1. Fixed merge conflicts

2. Fixed CMake files

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 68e0eae..5f701f7 100644 (file)
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -210,6 +210,7 @@ if(UNRES_NA_MMCE)
       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")
@@ -229,6 +230,7 @@ else()
   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)

diff --git a/source/unres/src_CSA_DiL/CMakeLists.txt b/source/unres/src_CSA_DiL/CMakeLists.txt
index 8ee5798..b7b5fbe 100644 (file)
--- a/source/unres/src_CSA_DiL/CMakeLists.txt
+++ b/source/unres/src_CSA_DiL/CMakeLists.txt
@@ -1,5 +1,5 @@
 #
-# CMake project file for UNRES CSA version
+# CMake project file for UNRES CSA DiL version
 # 
 
 enable_language (Fortran)
@@ -7,7 +7,7 @@ enable_language (Fortran)
 #================================
 # Set source file lists
 #================================
-set(UNRES_CSA_SRC0 
+set(UNRES_CSA_DiL_SRC0 
        arcos.f
        banach.f
        bank.F
@@ -65,9 +65,9 @@ set(UNRES_CSA_SRC0
        unres_csa.F
 )
 
-set(UNRES_CSA_SRC3 energy_p_new_barrier.F gradient_p.F )
+set(UNRES_CSA_DiL_SRC3 energy_p_new_barrier.F gradient_p.F )
 
-set(UNRES_CSA_PP_SRC
+set(UNRES_CSA_DiL_PP_SRC
        bank.F
        cartder.F
        chainbuild.F
@@ -125,10 +125,10 @@ if(UNRES_WITH_MPI)
   set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}")
 endif(UNRES_WITH_MPI)
 
-set_property(SOURCE ${UNRES_CSA_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
-set_property(SOURCE ${UNRES_CSA_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
-set_property(SOURCE ${UNRES_CSA_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
-set_property(SOURCE ${UNRES_CSA_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
+set_property(SOURCE ${UNRES_CSA_DiL_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
+set_property(SOURCE ${UNRES_CSA_DiL_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
+set_property(SOURCE ${UNRES_CSA_DiL_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
+set_property(SOURCE ${UNRES_CSA_DiL_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
 
 #=========================================
 # Settings for CSA force fields 
@@ -178,13 +178,13 @@ endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI") 
 
 # Apply preprocesor flags to *.F files
-set_property(SOURCE ${UNRES_CSA_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )  
+set_property(SOURCE ${UNRES_CSA_DiL_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )  
 
 
 #========================================
 #  Setting binary name
 #========================================
-set(UNRES_BIN "unresCSA_${Fortran_COMPILER_NAME}_${UNRES_CSA_FF}.exe")
+set(UNRES_BIN "unresCSA_${Fortran_COMPILER_NAME}_${UNRES_CSA_FF}_DiL.exe")
 
 #=========================================
 # cinfo.f workaround for CMake
@@ -214,12 +214,12 @@ set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "
 #=========================================
 # Set full unres CSA sources
 #=========================================
-set(UNRES_CSA_SRCS ${UNRES_CSA_SRC0} ${UNRES_CSA_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
+set(UNRES_CSA_DiL_SRCS ${UNRES_CSA_DiL_SRC0} ${UNRES_CSA_DiL_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
 
 #=========================================
 # Build the binary
 #=========================================
-add_executable(UNRES_BIN-CSA ${UNRES_CSA_SRCS} )
+add_executable(UNRES_BIN-CSA ${UNRES_CSA_DiL_SRCS} )
 set_target_properties(UNRES_BIN-CSA PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 
 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )

diff --git a/source/unres/src_CSA_DiL/parmread.F b/source/unres/src_CSA_DiL/parmread.F
index 48da6c0..595a399 100644 (file)
--- a/source/unres/src_CSA_DiL/parmread.F
+++ b/source/unres/src_CSA_DiL/parmread.F
@@ -504,17 +504,6 @@ C
       read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp)
       do iblock=1,2
       do i=-ntyp,-1
-<<<<<<< HEAD
-       itortyp(i)=-itortyp(-1)
-      enddo
-c      write (iout,*) 'ntortyp',ntortyp
-      do i=0,ntortyp,ntortyp-1
-       do j=-ntortyp,ntortyp
-         read (itorp,*,end=113,err=113) nterm(i,j,iblock),
-     &          nlor(i,j,iblock)
-           nterm(-i,-j,iblock)=nterm(i,j,iblock)
-           nlor(-i,-j,iblock)=nlor(i,j,iblock)
-=======
        itortyp(i)=-itortyp(-i)
       enddo
 c      write (iout,*) 'ntortyp',ntortyp
@@ -524,18 +513,13 @@ c      write (iout,*) 'ntortyp',ntortyp
                  nlor(i,j,iblock)
           nterm(-i,-j,iblock)=nterm(i,j,iblock)
      &          nlor(i,j,iblock)
->>>>>>> bartek2
           v0ij=0.0d0
           si=-1.0d0
          do k=1,nterm(i,j,iblock)
            read (itorp,*,end=113,err=113) kk,v1(k,i,j,iblock),
      &      v2(k,i,j,iblock)
             v1(k,-i,-j,iblock)=v1(k,i,j,iblock)
-<<<<<<< HEAD
-            v2(k,-i,-j,iblock)=-v2(k,i,j,iblock) 
-=======
             v2(k,-i,-j,iblock)=-v2(k,i,j,iblock)
->>>>>>> bartek2
             v0ij=v0ij+si*v1(k,i,j,iblock)
             si=-si
 c         write(iout,*) i,j,k,iblock,nterm(i,j,iblock)