From: Bartlomiej Zaborowski Date: Tue, 20 Nov 2012 14:12:09 +0000 (-0500) Subject: 1. Changes for n_ene values in DIMENSIONS X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=77276d5043cefaf512451c3ad9f669ed22b90d04 1. Changes for n_ene values in DIMENSIONS --- diff --git a/CMakeLists.txt b/CMakeLists.txt index 5f701f7..3adb21e 100644 --- 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 --- 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 --- 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 --- 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