#
cmake_minimum_required(VERSION 2.8)
-project(unrespack Fortran C)
+project(UNRESPACK Fortran C)
+
set(UNRES_MAJOR 3)
set(UNRES_MINOR 1)
set(UNRES_PATCH 0)
-set(UNRES_VERSION ${SIMPLE_MAJOR}.${SIMPLE_MINOR}.${SIMPLE_PATCH})
-
+set(UNRES_VERSION ${UNRES_MAJOR}.${UNRES_MINOR}.${UNRES_PATCH})
+
+#======================================
+# CTest stuff
+#======================================
+
+include(CTest)
+enable_testing()
+
# Set makefile verbose on
set( CMAKE_VERBOSE_MAKEFILE 1 )
+#======================================
+# Fortran compilers stuff
+#======================================
+# Get the compiler name
+get_filename_component (Fortran_COMPILER_NAME ${CMAKE_Fortran_COMPILER} NAME)
+
+# Altough cmake enables you to set some compiler definitions it seems by default they are ignored.
+# This is a workaround to pass compiler definitions (preprocesor flags) to fortran compilers like ifort
+SET(CMAKE_Fortran_COMPILE_OBJECT "<CMAKE_Fortran_COMPILER> ${CMAKE_START_TEMP_FILE} <FLAGS> <DEFINES> -c <SOURCE> -o <OBJECT> ${CMAKE_END_TEMP_FILE}")
+#set(CPPFLAGS "-DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DSPLITELE -DLANGO -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+#add_definitions( ${CPPFLAGS} )
+
+
+# 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" )
+endif (NOT CMAKE_BUILD_TYPE)
+
+#=======================================
+# 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")
+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 mpif77 NO_DEFAULT_PATH PATHS ${MPIF_LOCAL_DIR}/lib)
+ 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 mpif77 PATHS
+ 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
set( MPIF_LIBRARIES ${MPIF_LIBRARY})
-if ( MPIF_INCLUDE_DIRECTORIES AND MPIF_LIBRARIES )
+if ( MPIF_INCLUDE_DIRECTORIES )
set( MPIF_FOUND TRUE )
- message("MPIF found")
-else ( MPIF_INCLUDE_DIRECTORIES AND MPIF_LIBRARIES )
+ message("MPI found")
+else ( MPIF_INCLUDE_DIRECTORIES )
set( MPIF_FOUND FALSE )
- message("MPIF_ID: ${MPIF_INCLUDE_DIRECTORIES} MPIF_LIB: ${MPIF_LIBRARIES}")
- message("MPIF not found")
-endif ( MPIF_INCLUDE_DIRECTORIES AND MPIF_LIBRARIES )
-# End OF MPI stuff
-
+ message("MPI not found - disabling MPI compile flags ")
+ set ( UNRES_WITH_MPI "OFF")
+endif ( MPIF_INCLUDE_DIRECTORIES )
if (MPIF_FOUND)
- messege("MPI library "${MPIF_INCLUDE_DIRECTORIES} )
+ message("MPIF_LIBRARIES=${MPIF_LIBRARY}")
+ message("MPIF_INCLUDE_DIRECTORIES=${MPIF_INCLUDE_DIRECTORIES}" )
endif(MPIF_FOUND)
-SET(CMAKE_Fortran_COMPILE_OBJECT "<CMAKE_Fortran_COMPILER> ${CMAKE_START_TEMP_FILE} <FLAGS> <DEFINES> -c <SOURCE> -o <OBJECT> ${CMAKE_END_TEMP_FILE}")
-set(CPPFLAGS "-DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DSPLITELE -DLANGO -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
-# Apply them to *.F sources
-add_definitions( ${CPPFLAGS} )
+#======================================
+# Detect system architecture
+#=======================================
+
+if( CMAKE_SIZEOF_VOID_P EQUAL 4 )
+ set(architektura "32")
+else (CMAKE_SIZEOF_VOID_P EQUAL 4)
+ set(architektura "64")
+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
+#=======================================
+#execute_process(COMMAND ${CMAKE_COMMAND} -E make_directory ${CMAKE_BINARY_DIR}/bin/unres/MD )
+
+#=======================================
+# 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/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/ga)
+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)
+ add_subdirectory(source/ga)
+
+endif(UNRES_NA_MMCE)
-enable_language (Fortran)
-
-# 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)
-endif (NOT CMAKE_BUILD_TYPE)
-
-
-# Set the 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" )
-endif (NOT UNRES_FF)
-
-add_subdirectory(source)
projects / unres.git / blobdiff