X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=CMakeLists.txt;h=ce545e5c28b55b39fa0a39b072635049ab148134;hp=e9cf2424330849fd2f7df98b8d2b8943cd0f324a;hb=9453fc761eb545fcb727824c94d012dbf3931951;hpb=956b6f4cdb70d03f3a732f774a9242872745f4b9 diff --git a/CMakeLists.txt b/CMakeLists.txt index e9cf242..ce545e5 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -6,19 +6,77 @@ 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 2) 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) + +# Some MPI wrappers pass double include paths +# This macro fixes broken by semicolon occurence in path +MACRO (FIX_DBL_INCLUDE RESULT) + string(REPLACE ";" " -I" ${RESULT} "${${RESULT}}") +ENDMACRO (FIX_DBL_INCLUDE) + +#====================================== +# CTest stuff +#======================================A + include(CTest) enable_testing() -# Set makefile verbose on -set( CMAKE_VERBOSE_MAKEFILE 1 ) #====================================== # Fortran compilers stuff @@ -35,17 +93,30 @@ SET(CMAKE_Fortran_COMPILE_OBJECT " ${CMAKE_START_TEMP_F # make sure that the default is a RELEASE if (NOT CMAKE_BUILD_TYPE) - set (CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: None Debug Release." FORCE) - set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "None" "Debug" "Release" ) + set (CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo." FORCE) + set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "None" "Debug" "Release" "RelWithDebInfo") endif (NOT CMAKE_BUILD_TYPE) - + + +if (CMAKE_BUILD_TYPE STREQUAL "Release") + # Set makefile verbosity off for Release builds + set( CMAKE_VERBOSE_MAKEFILE 0 ) +else() + # Set makefile verbosity on for other builds + set( CMAKE_VERBOSE_MAKEFILE 1 ) +endif (CMAKE_BUILD_TYPE STREQUAL "Release") + +# Default Install Path + +set(CMAKE_INSTALL_PREFIX "${CMAKE_SOURCE_DIR}/bin" CACHE PATH "Binary install directory " FORCE) + #======================================= # 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(UNRES_MD_FF "E0LL2Y" CACHE STRING "Choose the force field, options are: GAB E0LL2Y" ) set_property(CACHE UNRES_MD_FF PROPERTY STRINGS "GAB" "E0LL2Y") endif (NOT UNRES_FF) @@ -67,56 +138,26 @@ 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 mpi PATHS - ${MPI_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 ${MPIF_LIBRARY}) - -if ( MPIF_INCLUDE_DIRECTORIES ) - set( MPIF_FOUND TRUE ) +# Note for the future - use find package to get MPI +find_package(MPI QUIET) + +if (MPI_Fortran_FOUND) message("MPI found") -else ( MPIF_INCLUDE_DIRECTORIES ) - set( MPIF_FOUND FALSE ) + FIX_DBL_INCLUDE(MPI_Fortran_INCLUDE_PATH) + message(MPI_Fortran_INCLUDE_PATH) + message(${MPI_Fortran_INCLUDE_PATH}) + message(MPI_Fortran_LIBRARIES) + message(${MPI_Fortran_LIBRARIES}) + option(UNRES_SRUN "Use srun instead of mpiexec ?" OFF ) + option(UNRES_MPIRUN "Use mpirun instead of mpiexec ?" OFF ) +else() message("MPI not found - disabling MPI compile flags ") set ( UNRES_WITH_MPI "OFF") -endif ( MPIF_INCLUDE_DIRECTORIES ) - -if (MPIF_FOUND) - message("MPIF_LIBRARIES=${MPIF_LIBRARY}") - message("MPIF_INCLUDE_DIRECTORIES=${MPIF_INCLUDE_DIRECTORIES}" ) -endif(MPIF_FOUND) - - +endif(MPI_Fortran_FOUND) #====================================== # Detect system architecture -# +#======================================= if( CMAKE_SIZEOF_VOID_P EQUAL 4 ) set(architektura "32") @@ -126,25 +167,31 @@ endif( CMAKE_SIZEOF_VOID_P EQUAL 4 ) message("Detected ${architektura}-bit architecture") - #======================================= -# Create diractories for build targets +# Find other libraries #======================================= -#execute_process(COMMAND ${CMAKE_COMMAND} -E make_directory ${CMAKE_BINARY_DIR}/bin/unres/MD ) + +# used by unres/src_MIN +find_package (Threads) #======================================= # Add source files #======================================= -if(UNRES_NA_MMCE EQUAL "ON") +add_subdirectory(source/lib/xdrf) + - if(UNRES_WITH_MPI EQUAL "ON") +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) @@ -152,13 +199,23 @@ if(UNRES_NA_MMCE EQUAL "ON") # 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) - add_subdirectory(source/unres/src_MD-M) + 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/unres/src_CSA) - -endif(UNRES_NA_MMCE EQUAL "ON") + add_subdirectory(source/cluster/unres/src) + add_subdirectory(source/xdrfpdb/src) + add_subdirectory(source/xdrfpdb/src-M) +endif(UNRES_NA_MMCE)