X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=CMakeLists.txt;h=f9d9491907e2ac0a8c31267bb118a5b7d68e0f18;hb=refs%2Fheads%2Fadam;hp=87e95241934519698802ea785e6ca26f666722f4;hpb=43fd38cadfbe4659305fdd450cb851601dd6654c;p=unres.git diff --git a/CMakeLists.txt b/CMakeLists.txt index 87e9524..f9d9491 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -9,11 +9,64 @@ set(UNRES_MAJOR 3) set(UNRES_MINOR 1) set(UNRES_PATCH 0) 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) #======================================= @@ -44,28 +98,51 @@ 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_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 +155,10 @@ 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 ) @@ -94,7 +171,7 @@ endif(MPIF_FOUND) #====================================== # Detect system architecture -# +#======================================= if( CMAKE_SIZEOF_VOID_P EQUAL 4 ) set(architektura "32") @@ -104,6 +181,14 @@ 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 @@ -113,12 +198,51 @@ 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_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)