X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=CMakeLists.txt;h=b0603642af3a09c17bb5581bf725c77bb6fa93a1;hb=da590a401608c2195b56bcc30d13f2b5029c7ddb;hp=54c8f7fcf730f83c0b7df74e2b7ffc9d2923bda7;hpb=8ca80e88c3aaf3974fef6d7ea574c26a4f0ca7da;p=unres.git diff --git a/CMakeLists.txt b/CMakeLists.txt index 54c8f7f..b060364 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 2) -set(UNRES_PATCH 1) +set(UNRES_MINOR 5) +set(UNRES_PATCH 0) set(UNRES_VERSION ${UNRES_MAJOR}.${UNRES_MINOR}.${UNRES_PATCH}) #====================================== @@ -28,10 +28,10 @@ MACRO (TODAY RESULT) ENDIF (WIN32) ENDMACRO (TODAY) -# foramt variables used in cinfo.f +# format variables used in cinfo.f MACRO (CINFO_FORMAT FN VN VD) # 50 znakowi -# 73 w całej linii +# 73 w ca?ej linii # write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...' string(LENGTH "${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 @@ -86,8 +93,8 @@ SET(CMAKE_Fortran_COMPILE_OBJECT " ${CMAKE_START_TEMP_F # make sure that the default is a RELEASE if (NOT CMAKE_BUILD_TYPE) - set (CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: None Debug Release." FORCE) - set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "None" "Debug" "Release" ) + set (CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo." FORCE) + set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "None" "Debug" "Release" "RelWithDebInfo") endif (NOT CMAKE_BUILD_TYPE) @@ -109,13 +116,13 @@ set(CMAKE_INSTALL_PREFIX "${CMAKE_SOURCE_DIR}/bin" CACHE PATH "Binary install di # 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) @@ -124,8 +131,9 @@ 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 ) #================================= # MPI stuff @@ -136,6 +144,7 @@ find_package(MPI QUIET) if (MPI_Fortran_FOUND) message("MPI found") + FIX_DBL_INCLUDE(MPI_Fortran_INCLUDE_PATH) else() message("MPI not found - disabling MPI compile flags ") set ( UNRES_WITH_MPI "OFF") @@ -164,48 +173,30 @@ find_package (Threads) # 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/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) - +#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_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) +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(NOT UNRES_DFA) +add_subdirectory(source/unres-dock) +endif(NOT UNRES_DFA)