X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=CMakeLists.txt;h=699a92a3c2036854a487530d7a00e38c5d3bad76;hp=329c3ae03f48d75a0f9d759411dbb855da6ea4c8;hb=refs%2Fheads%2Fczarek;hpb=154f05b81b221aecfb80de0cc515c23b65909c85

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 329c3ae..699a92a 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -2,29 +2,214 @@
 # CMake project file for UNRES 
 #
 cmake_minimum_required(VERSION 2.8)
+   
+project(UNRESPACK Fortran C)
 
-project(unrespack Fortran C)
 set(UNRES_MAJOR 3)
-set(UNRES_MINOR 1)
-set(UNRES_PATCH 0)
-set(UNRES_VERSION ${SIMPLE_MAJOR}.${SIMPLE_MINOR}.${SIMPLE_PATCH})
+set(UNRES_MINOR 2)
+set(UNRES_PATCH 1)
+set(UNRES_VERSION ${UNRES_MAJOR}.${UNRES_MINOR}.${UNRES_PATCH})
 
-enable_language (Fortran)
+#======================================
+# 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()
+ 
+
+#======================================
+# Fortran compilers stuff
+#======================================
+# Get the compiler name
+get_filename_component (Fortran_COMPILER_NAME ${CMAKE_Fortran_COMPILER} NAME)
+
+# Altough cmake enables you to set some compiler definitions it seems by default they are ignored.                 
+# This is a workaround to pass compiler definitions (preprocesor flags) to fortran compilers like ifort
+SET(CMAKE_Fortran_COMPILE_OBJECT "<CMAKE_Fortran_COMPILER>  ${CMAKE_START_TEMP_FILE} <FLAGS> <DEFINES> -c <SOURCE> -o <OBJECT> ${CMAKE_END_TEMP_FILE}")
+#set(CPPFLAGS "-DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DSPLITELE -DLANGO -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+#add_definitions( ${CPPFLAGS} ) 
+
+   
 # 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 RelWithDebInfo." FORCE)
+  set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "None" "Debug" "Release" "RelWithDebInfo")
 endif (NOT CMAKE_BUILD_TYPE)
 
 
-# Set the force field
+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_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)
 
-add_subdirectory(source)
- 
+# 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 find package to get MPI 
+find_package(MPI QUIET)
+
+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")
+endif(MPI_Fortran_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)
+
+#=======================================
+# Add source files
+#=======================================     
+
+
+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-M)
+      add_subdirectory(source/unres/src_CSA)
+      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)
+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/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)
+endif(UNRES_NA_MMCE)