU_SSE2_CFLAG)
602 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS)
603 if(NOT GNU_SSE2_CXXFLAG)
604 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
605 endif(NOT GNU_SSE2_CXXFLAG)
607 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
609 # Only test the include after we have tried to add the correct flag for SSE2 support
610 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${GROMACS_C_FLAGS})
612 if(NOT HAVE_EMMINTRIN_H)
613 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
614 endif(NOT HAVE_EMMINTRIN_H)
616 # The user should not be able to set this orthogonally to the acceleration
618 if (NOT ACCELERATION_QUIETLY)
619 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
622 elseif(${GMX_ACCELERATION} STREQUAL "SSE4.1")
624 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
625 if (NOT GNU_SSE4_CFLAG)
626 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS)
627 endif(NOT GNU_SSE4_CFLAG)
628 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
629 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
630 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
631 # intrinsics when SSE2 support is enabled, so we try that instead.
632 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
633 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
635 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
636 if (NOT GNU_SSE4_CXXFLAG)
637 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS)
638 endif(NOT GNU_SSE4_CXXFLAG)
639 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
640 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
641 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
642 # intrinsics when SSE2 support is enabled, so we try that instead.
643 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
644 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
646 # This must come after we have added the -msse4.1 flag on some platforms.
647 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${GROMACS_C_FLAGS})
649 if(NOT HAVE_SMMINTRIN_H)
650 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
651 endif(NOT HAVE_SMMINTRIN_H)
653 # The user should not be able to set this orthogonally to the acceleration
654 set(GMX_X86_SSE4_1 1)
656 if (NOT ACCELERATION_QUIETLY)
657 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
660 elseif(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_ACCELERATION} STREQUAL "AVX_256")
662 # Set the AVX compiler flag for both these choices!
664 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" GROMACS_C_FLAGS)
665 if (NOT GNU_AVX_CFLAG)
666 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" GROMACS_C_FLAGS)
667 endif (NOT GNU_AVX_CFLAG)
668 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
669 message(WARNING "No C AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
670 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
672 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" GROMACS_CXX_FLAGS)
673 if (NOT GNU_AVX_CXXFLAG)
674 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" GROMACS_CXX_FLAGS)
675 endif (NOT GNU_AVX_CXXFLAG)
676 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
677 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
678 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
680 # Only test the header after we have tried to add the flag for AVX support
681 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${GROMACS_C_FLAGS})
683 if(NOT HAVE_IMMINTRIN_H)
684 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
685 endif(NOT HAVE_IMMINTRIN_H)
687 # AMD says we should include x86intrin.h for FMA support, but MSVC seems to do fine without it, so don't require it.
688 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${GROMACS_C_FLAGS})
690 # The user should not be able to set this orthogonally to the acceleration
691 set(GMX_X86_SSE4_1 1)
694 # But just enable one of the choices internally...
695 if(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA")
696 set(GMX_X86_AVX_128_FMA 1)
697 if (NOT ACCELERATION_QUIETLY)
698 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
701 # If we are not doing AVX_128, it must be AVX_256...
702 set(GMX_X86_AVX_256 1)
703 if (NOT ACCELERATION_QUIETLY)
704 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
708 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
710 # Fortran is temporarily disabled while we push in nbNxN kernels.
711 # We need to fake it a bit here to avoid jenkins build errors!
712 # add_definitions(-DGMX_FORTRAN)
714 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
715 # GMX_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
716 if (NOT ACCELERATION_QUIETLY)
717 message(STATUS "Configuring for BlueGene")
720 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
721 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
722 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
723 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
724 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
725 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
726 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
727 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
728 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
729 # Access to /etc/passwd is not available on the back end of BlueGene,
730 # despite being detected by CMake. This can cause linker warnings
731 # about harmless things in src/gmxlib/string2.h.
733 # The automatic testing for endianness does not work for the BlueGene cross-compiler
734 set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
735 set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE)
736 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
738 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
739 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
740 else(${GMX_ACCELERATION} STREQUAL "NONE")
741 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, Fortran, BlueGene, Power6")
742 endif(${GMX_ACCELERATION} STREQUAL "NONE")
743 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
745 if(GMX_FORTRAN OR GMX_POWER6)
747 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).")
748 endif(GMX_THREAD_MPI)
749 enable_language(Fortran)
750 include(FortranCInterface)
751 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
752 if(extra_under_score)
754 endif(extra_under_score)
756 set(prefix "${prefix} ##")
759 set(suffix "## ${suffix}")
761 set(extrasuffix "${suffix}${extrasuffix}")
765 # Don't know if this is needed, but it can't hurt
766 set(extrasuffix "## ${extrasuffix}")
771 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
772 set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
774 set(F77_FUNCDEF "${prefix} name ${suffix}")
775 set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
777 else(GMX_FORTRAN OR GMX_POWER6)
778 set(F77_FUNCDEF "name ## _")
779 set(F77_FUNCDEF_ "name ## _")
780 endif(GMX_FORTRAN OR GMX_POWER6)
782 # Process QM/MM Settings
783 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
784 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
785 set(GMX_QMMM_GAUSSIAN 1)
786 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
787 set(GMX_QMMM_MOPAC 1)
788 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
789 set(GMX_QMMM_GAMESS 1)
790 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
792 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
794 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
795 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
796 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
798 # Process FFT library settings - if not OpenMM build
799 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
802 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
804 find_package(FFTW 3 COMPONENTS fftw)
806 find_package(FFTW 3 COMPONENTS fftwf)
809 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)!")
810 endif(NOT FFTW_FOUND)
811 include_directories(${FFTW_INCLUDE_DIRS})
812 set(FFT_LIBRARIES ${FFTW_LIBRARIES})
813 set(PKG_FFT "${FFTW_PKG}")
817 if (${GMX_ACCELERATION} STREQUAL "SSE" AND NOT FFTW_HAVE_SSE)
818 message(WARNING "The fftw library found is compiled without SSE support, which makes it slow. Consider recompiling it or contact your admin")
819 endif (${GMX_ACCELERATION} STREQUAL "SSE" AND NOT FFTW_HAVE_SSE)
821 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
822 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
823 find_package(MKL REQUIRED)
824 include_directories(${MKL_INCLUDE_DIR})
825 set(FFT_LIBRARIES ${MKL_LIBRARIES})
826 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
831 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
832 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
833 # set(GMX_FFT_ACML 1)
834 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
835 MESSAGE(STATUS "Using internal FFT library - fftpack")
836 set(GMX_FFT_FFTPACK 1)
837 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
838 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
839 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
841 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
842 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
843 # MKL has BLAS/LAPACK routines
844 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
845 if(GMX_EXTERNAL_BLAS)
847 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
849 set(BLAS_FIND_QUIETLY ON)
852 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
854 MESSAGE(STATUS "Using internal BLAS library")
855 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
858 endif(GMX_EXTERNAL_BLAS)
859 if(GMX_EXTERNAL_LAPACK)
861 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
862 else(GMX_LAPACK_USER)
863 set(LAPACK_FIND_QUIETLY ON)
866 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
868 MESSAGE(STATUS "Using internal LAPACK library")
869 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
871 endif(GMX_LAPACK_USER)
872 endif(GMX_EXTERNAL_LAPACK)
874 mark_as_advanced(GMX_EXTERNAL_LAPACK)
875 mark_as_advanced(GMX_EXTERNAL_BLAS)
877 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
880 if(CYGWIN OR NOT WIN32)
881 # Native Windows does not have, nor need dlopen
882 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
883 include(gmxTestdlopen)
884 gmx_test_dlopen(HAVE_DLOPEN)
887 # so, should we use plug-ins?
888 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
891 "Found the ability to use plug-ins when building shared libaries, "
892 "so will compile to use plug-ins (e.g. to read VMD-supported file "
895 if(NOT GMX_VMD_PLUGIN_PATH)
898 set(GMX_USE_PLUGINS ON)
899 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
900 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
904 endif(GMX_LOAD_PLUGINS)
905 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
907 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
908 if(NOT CMAKE_CROSSCOMPILING)
909 option(GMX_BUILD_MANPAGES "Build man pages" ON)
911 message(STATUS "Building the man pages is not available when "
912 "cross-compiling the developer version from git")
915 #make sure source package contains all man pages
916 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
917 message(FATAL_ERROR "Man pages are missing from source package.")
920 mark_as_advanced(GMX_BUILD_MANPAGES)
922 # Math and thread libraries must often come after all others when linking...
924 list(APPEND GMX_EXTRA_LIBRARIES m)
928 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
929 "Path to swindirect.h")
930 include_directories(${COREWRAP_INCLUDE_DIR})
933 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
934 # these are set after everything else
935 if (NOT DEFINED GROMACS_C_FLAGS_SET)
936 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
938 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
939 "Flags used by the compiler during all build types" FORCE)
940 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
941 "Flags used by the compiler during all build types" FORCE)
942 set(CMAKE_EXE_LINKER_FLAGS
943 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
944 CACHE STRING "Linker flags for creating executables" FORCE)
945 set(CMAKE_SHARED_LINKER_FLAGS
946 "${GROMACS_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}"
947 CACHE STRING "Linker flags for creating shared libraries" FORCE)
948 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
950 ######################################
951 # Output compiler and CFLAGS used
952 ######################################
953 execute_process(COMMAND ${CMAKE_C_COMPILER} --version RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
954 #try executing just the compiler command if that failed...
956 execute_process(COMMAND ${CMAKE_C_COMPILER} RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
958 string(LENGTH "${CC_VERSION}" len)
960 string(REGEX MATCH "[^\n]*" CC_VERSION "${CC_VERSION}")
963 set(BUILD_COMPILER "@CMAKE_C_COMPILER@ @CMAKE_C_COMPILER_ID@ @CC_VERSION@")
964 set(BUILD_CFLAGS "@CMAKE_C_FLAGS@")
965 if(CMAKE_BUILD_TYPE STREQUAL "Debug")
966 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_DEBUG@")
967 elseif(CMAKE_BUILD_TYPE STREQUAL "Release")
968 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELEASE@")
969 elseif(CMAKE_BUILD_TYPE STREQUAL "MinSizeRel")
970 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_MINSIZEREL@")
971 elseif(CMAKE_BUILD_TYPE STREQUAL "RelWithDebInfo")
972 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELWITHDEBINFO@")
976 ########################################################################
977 # Specify install locations and which subdirectories to process #
978 ########################################################################
979 if (GMX_USE_RELATIVE_INSTALL_PATH)
980 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
981 mark_as_advanced(GMX_INSTALL_PREFIX)
983 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
986 if ( NOT DEFINED GMXLIB )
989 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
990 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
991 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
992 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
993 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
995 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
997 ##################################################################
998 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
999 ##################################################################
1000 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1001 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1002 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1003 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1004 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1007 add_subdirectory(share)
1008 add_subdirectory(include)
1009 add_subdirectory(src)
1010 add_subdirectory(scripts)
1012 #######################
1014 #######################
1016 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1017 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1019 ###########################
1020 ADD_CUSTOM_TARGET(uninstall
1021 "${CMAKE_COMMAND}" -P
1022 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1023 ###########################
1026 ########################################################################
1028 ########################################################################
1031 mark_as_advanced(BUILD_TESTING)
1034 add_subdirectory(tests)