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()
# 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)
#=======================================
# 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
+ ${MPI_INCLUDE_PATH}
/users/local/mpi64/mpich-1.2.7p1/include
/usr/include
/usr/local/include
if ( MPIF_INCLUDE_DIRECTORIES )
set( MPIF_FOUND TRUE )
- message("MPIF found")
+ message("MPI found")
else ( MPIF_INCLUDE_DIRECTORIES )
set( MPIF_FOUND FALSE )
- message("MPIF not found - disabling MPI compile flags ")
+ message("MPI not found - disabling MPI compile flags ")
set ( UNRES_WITH_MPI "OFF")
endif ( MPIF_INCLUDE_DIRECTORIES )
message("MPIF_INCLUDE_DIRECTORIES=${MPIF_INCLUDE_DIRECTORIES}" )
endif(MPIF_FOUND)
+
+
+#======================================
+# 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 )
+#execute_process(COMMAND ${CMAKE_COMMAND} -E make_directory ${CMAKE_BINARY_DIR}/bin/unres/MD )
#=======================================
# 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/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)
projects / unres.git / blobdiff