2 # CMake project file for UNRES
4 cmake_minimum_required(VERSION 2.8)
6 project(UNRESPACK Fortran C)
11 set(UNRES_VERSION ${UNRES_MAJOR}.${UNRES_MINOR}.${UNRES_PATCH})
13 #======================================
15 #======================================
20 EXECUTE_PROCESS(COMMAND "date" "/T" OUTPUT_VARIABLE ${RESULT})
21 string(REGEX REPLACE "(..)/(..)/..(..).*" "\\3\\2\\1" ${RESULT} ${${RESULT}})
23 EXECUTE_PROCESS(COMMAND "date" OUTPUT_VARIABLE ${RESULT})
24 string(REGEX REPLACE "(...) (...) (.+) (..:..:..) (.+) (....).*" "\\1 \\2 \\3 \\4 \\5 \\6" ${RESULT} ${${RESULT}})
26 MESSAGE(SEND_ERROR "date not implemented")
31 # foramt variables used in cinfo.f
32 MACRO (CINFO_FORMAT FN VN VD)
35 # write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
36 string(LENGTH "${VN}" VNLEN)
37 string(LENGTH "${VD}" VDLEN)
38 set(STR "${VN} ${VD}")
39 string(LENGTH "${STR}" SUMA)
40 math(EXPR STRLEN 50-${VNLEN})
41 # message("lancuch=${STRLEN}")
45 string(SUBSTRING "${STR}" 0 50 STR_OUT)
46 # message(" write(iout,*)'${VAR} = ${STR_OUT}'")
47 file(APPEND ${FN} " write(iout,*)'${STR_OUT}'\n")
48 math(EXPR STRLEN ${SUMA}-50)
49 string(SUBSTRING "${STR}" 50 ${STRLEN} STR)
50 string(LENGTH "${STR}" STRLEN)
51 while(STRLEN GREATER 48)
52 # message("Przycinam lancuch")
53 string(SUBSTRING "${STR}" 0 48 STR_OUT)
54 file(APPEND ${FN} " write(iout,*)' ${STR_OUT}'\n")
55 math(EXPR STRLEN ${STRLEN}-49)
56 string(SUBSTRING "${STR}" 49 ${STRLEN} STR)
57 string(LENGTH "${STR}" STRLEN)
58 endwhile(STRLEN GREATER 48)
59 file(APPEND ${FN} " write(iout,*)' ${STR}'\n")
60 # MESSAGE("DLUGOSC = ${VNLEN}; DLUGOSCD = ${VDLEN}; SUMA=${SUMA}; ${VAR} = ${${VAR}} " )
63 file(APPEND ${FN} " write(iout,*)'${STR}'\n")
64 endif(SUMA GREATER 50)
65 ENDMACRO (CINFO_FORMAT)
66 #======================================
68 #======================================A
73 # Set makefile verbose on
74 set( CMAKE_VERBOSE_MAKEFILE 1 )
76 #======================================
77 # Fortran compilers stuff
78 #======================================
79 # Get the compiler name
80 get_filename_component (Fortran_COMPILER_NAME ${CMAKE_Fortran_COMPILER} NAME)
82 # Altough cmake enables you to set some compiler definitions it seems by default they are ignored.
83 # This is a workaround to pass compiler definitions (preprocesor flags) to fortran compilers like ifort
84 SET(CMAKE_Fortran_COMPILE_OBJECT "<CMAKE_Fortran_COMPILER> ${CMAKE_START_TEMP_FILE} <FLAGS> <DEFINES> -c <SOURCE> -o <OBJECT> ${CMAKE_END_TEMP_FILE}")
85 #set(CPPFLAGS "-DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DSPLITELE -DLANGO -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
86 #add_definitions( ${CPPFLAGS} )
89 # make sure that the default is a RELEASE
90 if (NOT CMAKE_BUILD_TYPE)
91 set (CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: None Debug Release." FORCE)
92 set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "None" "Debug" "Release" )
93 endif (NOT CMAKE_BUILD_TYPE)
95 #=======================================
96 # Set the varous build variables
97 #=======================================
101 set(UNRES_MD_FF "GAB" CACHE STRING "Choose the force field, options are: GAB E0LL2Y" )
102 set_property(CACHE UNRES_MD_FF PROPERTY STRINGS "GAB" "E0LL2Y")
105 # Set CSA version force field
106 if (NOT UNRES_CSA_FF)
107 set(UNRES_CSA_FF "4P" CACHE STRING "Choose the CSA version force field, options are: CASP3 ALPHA BETA ALPHABETA CASP5 3P 4P" )
108 set_property(CACHE UNRES_CSA_FF PROPERTY STRINGS "CASP3" "ALPHA" "BETA" "ALPHABETA" "CASP5" "3P" "4P" )
109 endif (NOT UNRES_CSA_FF)
111 # Use of MPI library (default ON)
112 option(UNRES_WITH_MPI "Choose whether or not to use MPI library" ON )
115 # Piasek cluster devel stuff
116 option(UNRES_NA_MMCE "Kompilujemy na mmmce?" OFF )
119 #=================================
121 #=================================
123 # Note for the future - use finde package to get MPI
132 find_library(MPIF_LIBRARY NAMES libmpich.a NO_DEFAULT_PATH PATHS ${MPIF_LOCAL_DIR}/lib)
133 find_path( MPIF_INCLUDE_DIRECTORIES NAMES mpif.h NO_DEFAULT_PATH PATHS ${MPIF_LOCAL_DIR}/include )
135 find_library(MPIF_LIBRARY NAMES mpi mpich PATHS
139 /users/local/mpi64/mpich-1.2.7p1/lib
144 find_path( MPIF_INCLUDE_DIRECTORIES NAMES mpif.h PATHS
146 /users/local/mpi64/mpich-1.2.7p1/include
150 /usr/local/mpi/include
152 endif(MPIF_LOCAL_DIR)
154 set( MPIF_LIBRARIES ${MPIF_LIBRARY})
156 if ( MPIF_INCLUDE_DIRECTORIES )
157 set( MPIF_FOUND TRUE )
159 else ( MPIF_INCLUDE_DIRECTORIES )
160 set( MPIF_FOUND FALSE )
161 message("MPI not found - disabling MPI compile flags ")
162 set ( UNRES_WITH_MPI "OFF")
163 endif ( MPIF_INCLUDE_DIRECTORIES )
166 message("MPIF_LIBRARIES=${MPIF_LIBRARY}")
167 message("MPIF_INCLUDE_DIRECTORIES=${MPIF_INCLUDE_DIRECTORIES}" )
172 #======================================
173 # Detect system architecture
174 #=======================================
176 if( CMAKE_SIZEOF_VOID_P EQUAL 4 )
177 set(architektura "32")
178 else (CMAKE_SIZEOF_VOID_P EQUAL 4)
179 set(architektura "64")
180 endif( CMAKE_SIZEOF_VOID_P EQUAL 4 )
182 message("Detected ${architektura}-bit architecture")
184 #=======================================
185 # Find other libraries
186 #=======================================
188 # used by unres/src_MIN
189 find_package (Threads)
193 #=======================================
194 # Create diractories for build targets
195 #=======================================
196 #execute_process(COMMAND ${CMAKE_COMMAND} -E make_directory ${CMAKE_BINARY_DIR}/bin/unres/MD )
198 #=======================================
200 #=======================================
203 add_subdirectory(source/lib/xdrf)
209 # Brak MPI dla gfortrana, wiec tylko na ifort sie skompiluje
210 if (Fortran_COMPILER_NAME STREQUAL "ifort")
211 add_subdirectory(source/unres/src_MD)
212 add_subdirectory(source/unres/src_MD-M)
213 add_subdirectory(source/unres/src_CSA)
214 add_subdirectory(source/unres/src_CSA_DiL)
215 add_subdirectory(source/cluster/wham/src)
216 add_subdirectory(source/cluster/wham/src-M)
217 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
219 add_subdirectory(source/unres/src_MD)
220 # src_MD-M doesn't work yet witout MPI
221 # add_subdirectory(source/unres/src_MD-M)
223 add_subdirectory(source/unres/src_MIN)
224 add_subdirectory(source/cluster/unres/src)
225 add_subdirectory(source/xdrfpdb/src)
226 add_subdirectory(source/xdrfpdb/src-M)
227 add_subdirectory(source/maxlik/src_CSA)
230 add_subdirectory(source/unres/src_MD)
232 add_subdirectory(source/unres/src_MD-M)
233 add_subdirectory(source/unres/src_CSA)
234 add_subdirectory(source/unres/src_CSA_DiL)
235 add_subdirectory(source/wham/src)
236 add_subdirectory(source/wham/src-M)
237 add_subdirectory(source/cluster/wham/src)
238 add_subdirectory(source/cluster/wham/src-M)
239 endif(UNRES_WITH_MPI)
240 add_subdirectory(source/unres/src_MIN)
241 add_subdirectory(source/cluster/unres/src)
242 add_subdirectory(source/xdrfpdb/src)
243 add_subdirectory(source/xdrfpdb/src-M)
244 add_subdirectory(source/maxlik/src_CSA)