1. Changes for n_ene values in DIMENSIONS

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 5f701f7..3adb21e 100644 (file)
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -202,12 +202,13 @@ find_package (Threads)
 add_subdirectory(source/lib/xdrf)
 
 
-if(UNRES_NA_MMCE)
+if(UNRES_NA_MMCE) #kompiluj 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)
@@ -224,9 +225,10 @@ if(UNRES_NA_MMCE)
   add_subdirectory(source/xdrfpdb/src)
   add_subdirectory(source/xdrfpdb/src-M)
   add_subdirectory(source/maxlik/src_CSA)
-else()
+else() #kompiluj gdzie indziej
 
   add_subdirectory(source/unres/src_MD)
+  add_subdirectory(source/unres/src_MD_DFA)
   if(UNRES_WITH_MPI)
     add_subdirectory(source/unres/src_MD-M)
     add_subdirectory(source/unres/src_CSA)

diff --git a/source/unres/src_MD_DFA/CMakeLists.txt b/source/unres/src_MD_DFA/CMakeLists.txt
index c56c706..d515b25 100644 (file)
--- a/source/unres/src_MD_DFA/CMakeLists.txt
+++ b/source/unres/src_MD_DFA/CMakeLists.txt
@@ -1,5 +1,5 @@
 #
-# CMake project file for UNRES with MD for single chains
+# CMake project file for UNRES with MD_DFA for single chains
 # 
 
 enable_language (Fortran)
@@ -8,7 +8,7 @@ enable_language (Fortran)
 #================================
 # Set source file lists
 #================================
-set(UNRES_MD_SRC0 
+set(UNRES_MD_DFA_SRC0 
        add.f 
        arcos.f
        banach.f 
@@ -23,7 +23,8 @@ set(UNRES_MD_SRC0
        compare_s1.F 
        contact.f 
        convert.f 
-       cored.f 
+       cored.f
+       dfa.F 
        dihed_cons.F 
        djacob.f 
        econstr_local.F
@@ -81,23 +82,24 @@ set(UNRES_MD_SRC0
 )
 
 if(Fortran_COMPILER_NAME STREQUAL "ifort")
-  set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f ) 
+  set(UNRES_MD_DFA_SRC0 ${UNRES_MD_DFA_SRC0} prng.f ) 
 else()
-  set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng_32.F )
+  set(UNRES_MD_DFA_SRC0 ${UNRES_MD_DFA_SRC0} prng_32.F )
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
 
-set(UNRES_MD_SRC3 
+set(UNRES_MD_DFA_SRC3 
        energy_p_new_barrier.F 
        energy_p_new-sep_barrier.F 
        gradient_p.F )
 
-set(UNRES_MD_PP_SRC
+set(UNRES_MD_DFA_PP_SRC
        cartder.F
        chainbuild.F 
        checkder_p.F 
        compare_s1.F 
-       dihed_cons.F 
+       dihed_cons.F
+       dfa.F
        econstr_local.F 
        energy_p_new_barrier.F 
        energy_p_new-sep_barrier.F 
@@ -165,10 +167,10 @@ if(UNRES_WITH_MPI)
   set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}")
 endif(UNRES_WITH_MPI)
 
-set_property(SOURCE ${UNRES_MD_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
-#set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
-#set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
-set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
+set_property(SOURCE ${UNRES_MD_DFA_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
+#set_property(SOURCE ${UNRES_MD_DFA_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
+#set_property(SOURCE ${UNRES_MD_DFA_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
+set_property(SOURCE ${UNRES_MD_DFA_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
 
 #=========================================
 # Settings for GAB force field 
@@ -217,7 +219,7 @@ endif(UNRES_WITH_MPI)
 #=========================================
 # Apply preprocesor flags to *.F files
 #=========================================
-set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )  
+set_property(SOURCE ${UNRES_MD_DFA_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )  
 
 
 #========================================
@@ -269,14 +271,14 @@ set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "
 #=========================================
 # Set full unres MD sources
 #=========================================
-set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
+set(UNRES_MD_DFA_SRCS ${UNRES_MD_DFA_SRC0} ${UNRES_MD_DFA_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
 
 
 #=========================================
 # Build the binary
 #=========================================
-add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
-set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
+add_executable(UNRES_BIN-MD-DFA ${UNRES_MD_DFA_SRCS} )
+set_target_properties(UNRES_BIN-MD-DFA PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
 
@@ -286,11 +288,11 @@ set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 #=========================================
 # link MPI library (libmpich.a)  
 if(UNRES_WITH_MPI)
-  target_link_libraries( UNRES_BIN-MD ${MPIF_LIBRARIES} )
+  target_link_libraries( UNRES_BIN-MD-DFA ${MPIF_LIBRARIES} )
 endif(UNRES_WITH_MPI)
 # link libxdrf.a 
 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
-target_link_libraries( UNRES_BIN-MD xdrf )
+target_link_libraries( UNRES_BIN-MD-DFA xdrf )
 
 #=========================================
 # TESTS 

diff --git a/source/unres/src_MD_DFA/DIMENSIONS b/source/unres/src_MD_DFA/DIMENSIONS
index 5151ff7..c6613e3 100644 (file)
--- a/source/unres/src_MD_DFA/DIMENSIONS
+++ b/source/unres/src_MD_DFA/DIMENSIONS
@@ -90,7 +90,7 @@ C Max. number of conformations in the pool
       parameter (max_pool=10)
 C Number of energy components
       integer n_ene,n_ene2
-      parameter (n_ene=23,n_ene2=2*n_ene)
+      parameter (n_ene=27,n_ene2=2*n_ene)
 C Number of threads in deformation
       integer max_thread,max_thread2
       parameter (max_thread=4,max_thread2=2*max_thread)     

diff --git a/source/unres/src_MD_DFA/readrtns.F b/source/unres/src_MD_DFA/readrtns.F
index 4170569..d784218 100644 (file)
--- a/source/unres/src_MD_DFA/readrtns.F
+++ b/source/unres/src_MD_DFA/readrtns.F
@@ -783,7 +783,7 @@ C 12/1/95 Added weight for the multi-body term WCORR
        weights(17)=wbond
        weights(18)=scal14
        weights(21)=wsccor
-c      endif
+      endif
 C     Bartek
        weights(24)=wdfa_dist
        weights(25)=wdfa_tor