X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=CMakeLists.txt;h=518075271bc707960b3fc50903973a9449c5c230;hb=15afd189c18562cd9993b64625be751eb8eac634;hp=8251b09ae070f7a19c6520d9be236c69a115c504;hpb=2a7068fbf70afd77575a4971eb5206f2dca9ee50;p=unres.git diff --git a/CMakeLists.txt b/CMakeLists.txt index 8251b09..5180752 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -3,27 +3,92 @@ # cmake_minimum_required(VERSION 2.8) -project(unrespack Fortran C) +project(UNRESPACK Fortran C) + set(UNRES_MAJOR 3) set(UNRES_MINOR 1) set(UNRES_PATCH 0) -set(UNRES_VERSION ${SIMPLE_MAJOR}.${SIMPLE_MINOR}.${SIMPLE_PATCH}) - +set(UNRES_VERSION ${UNRES_MAJOR}.${UNRES_MINOR}.${UNRES_PATCH}) + +#====================================== +# CTest stuff +#====================================== + +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 mpif77 NO_DEFAULT_PATH PATHS ${MPIF_LOCAL_DIR}/lib) + 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 mpif77 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 @@ -34,42 +99,92 @@ endif(MPIF_LOCAL_DIR) set( MPIF_LIBRARIES ${MPIF_LIBRARY}) -if ( MPIF_INCLUDE_DIRECTORIES AND MPIF_LIBRARIES ) +if ( MPIF_INCLUDE_DIRECTORIES ) set( MPIF_FOUND TRUE ) - message("MPIF found") -else ( MPIF_INCLUDE_DIRECTORIES AND MPIF_LIBRARIES ) + message("MPI found") +else ( MPIF_INCLUDE_DIRECTORIES ) set( MPIF_FOUND FALSE ) - message("MPIF_ID: ${MPIF_INCLUDE_DIRECTORIES} MPIF_LIB: ${MPIF_LIBRARIES}") - message("MPIF not found") -endif ( MPIF_INCLUDE_DIRECTORIES AND MPIF_LIBRARIES ) -# End OF MPI stuff - + message("MPI not found - disabling MPI compile flags ") + set ( UNRES_WITH_MPI "OFF") +endif ( MPIF_INCLUDE_DIRECTORIES ) if (MPIF_FOUND) - messege("MPI library "${MPIF_INCLUDE_DIRECTORIES} ) + message("MPIF_LIBRARIES=${MPIF_LIBRARY}") + message("MPIF_INCLUDE_DIRECTORIES=${MPIF_INCLUDE_DIRECTORIES}" ) endif(MPIF_FOUND) -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" ) -# Apply them to *.F sources -add_definitions( ${CPPFLAGS} ) +#====================================== +# 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-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) -enable_language (Fortran) - -# 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) -endif (NOT CMAKE_BUILD_TYPE) - - -# Set the 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" ) -endif (NOT UNRES_FF) - -add_subdirectory(source)