fixed ctest/cmake files for src_MD build

[unres.git] / CMakeLists.txt

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 8251b09..c084cff 100644 (file)
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -3,21 +3,63 @@
 #
 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_VERSION ${UNRES_MAJOR}.${UNRES_MINOR}.${UNRES_PATCH})
+ 
+#======================================
+# CTest stuff
+#======================================
+
+include(CTest)
+enable_testing()
+ 
 # Set makefile verbose on
 set( CMAKE_VERBOSE_MAKEFILE 1 )
 
+#======================================
+# 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> <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)
+endif (NOT CMAKE_BUILD_TYPE)
+   
+#=======================================  
+# 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" )
+endif (NOT UNRES_FF)
+
+# Use of MPI library (default ON)
+option(UNRES_WITH_MPI "Choose whether or not to use MPI library" ON )
+
+#=================================
 # MPI stuff
+#=================================
+
 if(MPIF_LOCAL_DIR)
-  find_library(MPIF_LIBRARY NAMES mpif77  NO_DEFAULT_PATH  PATHS  ${MPIF_LOCAL_DIR}/lib)
+  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 mpif77 PATHS 
+  find_library(MPIF_LIBRARY NAMES mpich PATHS 
        /users/local/mpi64/mpich-1.2.7p1/lib 
        /usr/lib
         /usr/local/lib
@@ -34,42 +76,29 @@ endif(MPIF_LOCAL_DIR)
 
 set( MPIF_LIBRARIES  ${MPIF_LIBRARY})
 
-if ( MPIF_INCLUDE_DIRECTORIES AND MPIF_LIBRARIES )
+if ( MPIF_INCLUDE_DIRECTORIES )
   set( MPIF_FOUND TRUE )
   message("MPIF found")
-else ( MPIF_INCLUDE_DIRECTORIES AND MPIF_LIBRARIES )
+else ( MPIF_INCLUDE_DIRECTORIES )
   set( MPIF_FOUND FALSE )
-  message("MPIF_ID: ${MPIF_INCLUDE_DIRECTORIES} MPIF_LIB: ${MPIF_LIBRARIES}")
-  message("MPIF not found")
-endif ( MPIF_INCLUDE_DIRECTORIES AND MPIF_LIBRARIES )
-# End OF MPI stuff
-
+  message("MPIF not found - disabling MPI compile flags ")
+  set ( UNRES_WITH_MPI "OFF")
+endif ( MPIF_INCLUDE_DIRECTORIES )
 
 if (MPIF_FOUND)
-  messege("MPI library "${MPIF_INCLUDE_DIRECTORIES} )
+  message("MPIF_LIBRARIES=${MPIF_LIBRARY}")
+  message("MPIF_INCLUDE_DIRECTORIES=${MPIF_INCLUDE_DIRECTORIES}" )
 endif(MPIF_FOUND) 
 
-SET(CMAKE_Fortran_COMPILE_OBJECT "<CMAKE_Fortran_COMPILER>  ${CMAKE_START_TEMP_FILE} <FLAGS> <DEFINES> -c <SOURCE> -o <OBJECT> ${CMAKE_END_TEMP_FILE}")
+#=======================================
+#  Create diractories for build targets
+#=======================================
+execute_process(COMMAND ${CMAKE_COMMAND} -E make_directory ${CMAKE_BINARY_DIR}/bin/unres/MD )
+
+#=======================================
+# Add source files
+#=======================================     
+add_subdirectory(source/unres/src_MD)
 
-set(CPPFLAGS "-DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DSPLITELE -DLANGO -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
-# Apply them to *.F sources
-add_definitions( ${CPPFLAGS} ) 
 
 
-enable_language (Fortran)
-   
-# 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)
-endif (NOT CMAKE_BUILD_TYPE)
-   
-  
-# Set the 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" )
-endif (NOT UNRES_FF)
-   
-add_subdirectory(source)