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" ${RESULT} "${${RESULT}}")
+ENDMACRO (FIX_DBL_INCLUDE)
+
+#======================================
+# CTest stuff
+#======================================A
+
include(CTest)
enable_testing()
-# Set makefile verbose on
-set( CMAKE_VERBOSE_MAKEFILE 1 )
#======================================
# Fortran compilers stuff
# make sure that the default is a RELEASE
if (NOT CMAKE_BUILD_TYPE)
- set (CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: None Debug Release." FORCE)
- set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "None" "Debug" "Release" )
+ set (CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo." FORCE)
+ set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "None" "Debug" "Release" "RelWithDebInfo")
endif (NOT CMAKE_BUILD_TYPE)
-
+
+
+if (CMAKE_BUILD_TYPE STREQUAL "Release")
+ # Set makefile verbosity off for Release builds
+ set( CMAKE_VERBOSE_MAKEFILE 0 )
+else()
+ # Set makefile verbosity on for other builds
+ set( CMAKE_VERBOSE_MAKEFILE 1 )
+endif (CMAKE_BUILD_TYPE STREQUAL "Release")
+
+# Default Install Path
+
+set(CMAKE_INSTALL_PREFIX "${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)
# 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 ${MPIF_LIBRARY})
-
-if ( MPIF_INCLUDE_DIRECTORIES )
- set( MPIF_FOUND TRUE )
+# Note for the future - use find package to get MPI
+find_package(MPI QUIET)
+
+if (MPI_Fortran_FOUND)
message("MPI found")
-else ( MPIF_INCLUDE_DIRECTORIES )
- set( MPIF_FOUND FALSE )
+ FIX_DBL_INCLUDE(MPI_Fortran_INCLUDE_PATH)
+ message(MPI_Fortran_INCLUDE_PATH)
+ message(${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
# 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/unres/src_MD)
add_subdirectory(source/unres/src_MD-M)
add_subdirectory(source/unres/src_CSA)
- add_subdirectory(source/xdrfpdb/src)
- add_subdirectory(source/xdrfpdb/src-M)
add_subdirectory(source/cluster/wham/src)
add_subdirectory(source/cluster/wham/src-M)
endif (Fortran_COMPILER_NAME STREQUAL "ifort")
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/xdrfpdb/src)
- add_subdirectory(source/xdrfpdb/src-M)
add_subdirectory(source/wham/src)
add_subdirectory(source/wham/src-M)
add_subdirectory(source/cluster/wham/src)
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)
projects / unres.git / blobdiff