X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=CMakeLists.txt;h=d23f507c716e45e60637ea226f21f66fc136dd78;hb=refs%2Fheads%2Fdevel;hp=4ecd514e67547664908401494ea8f5b2a8d88965;hpb=656ee3d88bc976ae9f7830160a393e72ee33aa48;p=unres.git diff --git a/CMakeLists.txt b/CMakeLists.txt index 4ecd514..d23f507 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -6,8 +6,8 @@ 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 5) +set(UNRES_PATCH 2) set(UNRES_VERSION ${UNRES_MAJOR}.${UNRES_MINOR}.${UNRES_PATCH}) #====================================== @@ -20,18 +20,18 @@ MACRO (TODAY RESULT) 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}}) + EXECUTE_PROCESS(COMMAND "date" "--rfc-2822" OUTPUT_VARIABLE ${RESULT}) + string(REGEX REPLACE "\n" " " ${RESULT} ${${RESULT}}) ELSE (WIN32) MESSAGE(SEND_ERROR "date not implemented") SET(${RESULT} 000000) ENDIF (WIN32) ENDMACRO (TODAY) -# foramt variables used in cinfo.f +# format variables used in cinfo.f MACRO (CINFO_FORMAT FN VN VD) # 50 znakowi -# 73 w całej linii +# 73 w ca?ej linii # write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...' string(LENGTH "${VN}" VNLEN) string(LENGTH "${VD}" VDLEN) @@ -63,6 +63,13 @@ MACRO (CINFO_FORMAT FN VN VD) 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 @@ -70,8 +77,6 @@ ENDMACRO (CINFO_FORMAT) include(CTest) enable_testing() -# Set makefile verbose on -set( CMAKE_VERBOSE_MAKEFILE 1 ) #====================================== # Fortran compilers stuff @@ -88,23 +93,36 @@ 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_property(CACHE UNRES_MD_FF PROPERTY STRINGS "GAB" "E0LL2Y") + set(UNRES_MD_FF "NEWCORR" CACHE STRING "Choose the force field, options are: GAB E0LL2Y NEWCORR" ) + set_property(CACHE UNRES_MD_FF PROPERTY STRINGS "GAB" "E0LL2Y" "NEWCORR") 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(UNRES_CSA_FF "E0LL2Y" 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) @@ -113,60 +131,27 @@ 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 ) +#option(UNRES_NA_MMCE "Kompilujemy na mmmce?" OFF ) +option(UNRES_DFA "Choose whether or not to use DFA" OFF ) +option(UNRES_5D "Choose whether or not to use HCD-5D" ON ) +option(UNRES_NO5D "Choose the old code" OFF ) +option(UNRES_SUMSLD "Choose SUMSLD (ON) or LBFGS (OFF, default)" 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_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 ${MPIF_LIBRARY}) - -if ( MPIF_INCLUDE_DIRECTORIES ) - set( MPIF_FOUND TRUE ) +# Note for the future - use find package to get MPI +find_package(MPI QUIET) + +if (MPI_Fortran_FOUND) message("MPI found") -else ( MPIF_INCLUDE_DIRECTORIES ) - set( MPIF_FOUND FALSE ) + FIX_DBL_INCLUDE(MPI_Fortran_INCLUDE_PATH) +else() message("MPI not found - disabling MPI compile flags ") set ( UNRES_WITH_MPI "OFF") -endif ( MPIF_INCLUDE_DIRECTORIES ) - -if (MPIF_FOUND) - message("MPIF_LIBRARIES=${MPIF_LIBRARY}") - message("MPIF_INCLUDE_DIRECTORIES=${MPIF_INCLUDE_DIRECTORIES}" ) -endif(MPIF_FOUND) - - +endif(MPI_Fortran_FOUND) #====================================== # Detect system architecture @@ -187,57 +172,43 @@ message("Detected ${architektura}-bit architecture") # 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) +#add_subdirectory(source/unres/src_MD) + +if(UNRES_WITH_MPI) + if(UNRES_NO5D) +# 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_MD-M-SAXS-homology) +# add_subdirectory(source/unres/src_CSA_DiL) +# add_subdirectory(source/wham/src) +# add_subdirectory(source/wham/src-M) + add_subdirectory(source/wham/src-M-SAXS-homology) +# add_subdirectory(source/cluster/wham/src) +# add_subdirectory(source/cluster/wham/src-M) + add_subdirectory(source/cluster/wham/src-M-SAXS-homology) +# + else(UNRES_NO5D) +# src-HCD-5D + add_subdirectory(source/cluster/wham/src-HCD-5D) + add_subdirectory(source/wham/src-HCD-5D) + add_subdirectory(source/unres/src-HCD-5D) + endif(UNRES_NO5D) +# if(NOT UNRES_DFA) + add_subdirectory(source/unres-dock) +# endif(NOT UNRES_DFA) +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) -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)