project(UNRESPACK Fortran C)
set(UNRES_MAJOR 3)
-set(UNRES_MINOR 2)
-set(UNRES_PATCH 1)
+set(UNRES_MINOR 5)
+set(UNRES_PATCH 2)
set(UNRES_VERSION ${UNRES_MAJOR}.${UNRES_MINOR}.${UNRES_PATCH})
#======================================
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}})
+ EXECUTE_PROCESS(COMMAND "date" "--rfc-2822" OUTPUT_VARIABLE ${RESULT})
+ string(REGEX REPLACE "\n" " " ${RESULT} ${${RESULT}})
ELSE (WIN32)
MESSAGE(SEND_ERROR "date not implemented")
SET(${RESULT} 000000)
ENDIF (WIN32)
ENDMACRO (TODAY)
-# foramt variables used in cinfo.f
+# format variables used in cinfo.f
MACRO (CINFO_FORMAT FN VN VD)
# 50 znakowi
-# 73 w całej linii
+# 73 w ca?ej linii
# write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
string(LENGTH "${VN}" VNLEN)
string(LENGTH "${VD}" VDLEN)
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
# 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)
# 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")
+ set(UNRES_MD_FF "NEWCORR" CACHE STRING "Choose the force field, options are: GAB E0LL2Y NEWCORR" )
+ set_property(CACHE UNRES_MD_FF PROPERTY STRINGS "GAB" "E0LL2Y" "NEWCORR")
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(UNRES_CSA_FF "E0LL2Y" 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)
# Piasek cluster devel stuff
-option(UNRES_NA_MMCE "Kompilujemy na mmmce?" OFF )
+#option(UNRES_NA_MMCE "Kompilujemy na mmmce?" OFF )
+option(UNRES_DFA "Choose whether or not to use DFA" OFF )
+option(UNRES_5D "Choose whether or not to use HCD-5D" ON )
+option(UNRES_NO5D "Choose the old code" OFF )
+option(UNRES_SUMSLD "Choose SUMSLD (ON) or LBFGS (OFF, default)" OFF )
#=================================
# MPI stuff
if (MPI_Fortran_FOUND)
message("MPI found")
+ FIX_DBL_INCLUDE(MPI_Fortran_INCLUDE_PATH)
else()
message("MPI not found - disabling MPI compile flags ")
set ( UNRES_WITH_MPI "OFF")
# Add source files
#=======================================
-
add_subdirectory(source/lib/xdrf)
+#add_subdirectory(source/unres/src_MD)
+
+if(UNRES_WITH_MPI)
+ if(UNRES_NO5D)
+# 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_MD-M-SAXS-homology)
+# add_subdirectory(source/unres/src_CSA_DiL)
+# add_subdirectory(source/wham/src)
+# add_subdirectory(source/wham/src-M)
+ add_subdirectory(source/wham/src-M-SAXS-homology)
+# add_subdirectory(source/cluster/wham/src)
+# add_subdirectory(source/cluster/wham/src-M)
+ add_subdirectory(source/cluster/wham/src-M-SAXS-homology)
+#
+ else(UNRES_NO5D)
+# src-HCD-5D
+ add_subdirectory(source/cluster/wham/src-HCD-5D)
+ add_subdirectory(source/wham/src-HCD-5D)
+ add_subdirectory(source/unres/src-HCD-5D)
+ endif(UNRES_NO5D)
+# if(NOT UNRES_DFA)
+ add_subdirectory(source/unres-dock)
+# endif(NOT UNRES_DFA)
+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)
-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/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_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