# # CMake project file for UNRES # cmake_minimum_required(VERSION 2.8) project(UNRESPACK Fortran C) set(UNRES_MAJOR 3) set(UNRES_MINOR 1) set(UNRES_PATCH 0) set(UNRES_VERSION ${UNRES_MAJOR}.${UNRES_MINOR}.${UNRES_PATCH}) #====================================== # MACROS #====================================== # Get system date MACRO (TODAY RESULT) IF (WIN32) EXECUTE_PROCESS(COMMAND "date" "/T" OUTPUT_VARIABLE ${RESULT}) string(REGEX REPLACE "(..)/(..)/..(..).*" "\\3\\2\\1" ${RESULT} ${${RESULT}}) ELSEIF(UNIX) EXECUTE_PROCESS(COMMAND "date" OUTPUT_VARIABLE ${RESULT}) string(REGEX REPLACE "(...) (...) (.+) (..:..:..) (.+) (....).*" "\\1 \\2 \\3 \\4 \\5 \\6" ${RESULT} ${${RESULT}}) ELSE (WIN32) MESSAGE(SEND_ERROR "date not implemented") SET(${RESULT} 000000) ENDIF (WIN32) ENDMACRO (TODAY) # foramt variables used in cinfo.f MACRO (CINFO_FORMAT FN VN VD) # 50 znakowi # 73 w całej linii # write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...' string(LENGTH "${VN}" VNLEN) string(LENGTH "${VD}" VDLEN) set(STR "${VN} ${VD}") string(LENGTH "${STR}" SUMA) math(EXPR STRLEN 50-${VNLEN}) # message("lancuch=${STRLEN}") # Fit in one line? # No. if(SUMA GREATER 50) string(SUBSTRING "${STR}" 0 50 STR_OUT) # message(" write(iout,*)'${VAR} = ${STR_OUT}'") file(APPEND ${FN} " write(iout,*)'${STR_OUT}'\n") math(EXPR STRLEN ${SUMA}-50) string(SUBSTRING "${STR}" 50 ${STRLEN} STR) string(LENGTH "${STR}" STRLEN) while(STRLEN GREATER 48) # message("Przycinam lancuch") string(SUBSTRING "${STR}" 0 48 STR_OUT) file(APPEND ${FN} " write(iout,*)' ${STR_OUT}'\n") math(EXPR STRLEN ${STRLEN}-49) string(SUBSTRING "${STR}" 49 ${STRLEN} STR) string(LENGTH "${STR}" STRLEN) endwhile(STRLEN GREATER 48) file(APPEND ${FN} " write(iout,*)' ${STR}'\n") # MESSAGE("DLUGOSC = ${VNLEN}; DLUGOSCD = ${VDLEN}; SUMA=${SUMA}; ${VAR} = ${${VAR}} " ) # Yes else(SUMA GREATER 50) file(APPEND ${FN} " write(iout,*)'${STR}'\n") endif(SUMA GREATER 50) ENDMACRO (CINFO_FORMAT) #====================================== # CTest stuff #======================================A include(CTest) enable_testing() # Set makefile verbose on set( CMAKE_VERBOSE_MAKEFILE 1 ) #====================================== # Fortran compilers stuff #====================================== # Get the compiler name 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} -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_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "None" "Debug" "Release" ) endif (NOT CMAKE_BUILD_TYPE) #======================================= # Set the varous build variables #======================================= # Set force field if (NOT UNRES_FF) 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 mpi mpich PATHS ${MPI_LIBRARY} ${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 /usr/include/mpi /usr/local/mpi/include ) endif(MPIF_LOCAL_DIR) set( MPIF_LIBRARIES ${MPIF_LIBRARY}) if ( MPIF_INCLUDE_DIRECTORIES ) set( MPIF_FOUND TRUE ) message("MPI found") else ( MPIF_INCLUDE_DIRECTORIES ) set( MPIF_FOUND FALSE ) message("MPI not found - disabling MPI compile flags ") set ( UNRES_WITH_MPI "OFF") endif ( MPIF_INCLUDE_DIRECTORIES ) if (MPIF_FOUND) message("MPIF_LIBRARIES=${MPIF_LIBRARY}") 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 ) #======================================= # Add source files #======================================= 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_DFA) add_subdirectory(source/unres/src_MD-M) add_subdirectory(source/unres/src_CSA) add_subdirectory(source/unres/src_CSA_DiL) 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) add_subdirectory(source/maxlik/src_CSA) else() add_subdirectory(source/unres/src_MD) if(UNRES_WITH_MPI) add_subdirectory(source/unres/src_MD-M) add_subdirectory(source/unres/src_MD_DFA) add_subdirectory(source/unres/src_CSA) add_subdirectory(source/unres/src_CSA_DiL) 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) add_subdirectory(source/maxlik/src_CSA) endif(UNRES_NA_MMCE)