# # CMake project file for UNRES with MD for single chains # enable_language (Fortran) #================================ # Set source file lists #================================ set(UNRES_MDM_SRC0 add.f arcos.f banach.f bank.F blas.f bond_move.f cartder.F cartprint.f chainbuild.F check_bond.f checkder_p.F check_sc_distr.f compare_s1.F contact.f convert.f cored.f csa.f dihed_cons.F diff12.f distfit.f djacob.f econstr_local.F eigen.f elecont.f energy_split-sep.F entmcm.F fitsq.f gauss.f gen_rand_conf.F geomout.F gnmr1.f indexx.f initialize_p.F intcartderiv.F intcor.f intlocal.f int_to_cart.f kinetic_lesyng.f lagrangian_lesyng.F local_move.f map.f matmult.f mc.F mcm.F MD_A-MTS.F minimize_p.F minim_jlee.F minim_mcmf.F misc.f moments.f MP.F MREMD.F muca_md.f newconf.f parmread.F permut.F pinorm.f printmat.f prng_32.F q_measure.F ran.f randgens.f rattle.F readpdb.F readrtns_CSA.F refsys.f regularize.F rescode.f rmdd.f rmsd.F sc_move.F shift.F sort.f stochfric.F sumsld.f surfatom.f test.F thread.F timing.F together.F unres.F ssMD.F ) set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F ) set(UNRES_MDM_PP_SRC bank.F cartder.F chainbuild.F checkder_p.F compare_s1.F cored.f csa.f dihed_cons.F diff12.f econstr_local.F energy_p_new.F energy_p_new_barrier.F energy_p_new-sep_barrier.F energy_split-sep.F entmcm.F gen_rand_conf.F geomout.F gradient_p.F intcor.f initialize_p.F intcartderiv.F lagrangian_lesyng.F matmult.f mc.F mcm.F MD_A-MTS.F minimize_p.F minim_jlee.F minim_mcmf.F MP.F MREMD.F newconf.f parmread.F permut.F prng_32.F q_measure1.F q_measure3.F q_measure.F ran.f rattle.F readpdb.F readrtns_CSA.F regularize.F rmdd.f rmsd.F sc_move.F shift.F stochfric.F sumsld.f test.F thread.F timing.F together.F unres.F proc_proc.c ) if(NOT Fortran_COMPILER_NAME STREQUAL "ifort") set(UNRES_MDM_PP_SRC "${UNRES_MDM_PP_SRC} prng_32.F") endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort") #================================================ # Set comipiler flags for different sourcefiles #================================================ if (Fortran_COMPILER_NAME STREQUAL "ifort") set(FFLAGS0 "-ip -w" ) set(FFLAGS1 "-w -g -d2 -CA -CB" ) set(FFLAGS2 "-w -g -00 ") set(FFLAGS3 "-w -ipo " ) elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") set(FFLAGS0 "-std=legacy -I. " ) set(FFLAGS1 "-std=legacy -g -I. " ) set(FFLAGS2 "-std=legacy -I. ") set(FFLAGS3 "-std=legacy -I. " ) endif (Fortran_COMPILER_NAME STREQUAL "ifort") # Add MPI compiler flags if(UNRES_WITH_MPI) set(FFLAGS0 "${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_MDM_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_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} ) #========================================= # Settings for GAB force field #========================================= if(UNRES_MD_FF STREQUAL "GAB" ) # set preprocesor flags set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) #========================================= # Settings for E0LL2Y force field #========================================= elseif(UNRES_MD_FF STREQUAL "E0LL2Y") # set preprocesor flags set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" ) elseif(UNRES_MD_FF STREQUAL "4P") set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) endif(UNRES_MD_FF STREQUAL "GAB") #========================================= # System specific flags #========================================= if(${CMAKE_SYSTEM_NAME} MATCHES "Linux") set(CPPFLAGS "${CPPFLAGS} -DLINUX") endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux") #========================================= # Compiler specific flags #========================================= if (Fortran_COMPILER_NAME STREQUAL "ifort") # Add ifort preprocessor flags set(CPPFLAGS "${CPPFLAGS} -DPGI") elseif (Fortran_COMPILER_NAME STREQUAL "f95") # Add new gfortran flags set(CPPFLAGS "${CPPFLAGS} -DG77") elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") # Add old gfortran flags set(CPPFLAGS "${CPPFLAGS} -DG77") endif (Fortran_COMPILER_NAME STREQUAL "ifort") #========================================= # Add MPI preprocessor flags #========================================= if (UNRES_WITH_MPI) set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI") endif(UNRES_WITH_MPI) #========================================= # 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_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} ) # Apply preprocesor flags to proc_proc.c set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" ) #======================================== # Setting binary name #======================================== if(UNRES_WITH_MPI) # binary with mpi set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe") else(UNRES_WITH_MPI) # binary without mpi set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe") endif(UNRES_WITH_MPI) #========================================= # cinfo.f workaround for cmake #========================================= # get the current date TODAY(DATE) # generate cinfo.f set(CINFO "${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 ${UNRES_PATCH}' ") CINFO_FORMAT(${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 ") # add include path set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}") #========================================= # Set full unres MD-M sources #========================================= set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c ) #========================================= # Build the binary #========================================= add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} ) set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN}) set_property(TARGET UNRES_BIN-MD-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin ) #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB}) #========================================= # Link libraries #========================================= # link MPI library (libmpich.a) if(UNRES_WITH_MPI) target_link_libraries( UNRES_BIN-MD-M ${MPI_Fortran_LIBRARIES} ) endif(UNRES_WITH_MPI) # link libxdrf.a #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}") target_link_libraries( UNRES_BIN-MD-M xdrf ) #========================================= # Install Path #========================================= install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD) #========================================= # TESTS #========================================= #-- Copy all the data files from the test directory into the source directory #SET(UNRES_TEST_FILES # ala10.inp # ) #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES}) # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}") # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}") # ADD_CUSTOM_COMMAND ( # TARGET ${UNRES_BIN} # POST_BUILD # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest} # ) #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES}) #========================================= # Generate data test files #========================================= #if(NOT UNRES_WITH_MPI) # add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh ) #endif(NOT UNRES_WITH_MPI)