From 8635adbf67a7c088e947a28775f769b561410091 Mon Sep 17 00:00:00 2001 From: Bartlomiej Zaborowski Date: Wed, 3 Oct 2012 16:06:54 +0200 Subject: [PATCH] 1. Fixed merge conflicts 2. Fixed CMake files --- CMakeLists.txt | 2 ++ source/unres/src_CSA_DiL/CMakeLists.txt | 24 ++++++++++++------------ source/unres/src_CSA_DiL/parmread.F | 16 ---------------- 3 files changed, 14 insertions(+), 28 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 4ecd514..b3b160f 100644 --- 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 --- 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 --- 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) -- 1.7.9.5