X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=CMakeLists.txt;h=518075271bc707960b3fc50903973a9449c5c230;hb=f96c75f8bf670572fd73c8ecb2695dfb06697fd8;hp=c084cff9793cd35d57ca0c01b10fcae07153bf43;hpb=7857664e4136569f7bc4d53458a68e85c620dc54;p=unres.git diff --git a/CMakeLists.txt b/CMakeLists.txt index c084cff..5180752 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -28,14 +28,15 @@ get_filename_component (Fortran_COMPILER_NAME ${CMAKE_Fortran_COMPILER} NAME) # Altough cmake enables you to set some compiler definitions it seems by default they are ignored. # This is a workaround to pass compiler definitions (preprocesor flags) to fortran compilers like ifort -SET(CMAKE_Fortran_COMPILE_OBJECT " ${CMAKE_START_TEMP_FILE} -o ${CMAKE_END_TEMP_FILE}") +SET(CMAKE_Fortran_COMPILE_OBJECT " ${CMAKE_START_TEMP_FILE} -c -o ${CMAKE_END_TEMP_FILE}") #set(CPPFLAGS "-DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DSPLITELE -DLANGO -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) #add_definitions( ${CPPFLAGS} ) # make sure that the default is a RELEASE if (NOT CMAKE_BUILD_TYPE) - set (CMAKE_BUILD_TYPE RELEASE CACHE STRING "Choose the type of build, options are: None Debug Release." FORCE) + set (CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: None Debug Release." FORCE) + set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "None" "Debug" "Release" ) endif (NOT CMAKE_BUILD_TYPE) #======================================= @@ -44,28 +45,50 @@ endif (NOT CMAKE_BUILD_TYPE) # Set force field if (NOT UNRES_FF) - set(UNRES_FF "GAB" "E0LL2Y" CACHE STRING "Choose the force field, options are: GAB E0LL2Y" ) - #message ( "Please set the Force field (UNRES_FF) to : GAB, 0ELE" ) + set(UNRES_MD_FF "GAB" CACHE STRING "Choose the force field, options are: GAB E0LL2Y" ) + set_property(CACHE UNRES_MD_FF PROPERTY STRINGS "GAB" "E0LL2Y") endif (NOT UNRES_FF) +# Set CSA version force field +if (NOT UNRES_CSA_FF) + set(UNRES_CSA_FF "4P" CACHE STRING "Choose the CSA version force field, options are: CASP3 ALPHA BETA ALPHABETA CASP5 3P 4P" ) + set_property(CACHE UNRES_CSA_FF PROPERTY STRINGS "CASP3" "ALPHA" "BETA" "ALPHABETA" "CASP5" "3P" "4P" ) +endif (NOT UNRES_CSA_FF) + # Use of MPI library (default ON) option(UNRES_WITH_MPI "Choose whether or not to use MPI library" ON ) + +# Piasek cluster devel stuff +option(UNRES_NA_MMCE "Kompilujemy na mmmce?" OFF ) + + #================================= # MPI stuff #================================= +# Note for the future - use finde package to get MPI +find_package(MPI) + +#if(MPI_LIBRARY) + +#MPI_INCLUDE_PATH + + if(MPIF_LOCAL_DIR) find_library(MPIF_LIBRARY NAMES libmpich.a NO_DEFAULT_PATH PATHS ${MPIF_LOCAL_DIR}/lib) find_path( MPIF_INCLUDE_DIRECTORIES NAMES mpif.h NO_DEFAULT_PATH PATHS ${MPIF_LOCAL_DIR}/include ) else(MPIF_LOCAL_DIR) - find_library(MPIF_LIBRARY NAMES mpich PATHS + find_library(MPIF_LIBRARY NAMES mpi mpich PATHS + ${MPI_LIBRARY} + ${MPI_EXTRA_LIBRARY} /users/local/mpi64/mpich-1.2.7p1/lib /usr/lib /usr/local/lib /usr/local/mpi/lib ) find_path( MPIF_INCLUDE_DIRECTORIES NAMES mpif.h PATHS + ${MPI_INCLUDE_PATH} /users/local/mpi64/mpich-1.2.7p1/include /usr/include /usr/local/include @@ -78,10 +101,10 @@ set( MPIF_LIBRARIES ${MPIF_LIBRARY}) if ( MPIF_INCLUDE_DIRECTORIES ) set( MPIF_FOUND TRUE ) - message("MPIF found") + message("MPI found") else ( MPIF_INCLUDE_DIRECTORIES ) set( MPIF_FOUND FALSE ) - message("MPIF not found - disabling MPI compile flags ") + message("MPI not found - disabling MPI compile flags ") set ( UNRES_WITH_MPI "OFF") endif ( MPIF_INCLUDE_DIRECTORIES ) @@ -90,15 +113,78 @@ if (MPIF_FOUND) message("MPIF_INCLUDE_DIRECTORIES=${MPIF_INCLUDE_DIRECTORIES}" ) endif(MPIF_FOUND) + + +#====================================== +# Detect system architecture +#======================================= + +if( CMAKE_SIZEOF_VOID_P EQUAL 4 ) + set(architektura "32") +else (CMAKE_SIZEOF_VOID_P EQUAL 4) + set(architektura "64") +endif( CMAKE_SIZEOF_VOID_P EQUAL 4 ) + +message("Detected ${architektura}-bit architecture") + +#======================================= +# Find other libraries +#======================================= + +# used by unres/src_MIN +find_package (Threads) + + + #======================================= # Create diractories for build targets #======================================= -execute_process(COMMAND ${CMAKE_COMMAND} -E make_directory ${CMAKE_BINARY_DIR}/bin/unres/MD ) +#execute_process(COMMAND ${CMAKE_COMMAND} -E make_directory ${CMAKE_BINARY_DIR}/bin/unres/MD ) #======================================= # Add source files #======================================= -add_subdirectory(source/unres/src_MD) +add_subdirectory(source/lib/xdrf) + + +if(UNRES_NA_MMCE) + + if(UNRES_WITH_MPI) + # Brak MPI dla gfortrana, wiec tylko na ifort sie skompiluje + if (Fortran_COMPILER_NAME STREQUAL "ifort") + add_subdirectory(source/unres/src_MD) + add_subdirectory(source/unres/src_MD-M) + add_subdirectory(source/unres/src_CSA) + add_subdirectory(source/cluster/wham/src) + add_subdirectory(source/cluster/wham/src-M) + endif (Fortran_COMPILER_NAME STREQUAL "ifort") + else() + add_subdirectory(source/unres/src_MD) + # src_MD-M doesn't work yet witout MPI + # add_subdirectory(source/unres/src_MD-M) + endif() + add_subdirectory(source/unres/src_MIN) + add_subdirectory(source/cluster/unres/src) + add_subdirectory(source/xdrfpdb/src) + add_subdirectory(source/xdrfpdb/src-M) + +else() + + add_subdirectory(source/unres/src_MD) + if(UNRES_WITH_MPI) + add_subdirectory(source/unres/src_MD-M) + add_subdirectory(source/unres/src_CSA) + add_subdirectory(source/wham/src) + add_subdirectory(source/wham/src-M) + add_subdirectory(source/cluster/wham/src) + add_subdirectory(source/cluster/wham/src-M) + endif(UNRES_WITH_MPI) + add_subdirectory(source/unres/src_MIN) + add_subdirectory(source/cluster/unres/src) + add_subdirectory(source/xdrfpdb/src) + add_subdirectory(source/xdrfpdb/src-M) + +endif(UNRES_NA_MMCE)