X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=CMakeLists.txt;h=aa2848011a6737f060ba72e7e192b09b6f0d5087;hb=f157749e47c643286518267992ae6bdae3289473;hp=905ac92778056b80e9875e591b9c479a9d2e67cd;hpb=0574a4aadafa8a9357deb13d698ac66931fc06ff;p=unres.git

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 905ac92..aa28480 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -6,8 +6,8 @@ cmake_minimum_required(VERSION 2.8)
 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})
 
 #======================================
@@ -28,10 +28,10 @@ MACRO (TODAY RESULT)
     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)
@@ -116,13 +116,13 @@ set(CMAKE_INSTALL_PREFIX "${CMAKE_SOURCE_DIR}/bin" CACHE PATH "Binary install di
 
 # 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)
 
@@ -131,8 +131,11 @@ 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 )
+#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" OFF )
+option(UNRES_NO5D "Choose the old code" OFF )
 
 #=================================
 # MPI stuff
@@ -174,46 +177,37 @@ find_package (Threads)
 
 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_DFA)
-      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)
+ 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)
 
-  add_subdirectory(source/unres/src_MD)
-  if(UNRES_WITH_MPI)
-    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_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)