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)
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)
#
-# CMake project file for UNRES with MD for single chains
+# CMake project file for UNRES with MD_DFA for single chains
#
enable_language (Fortran)
#================================
# Set source file lists
#================================
-set(UNRES_MD_SRC0
+set(UNRES_MD_DFA_SRC0
add.f
arcos.f
banach.f
compare_s1.F
contact.f
convert.f
- cored.f
+ cored.f
+ dfa.F
dihed_cons.F
djacob.f
econstr_local.F
)
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 ${UNRES_MD_DFA_SRC0} prng_32.F )
endif (Fortran_COMPILER_NAME STREQUAL "ifort")
-set(UNRES_MD_SRC3
+set(UNRES_MD_DFA_SRC3
energy_p_new_barrier.F
energy_p_new-sep_barrier.F
gradient_p.F )
-set(UNRES_MD_PP_SRC
+set(UNRES_MD_DFA_PP_SRC
cartder.F
chainbuild.F
checkder_p.F
compare_s1.F
- dihed_cons.F
+ dihed_cons.F
+ dfa.F
econstr_local.F
energy_p_new_barrier.F
energy_p_new-sep_barrier.F
set(FFLAGS3 "${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
#=========================================
# 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} )
#========================================
#=========================================
# 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})
#=========================================
# 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