X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_CSA_DiL%2FCMakeLists.txt;h=5ce2b000333993b2b57f8032a7fcbea41d84567f;hb=34afc6bc75a1158d5a5a7f08c5a7d84c8c1fb7c4;hp=8ee5798c70cacec4502c0ac8e4452ce5f2b7ea99;hpb=b040214d28c2c5aea0971f69b6866f1a42c84e69;p=unres.git diff --git a/source/unres/src_CSA_DiL/CMakeLists.txt b/source/unres/src_CSA_DiL/CMakeLists.txt index 8ee5798..5ce2b00 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 @@ -18,7 +18,7 @@ set(UNRES_CSA_SRC0 contact.f convert.f cored.f - csa.f + csa.F dfa.F diff12.f distfit.f @@ -52,6 +52,7 @@ set(UNRES_CSA_SRC0 ran.f readpdb.F readrtns_csa.F + refsys.f rescode.f rmdd.f rmsd.F @@ -65,13 +66,14 @@ 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 checkder_p.F + csa.F dfa.F econstr_local.F energy_p_new_barrier.F @@ -109,45 +111,44 @@ if (Fortran_COMPILER_NAME STREQUAL "ifort") #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" ) set(FFLAGS3 "-c -w -ipo " ) elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") - set(FFLAGS0 "-cpp -c -I. ") - set(FFLAGS1 "-cpp -c -g -I. " ) - set(FFLAGS2 "-cpp -c -I. ") - #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" ) - set(FFLAGS3 "-cpp -c -I. " ) + set(FFLAGS0 "-std=legacy -cpp -c -I. ") + set(FFLAGS1 "-std=legacy -cpp -c -g -I. " ) + set(FFLAGS2 "-std=legacy -cpp -c -I. ") + set(FFLAGS3 "-std=legacy -cpp -c -I. " ) endif (Fortran_COMPILER_NAME STREQUAL "ifort") # Add MPI compiler flags if(UNRES_WITH_MPI) - set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}") - set(FFLAGS1 "${FFLAGS1} -I${MPIF_INCLUDE_DIRECTORIES}") - set(FFLAGS2 "${FFLAGS2} -I${MPIF_INCLUDE_DIRECTORIES}") - set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}") + set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}") + set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}") + set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}") + set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}") 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 #========================================= if(UNRES_CSA_FF STREQUAL "CASP3" ) - set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_TOR -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DMOMENT" ) + set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DCRYST_TOR" ) elseif(UNRES_CSA_FF STREQUAL "ALPHA") - set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) + set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) elseif(UNRES_CSA_FF STREQUAL "BETA") - set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) + set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) elseif(UNRES_CSA_FF STREQUAL "ALPHABETA") - set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) + set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) elseif(UNRES_CSA_FF STREQUAL "CASP5") - set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) + set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) elseif(UNRES_CSA_FF STREQUAL "3P") - set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) + set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) elseif(UNRES_CSA_FF STREQUAL "4P") - set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) + set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) endif(UNRES_CSA_FF STREQUAL "CASP3") #========================================= @@ -177,61 +178,80 @@ endif (Fortran_COMPILER_NAME STREQUAL "ifort") #========================================= set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI") +#========================================= +# add 64-bit specific preprocessor flags +#========================================= +if (architektura STREQUAL "64") + set(CPPFLAGS "${CPPFLAGS} -DAMD64") +endif (architektura STREQUAL "64") + + +#========================================= # 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}_${UNRES_CSA_FF}.exe") +set(UNRES_BIN "unresCSA_DiL_${Fortran_COMPILER_NAME}_${UNRES_CSA_FF}.exe") #========================================= # cinfo.f workaround for CMake #========================================= -# get current time +# get the current date TODAY(DATE) # generate cinfo.f -FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f + +set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f") +FILE(WRITE ${CINFO} "C CMake generated file subroutine cinfo include 'COMMON.IOUNITS' write(iout,*)'++++ Compile info ++++' write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}' - write(iout,*)'Compiled ${DATE}' - write(iout,*)'Compiled by $ENV{USER}@$ENV{HOST}' - write(iout,*)'OS name: ${CMAKE_SYSTEM_NAME}' - write(iout,*)'OS release: ${CMAKE_SYSTEM}' - write(iout,*)'FC: ${CMAKE_Fortran_COMPILER}' - write(iout,*)'CSA Force field: ${UNRES_CSA_FF}' - write(iout,*)'++++ End of compile info ++++' - return - end ") -# set include path + +CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" ) +CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" ) +CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" ) +CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" ) +CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" ) +CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" ) +CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}") + +FILE(APPEND ${CINFO} +" write(iout,*)'++++ End of compile info ++++' + return + end ") + +## set include path set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" ) #========================================= # 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} ) -set_target_properties(UNRES_BIN-CSA PROPERTIES OUTPUT_NAME ${UNRES_BIN}) - -#set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD ) -#add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB}) +add_executable(UNRES_BIN-CSA-DIL ${UNRES_CSA_DiL_SRCS} ) +set_target_properties(UNRES_BIN-CSA-DIL PROPERTIES OUTPUT_NAME ${UNRES_BIN}) +set_property(TARGET UNRES_BIN-CSA-DIL PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin ) #========================================= # Link libraries #========================================= -# link MPI library (libmpich.a) -target_link_libraries( UNRES_BIN-CSA ${MPIF_LIBRARIES} ) -# link libxdrf.a -#target_link_libraries( ${UNRES_BIN} xdrf ) +# link MPI libraries +target_link_libraries( UNRES_BIN-CSA-DIL ${MPI_Fortran_LIBRARIES} ) + +#========================================= +# Install Path +#========================================= +install(TARGETS UNRES_BIN-CSA-DIL DESTINATION ${CMAKE_INSTALL_PREFIX}) + #========================================= # TESTS