X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=CMakeLists.txt;h=87cffd93af3c204d7a9603ea047718fea476f54d;hb=1121264f65fb40d821cd4a9bcb299c3fc4d06d33;hp=ccb41f829b26bcc60a5aff8e220e1531acb63c44;hpb=9b540d279c6a8f8c31648cd5edbaaf086a6c5aec;p=unres.git diff --git a/CMakeLists.txt b/CMakeLists.txt index ccb41f8..87cffd9 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -6,14 +6,67 @@ cmake_minimum_required(VERSION 2.8) project(UNRESPACK Fortran C) set(UNRES_MAJOR 3) -set(UNRES_MINOR 1) -set(UNRES_PATCH 0) +set(UNRES_MINOR 2) +set(UNRES_PATCH 1) set(UNRES_VERSION ${UNRES_MAJOR}.${UNRES_MINOR}.${UNRES_PATCH}) - + #====================================== -# CTest stuff +# 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() @@ -35,7 +88,8 @@ SET(CMAKE_Fortran_COMPILE_OBJECT " ${CMAKE_START_TEMP_F # 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) #======================================= @@ -44,60 +98,41 @@ 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(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 - /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 - /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 ${MPIF_LIBRARY}) - -if ( MPIF_INCLUDE_DIRECTORIES ) - set( MPIF_FOUND TRUE ) - message("MPIF found") -else ( MPIF_INCLUDE_DIRECTORIES ) - set( MPIF_FOUND FALSE ) - message("MPIF not found - disabling MPI compile flags ") - set ( UNRES_WITH_MPI "OFF") -endif ( MPIF_INCLUDE_DIRECTORIES ) - -if (MPIF_FOUND) - message("MPIF_LIBRARIES=${MPIF_LIBRARY}") - message("MPIF_INCLUDE_DIRECTORIES=${MPIF_INCLUDE_DIRECTORIES}" ) -endif(MPIF_FOUND) - +# Note for the future - use find package to get MPI +find_package(MPI QUIET) +if (MPI_Fortran_FOUND) + message("MPI found") +else() + message("MPI not found - disabling MPI compile flags ") + set ( UNRES_WITH_MPI "OFF") +endif(MPI_Fortran_FOUND) #====================================== # Detect system architecture -# +#======================================= if( CMAKE_SIZEOF_VOID_P EQUAL 4 ) set(architektura "32") @@ -107,6 +142,14 @@ 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 @@ -116,12 +159,49 @@ message("Detected ${architektura}-bit architecture") #======================================= # Add source files #======================================= -add_subdirectory(source/unres/src_MD) -if(UNRES_WITH_MPI) -# add_subdirectory(source/unres/src_CSA) - add_subdirectory(source/unres/src_MD-M) -endif() -add_subdirectory(source/unres/src_MIN) +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/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_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)