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 # format 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)
67 # Some MPI wrappers pass double include paths
68 # This macro fixes broken by semicolon occurence in path
69 MACRO (FIX_DBL_INCLUDE RESULT)
70 string(REPLACE ";" " -I" ${RESULT} "${${RESULT}}")
71 ENDMACRO (FIX_DBL_INCLUDE)
73 #======================================
75 #======================================A
81 #======================================
82 # Fortran compilers stuff
83 #======================================
84 # Get the compiler name
85 get_filename_component (Fortran_COMPILER_NAME ${CMAKE_Fortran_COMPILER} NAME)
87 # Altough cmake enables you to set some compiler definitions it seems by default they are ignored.
88 # This is a workaround to pass compiler definitions (preprocesor flags) to fortran compilers like ifort
89 SET(CMAKE_Fortran_COMPILE_OBJECT "<CMAKE_Fortran_COMPILER> ${CMAKE_START_TEMP_FILE} <FLAGS> <DEFINES> -c <SOURCE> -o <OBJECT> ${CMAKE_END_TEMP_FILE}")
90 #set(CPPFLAGS "-DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DSPLITELE -DLANGO -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
91 #add_definitions( ${CPPFLAGS} )
94 # make sure that the default is a RELEASE
95 if (NOT CMAKE_BUILD_TYPE)
96 set (CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo." FORCE)
97 set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "None" "Debug" "Release" "RelWithDebInfo")
98 endif (NOT CMAKE_BUILD_TYPE)
101 if (CMAKE_BUILD_TYPE STREQUAL "Release")
102 # Set makefile verbosity off for Release builds
103 set( CMAKE_VERBOSE_MAKEFILE 0 )
105 # Set makefile verbosity on for other builds
106 set( CMAKE_VERBOSE_MAKEFILE 1 )
107 endif (CMAKE_BUILD_TYPE STREQUAL "Release")
109 # Default Install Path
111 set(CMAKE_INSTALL_PREFIX "${CMAKE_SOURCE_DIR}/bin" CACHE PATH "Binary install directory " FORCE)
113 #=======================================
114 # Set the varous build variables
115 #=======================================
119 set(UNRES_MD_FF "NEWCORR" CACHE STRING "Choose the force field, options are: GAB E0LL2Y NEWCORR" )
120 set_property(CACHE UNRES_MD_FF PROPERTY STRINGS "GAB" "E0LL2Y" "NEWCORR")
123 # Set CSA version force field
124 if (NOT UNRES_CSA_FF)
125 set(UNRES_CSA_FF "E0LL2Y" CACHE STRING "Choose the CSA version force field, options are: CASP3 ALPHA BETA ALPHABETA CASP5 3P 4P" )
126 set_property(CACHE UNRES_CSA_FF PROPERTY STRINGS "CASP3" "ALPHA" "BETA" "ALPHABETA" "CASP5" "3P" "4P" )
127 endif (NOT UNRES_CSA_FF)
129 # Use of MPI library (default ON)
130 option(UNRES_WITH_MPI "Choose whether or not to use MPI library" ON )
133 # Piasek cluster devel stuff
134 #option(UNRES_NA_MMCE "Kompilujemy na mmmce?" OFF )
136 option(UNRES_DFA "Choose whether or not to use DFA" OFF )
137 option(UNRES_5D "Choose whether or not to use HCD-5D" OFF )
138 option(UNRES_NO5D "Choose the old code" OFF )
140 #=================================
142 #=================================
144 # Note for the future - use find package to get MPI
145 find_package(MPI QUIET)
147 if (MPI_Fortran_FOUND)
149 FIX_DBL_INCLUDE(MPI_Fortran_INCLUDE_PATH)
151 message("MPI not found - disabling MPI compile flags ")
152 set ( UNRES_WITH_MPI "OFF")
153 endif(MPI_Fortran_FOUND)
155 #======================================
156 # Detect system architecture
157 #=======================================
159 if( CMAKE_SIZEOF_VOID_P EQUAL 4 )
160 set(architektura "32")
161 else (CMAKE_SIZEOF_VOID_P EQUAL 4)
162 set(architektura "64")
163 endif( CMAKE_SIZEOF_VOID_P EQUAL 4 )
165 message("Detected ${architektura}-bit architecture")
167 #=======================================
168 # Find other libraries
169 #=======================================
171 # used by unres/src_MIN
172 find_package (Threads)
174 #=======================================
176 #=======================================
178 add_subdirectory(source/lib/xdrf)
180 #add_subdirectory(source/unres/src_MD)
184 # add_subdirectory(source/unres/src_MD-M)
185 # add_subdirectory(source/unres/src_MD_DFA)
186 # add_subdirectory(source/unres/src_CSA)
187 add_subdirectory(source/unres/src_MD-M-SAXS-homology)
188 # add_subdirectory(source/unres/src_CSA_DiL)
189 # add_subdirectory(source/wham/src)
190 # add_subdirectory(source/wham/src-M)
191 add_subdirectory(source/wham/src-M-SAXS-homology)
192 # add_subdirectory(source/cluster/wham/src)
193 # add_subdirectory(source/cluster/wham/src-M)
194 add_subdirectory(source/cluster/wham/src-M-SAXS-homology)
198 add_subdirectory(source/cluster/wham/src-HCD-5D)
199 add_subdirectory(source/wham/src-HCD-5D)
200 add_subdirectory(source/unres/src-HCD-5D)
203 add_subdirectory(source/unres-dock)
204 # endif(NOT UNRES_DFA)
205 endif(UNRES_WITH_MPI)
207 #add_subdirectory(source/unres/src_MIN)
208 add_subdirectory(source/cluster/unres/src)
209 #add_subdirectory(source/xdrfpdb/src)
210 add_subdirectory(source/xdrfpdb/src-M)
211 #add_subdirectory(source/maxlik/src_CSA)