1 cmake_minimum_required(VERSION 2.6)
5 # PROJECT_VERSION should have the following structure:
6 # VERSION[-dev-SUFFIX] where the VERSION can have any form and the suffix
7 set(PROJECT_VERSION "4.5-beta3"
8 CACHE STRING "Gromacs version string")
10 # Cmake modules/macros are in a subdirectory to keep this file cleaner
11 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
13 if(NOT CMAKE_BUILD_TYPE)
14 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel." FORCE)
15 endif(NOT CMAKE_BUILD_TYPE)
19 ########################################################################
20 # Fix stupid flags on MSVC
21 ########################################################################
22 IF(CMAKE_GENERATOR MATCHES "Visual Studio")
23 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
24 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
25 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
26 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
27 ENDIF(CMAKE_GENERATOR MATCHES "Visual Studio")
29 set(GMX_EXTRA_LIBRARIES)
31 ######################################################################
33 # these need ot be done early (before further tests).
34 #####################################################################
36 include(CheckCCompilerFlag)
37 include(CheckCXXCompilerFlag)
42 ########################################################################
43 # User input options #
44 ########################################################################
45 option(GMX_DOUBLE "Use double precision" OFF)
46 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
47 option(GMX_THREADS "Build a parallel (threaded-based) version of GROMACS)" ON)
48 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
49 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
50 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library" OFF)
51 set(GMX_ACCELERATION "auto"
52 CACHE STRING "Accelerated kernels. Pick one of: none, SSE, BlueGene, Power6, ia64, altivec")
54 set(GMX_FFT_LIBRARY "fftw3"
55 CACHE STRING "FFT library choices: fftw3,fftw2,mkl,fftpack[built-in]")
56 option(GMX_DISABLE_FFTW_MEASURE
57 "Do not optimize FFTW setups (not needed with SSE)" OFF)
58 set(GMX_QMMM_PROGRAM "none"
59 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
60 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
61 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI)" OFF)
62 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
63 option(GMX_DLOPEN "Compile with dlopen, needed to read VMD supported file formats" ON)
64 mark_as_advanced(GMX_MPI_IN_PLACE)
67 option(GMX_IA32_ASM "Add SSE assembly files for IA32" OFF)
68 option(GMX_X86_64_ASM "Add SSE assembly files for X86_64" OFF)
70 option(USE_VERSION_H "Generate development version string/information" ON)
72 option(GMX_DEFAULT_SUFFIX "Use default GROMACS suffixes" ON)
73 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for doubule).")
74 set(GMX_LIBS_SUFFIX ""
75 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for mpi, _mpi_d for mpi and double).")
76 if (GMX_DEFAULT_SUFFIX)
78 set(GMX_LIBS_SUFFIX "_mpi")
81 set (GMX_BINARY_SUFFIX "_d")
82 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
84 endif(GMX_DEFAULT_SUFFIX)
88 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
90 if(GMX_SOFTWARE_INVSQRT)
91 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
92 endif(GMX_SOFTWARE_INVSQRT)
94 ########################################################################
96 ########################################################################
99 There are known problems with some MPI implementations:
100 OpenMPI version < 1.4.1
101 MVAPICH2 version <= 1.4.1 *")
103 #message(FATAL_ERROR "Thread-based parallelization conflicts with MPI.")
104 set(GMX_THREADS OFF CACHE BOOL
105 "Thread-based parallelization conflicts with MPI." FORCE)
109 set(GROMACS_C_FLAGS ${GROMACS_FLAGS} ${MPI_COMPILE_FLAGS})
110 set(GROMACS_LINKER_FLAGS ${GROMACS_LINKER_FLAGS} ${MPI_LINK_FLAGS})
112 include_directories(${MPI_INCLUDE_PATH})
113 list(APPEND GMX_EXTRA_LIBRARIES ${MPI_LIBRARIES})
114 add_definitions( -DMPI ) #for FAHCORE
115 include(gmxTestMPI_IN_PLACE)
116 if (GMX_MPI_IN_PLACE)
117 gmx_test_mpi_in_place(MPI_IN_PLACE_EXISTS)
118 endif (GMX_MPI_IN_PLACE)
120 message(FATAL_ERROR "MPI support requested, but no MPI compiler found.")
122 include(gmxTestCatamount)
123 gmx_test_catamount(GMX_CRAY_XT3)
125 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_CRAY_XT3")
130 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_LIB_MPI")
134 #######################################################################
135 # Check for options incompatible with OpenMM build #
136 #######################################################################
138 cmake_minimum_required(VERSION 2.6.4)
139 # we'll use the built-in fft to avoid unnecessary dependencies
140 set (GMX_FFT_LIBRARY "fftpack")
142 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
145 message(STATUS "Threads not compatible with OpenMM build, disabled")
148 if(GMX_SOFTWARE_INVSQRT)
149 set(GMX_SOFTWARE_INVSQRT OFF)
150 endif(GMX_SOFTWARE_INVSQRT)
151 if(NOT GMX_ACCELERATION MATCHES "auto|none|None|NONE" OR NOT ${GMX_ACCELERATION} STREQUAL "")
152 message(WARNING "The OpenMM build does not support other acceleration modes!")
153 set(GMX_ACCELERATION "none")
156 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
161 ########################################################################
162 # Basic system tests (standard libraries, headers, functions, types) #
163 ########################################################################
164 include(CheckIncludeFiles)
165 check_include_files(string.h HAVE_STRING_H)
166 check_include_files(math.h HAVE_MATH_H)
167 check_include_files(limits.h HAVE_LIMITS_H)
168 check_include_files(memory.h HAVE_MEMORY_H)
169 check_include_files(unistd.h HAVE_UNISTD_H)
170 check_include_files(pwd.h HAVE_PWD_H)
171 check_include_files(stdint.h HAVE_STDINT_H)
172 check_include_files(stdlib.h HAVE_STDLIB_H)
173 check_include_files(pthread.h HAVE_PTHREAD_H)
174 check_include_files(dirent.h HAVE_DIRENT_H)
175 check_include_files(inttypes.h HAVE_INTTYPES_H)
176 check_include_files(regex.h HAVE_REGEX_H)
177 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
178 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
179 check_include_files(sys/time.h HAVE_SYS_TIME_H)
180 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
181 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
183 check_include_files(xmmintrin.h HAVE_XMMINTRIN_H)
184 check_include_files(emmintrin.h HAVE_EMMINTRIN_H)
185 check_include_files(pmmintrin.h HAVE_PMMINTRIN_H)
186 check_include_files(smmintrin.h HAVE_SMMINTRIN_H)
187 check_include_files(io.h HAVE_IO_H)
190 include(CheckFunctionExists)
191 check_function_exists(strcasecmp HAVE_STRCASECMP)
192 check_function_exists(strdup HAVE_STRDUP)
193 check_function_exists(vprintf HAVE_VPRINTF)
194 check_function_exists(memcmp HAVE_MEMCMP)
195 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
196 check_function_exists(memalign HAVE_MEMALIGN)
197 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
198 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
199 check_function_exists(isnan HAVE_ISNAN)
200 check_function_exists(_isnan HAVE__ISNAN)
201 check_function_exists(isfinite HAVE_ISFINITE)
202 check_function_exists(_isfinite HAVE__ISFINITE)
203 check_function_exists(fsync HAVE_FSYNC)
204 check_function_exists(_fileno HAVE__FILENO)
205 check_function_exists(fileno HAVE_FILENO)
206 check_function_exists(_commit HAVE__COMMIT)
208 include(CheckLibraryExists)
209 check_library_exists(m sqrt "" HAVE_LIBM)
210 check_library_exists(m cbrt "" HAVE_CBRT)
213 include(CheckTypeSize)
215 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
216 check_type_size("int" SIZEOF_INT)
217 check_type_size("long int" SIZEOF_LONG_INT)
218 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
219 check_type_size("off_t" SIZEOF_OFF_T)
220 check_type_size("void *" SIZEOF_VOIDP)
222 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
224 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
225 set(GMX_64_BIT FALSE)
226 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
228 # Check for some basic types that we *need*, so set these to int if they are not present
229 check_type_size(uid_t uid_t)
236 check_type_size(gid_t gid_t)
243 check_type_size(size_t size_t)
250 check_type_size(off_t off_t)
257 include(TestBigEndian)
258 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
263 ########################################################################
264 # Find external packages #
265 ########################################################################
267 find_package(LibXml2)
270 include_directories(${LIBXML2_INCLUDE_DIR})
271 set(PKG_XML libxml-2.0)
272 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
277 # X11 includes/libraries are only set in the ngmx subdirectory!
283 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREADS")
285 set(THREAD_MPI_LIB thread_mpi)
287 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
288 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
289 message(FATAL_ERROR "FFTW2 can't be used with threads. Try fftw3 or mkl.")
294 set(CUDA_BUILD_EMULATION OFF)
295 find_package(CUDA 3.1 REQUIRED)
296 add_definitions(-DGMX_OPENMM)
297 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
298 set(CUDA_VERBOSE_BUILD ON)
304 find_library(ACCELERATE_FRAMEWORK Accelerate)
305 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
308 # only bother with finding git and using version.h if the source is a git repo
309 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
311 # We need at least git v1.5.1 be able to parse git's date output. If not
312 # fund or the version is too small, we can't generate version information.
313 find_package(Git 1.5.1)
314 # this should at some point become VERSION_LESS
315 if(NOT Git_FOUND OR Git_VERSION STRLESS "1.5.1")
316 message("No compatible git version found, won't be able to generate proper development version information.")
320 set(USE_VERSION_H OFF)
324 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS})
327 ########################################################################
328 # Generate development version info for cache
329 ########################################################################
330 # set(GEN_VERSION_INFO_INTERNAL "ON")
331 # include(gmxGenerateVersionString)
333 ########################################################################
334 # Our own GROMACS tests
335 ########################################################################
337 add_definitions( -DHAVE_CONFIG_H )
338 include_directories(${CMAKE_BINARY_DIR}/src)
339 include_directories(${CMAKE_SOURCE_DIR}/include)
341 include(gmxCheckBuildUserTime)
342 gmx_check_build_user_time(BUILD_TIME BUILD_USER BUILD_MACHINE)
344 include(gmxTestFloatFormat)
345 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
346 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
347 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
349 include(gmxTestLargeFiles)
350 gmx_test_large_files(GMX_LARGEFILES)
351 check_function_exists(fseeko HAVE_FSEEKO)
353 include(gmxTestSignal)
354 gmx_test_retsigtype(RETSIGTYPE)
356 include(gmxTestInline)
357 gmx_test_inline(INLINE_KEYWORD)
359 include(gmxTestRestrict)
360 gmx_test_inline(RESTRICT_KEYWORD)
362 include(gmxTestPipes)
363 gmx_test_pipes(HAVE_PIPES)
365 include(gmxTestInlineASM)
366 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
367 gmx_test_inline_asm_msvc_x86(GMX_X86_MSVC_INLINE_ASM)
369 # turn on SSE if supported with reasonable defaults.
370 if (${GMX_ACCELERATION} STREQUAL "auto")
371 if(CMAKE_SYSTEM_PROCESSOR MATCHES "^(i.86|x86|x64|x86_64|AMD64|amd64)")
373 set(GMX_ACCELERATION "SSE" CACHE STRING "Accelerated kernels. Pick one of: none, SSE, BlueGene, Power6, ia64, altivec" FORCE)
376 set(GMX_X86_64_ASM ON CACHE BOOL "Add SSE assembly files for x86_64" FORCE)
378 set(GMX_IA32_ASM ON CACHE BOOL "Add SSE assembly files for i386" FORCE)
381 # Determine the assembler/compiler to use
383 set(GMX_ACCELERATION "none" CACHE STRING "Accelerated kernels. Pick one of: none, SSE, BlueGene, Power6, ia64, altivec" FORCE)
385 endif (${GMX_ACCELERATION} STREQUAL "auto")
389 gmx_test_xdr(GMX_SYSTEM_XDR)
390 if(NOT GMX_SYSTEM_XDR)
391 set(GMX_INTERNAL_XDR 1)
392 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
393 endif(NOT GMX_SYSTEM_XDR)
395 if(GMX_FORTRAN OR GMX_POWER6)
396 enable_language(Fortran)
397 include(FortranCInterface)
398 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
399 if(extra_under_score)
401 endif(extra_under_score)
404 set(F77_FUNCDEF "${prefix} ## NAME ## ${suffix}")
405 set(F77_FUNCDEF_ "${prefix} ## NAME ## ${suffix}${extrasuffix}")
407 set(F77_FUNCDEF "${prefix} ## name ## ${suffix}")
408 set(F77_FUNCDEF_ "${prefix} ## name ## ${suffix}${extrasuffix}")
410 else(GMX_FORTRAN OR GMX_POWER6)
411 set(F77_FUNCDEF "name ## _")
412 set(F77_FUNCDEF_ "name ## _")
413 endif(GMX_FORTRAN OR GMX_POWER6)
416 # Process nonbonded accelerated kernels settings
417 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
418 if(${GMX_ACCELERATION} STREQUAL "NONE")
420 elseif(${GMX_ACCELERATION} STREQUAL "SSE")
422 if(CMAKE_GENERATOR MATCHES "Visual Studio")
423 option(GMX_ASM_USEASM-NASM "Use Nasm for assembly instead of compiler (necessary on windows)" ON)
424 else(CMAKE_GENERATOR MATCHES "Visual Studio")
425 option(GMX_ASM_USEASM-NASM "Use Nasm for assembly instead of compiler (necessary on windows)" OFF)
426 endif(CMAKE_GENERATOR MATCHES "Visual Studio")
428 # for 32-bit compiles, we might need to turn on sse
429 CHECK_C_COMPILER_FLAG("-msse2" XFLAGS_SSE)
431 set(GROMACS_C_FLAGS "-msse2 ${GROMACS_C_FLAGS}")
433 CHECK_CXX_COMPILER_FLAG("-msse2" XXFLAGS_SSE)
435 set(GROMACS_CXX_FLAGS "-msse2 ${GROMACS_CXX_FLAGS}")
437 endif (NOT GMX_64_BIT)
445 elseif(GMX_X86_64_ASM)
447 set(GMX_X86_64_SSE2 1)
449 set(GMX_X86_64_SSE 1)
453 # if(HAVE_PMMINTRIN_H)
455 # endif(HAVE_PMMINTRIN_H)
456 # if(HAVE_SMMINTRIN_H)
458 # endif(HAVE_SMMINTRIN_H)
460 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
462 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
464 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
466 elseif(${GMX_ACCELERATION} STREQUAL "IA64")
468 set(DISABLE_WATERWATER_NLIST 1)
469 set(DISABLE_WATER_NLIST 1)
470 elseif(${GMX_ACCELERATION} STREQUAL "ALTIVEC")
471 check_include_files(altivec.h HAVE_ALTIVEC_H)
473 set(GMX_PPC_ALTIVEC 1)
474 endif(HAVE_ALTIVEC_H)
475 else(${GMX_ACCELERATION} STREQUAL "NONE")
476 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of none, SSE, Fortran, BlueGene, Power6, ia64, altivec")
477 endif(${GMX_ACCELERATION} STREQUAL "NONE")
485 # Process QM/MM Settings
486 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
487 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
488 set(GMX_QMMM_GAUSSIAN 1)
489 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
490 set(GMX_QMMM_MOPAC 1)
491 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
492 set(GMX_QMMM_GAMESS 1)
493 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
495 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
497 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
498 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
499 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
501 # Process FFT library settings - if not OpenMM build
502 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
505 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
506 # MESSAGE(STATUS "Using external FFT library - fftw3")
508 find_package(FFTW3 REQUIRED)
509 include_directories(${FFTW3_INCLUDE_DIR})
510 set(FFT_LIBRARIES ${FFTW3_LIBRARIES})
513 find_package(FFTW3F REQUIRED)
514 include_directories(${FFTW3F_INCLUDE_DIR})
515 set(FFT_LIBRARIES ${FFTW3F_LIBRARIES})
516 set(PKG_FFT "fftw3f")
519 if(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
520 MESSAGE(FATAL_ERROR "Cannot find fftw3 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
521 endif(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
525 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
526 # MESSAGE(STATUS "Using external FFT library - fftw2")
528 find_package(FFTW2 REQUIRED)
530 find_package(FFTW2F REQUIRED)
534 MESSAGE(FATAL_ERROR "Cannot find fftw2 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
535 endif(NOT FFTW2_FOUND)
536 include_directories(${FFTW2_INCLUDE_DIR})
537 set(FFT_LIBRARIES ${FFTW2_LIBRARIES})
538 set(PKG_FFT_LIBS ${FFTW2_LIBRARIES})
540 if("${FFTW2_LIBRARIES}" MATCHES "dfftw")
541 set(FFTW2_NAME_DFFTW 1)
542 elseif("${FFTW2_LIBRARIES}" MATCHES "sfftw")
543 set(FFTW2_NAME_SFFTW 1)
544 else("${FFTW2_LIBRARIES}" MATCHES "dfftw")
545 set(FFTW2_NAME_FFTW 1)
546 endif("${FFTW2_LIBRARIES}" MATCHES "dfftw")
549 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
550 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
551 find_package(MKL REQUIRED)
552 include_directories(${MKL_INCLUDE_DIR})
553 set(FFT_LIBRARIES ${MKL_LIBRARIES})
554 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
559 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
560 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
561 # set(GMX_FFT_ACML 1)
562 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
563 MESSAGE(STATUS "Using internal FFT library - fftpack")
564 set(GMX_FFT_FFTPACK 1)
565 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
566 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, fftw2, mkl, acml, fftpack")
567 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
569 # MKL has BLAS/LAPACK routines
570 if(HAVE_MKL OR ACCELERATE_FRAMEWORK)
571 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
572 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
573 else(HAVE_MKL OR ACCELERATE_FRAMEWORK)
574 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external LAPACK instead of built-in")
575 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in")
576 endif(HAVE_MKL OR ACCELERATE_FRAMEWORK)
578 # Math and thread libraries must often come after all others when linking...
580 list(APPEND GMX_EXTRA_LIBRARIES m)
586 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
587 "Path to swindirect.h")
588 include_directories(${COREWRAP_INCLUDE_DIR})
591 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
592 # these are set after everything else
593 if (NOT DEFINED GROMACS_C_FLAGS_SET)
594 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
596 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
597 "Flags used by the compiler during all build types" FORCE)
598 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
599 "Flags used by the compiler during all build types" FORCE)
600 set(CMAKE_EXE_LINKER_FLAGS
601 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
602 CACHE STRING "Linker flags" FORCE)
603 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
605 ########################################################################
606 # Specify install locations and which subdirectories to process #
607 ########################################################################
608 set(LIB_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/lib)
609 set(BIN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/bin)
610 set(DATA_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/gromacs)
611 set(MAN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/man)
612 set(INCL_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/include)
614 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
617 add_subdirectory(share)
618 add_subdirectory(include)
619 add_subdirectory(man)
620 add_subdirectory(src)
621 add_subdirectory(scripts)
623 #######################
625 #######################
627 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
628 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
630 ###########################
631 ADD_CUSTOM_TARGET(uninstall
632 "${CMAKE_COMMAND}" -P
633 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
634 ###########################
637 ########################################################################
639 ########################################################################
642 add_test(TestBuildAll make)
644 add_subdirectory(tests)