# # CMake project file for UNRES CSA version # enable_language (Fortran) #================================ # Set source file lists #================================ set(UNRES_CSA_SRC0 arcos.f banach.f bank.F cartder.F cartprint.f chainbuild.F checkder_p.F contact.f convert.f cored.f csa.F dfa.F diff12.f distfit.f djacob.f econstr_local.F elecont.f energy_p_new_barrier.F fitsq.f gen_rand_conf.F geomout_min.F gradient_p.F indexx.f initialize_p.F intcartderiv.F intcor.f intlocal.f int_to_cart.f local_move.f matmult.f minimize_p.F minim_jlee.F minim_mult.F misc.f MP.F newconf.F parmread.F pinorm.f printmat.f prng_32.F randgens.f ran.f readpdb.F readrtns_csa.F refsys.f rescode.f rmdd.f rmsd.F sc_move.F shift.F sumsld.f test.F timing.F TMscore_subroutine.f together.F unres_csa.F gnmr1.f ) set(UNRES_CSA_SRC3 energy_p_new_barrier.F gradient_p.F ) set(UNRES_CSA_PP_SRC bank.F cartder.F chainbuild.F checkder_p.F csa.F dfa.F econstr_local.F energy_p_new_barrier.F gen_rand_conf.F geomout_min.F gradient_p.F initialize_p.F intcartderiv.F minimize_p.F minim_jlee.F minim_mult.F MP.F newconf.F parmread.F prng_32.F readpdb.F readrtns_csa.F rmsd.F sc_move.F shift.F test.F timing.F together.F unres_csa.F ) #================================================ # Set comipiler flags for different sourcefiles #================================================ if (Fortran_COMPILER_NAME STREQUAL "ifort") set(FFLAGS0 "-c -ip -w" ) set(FFLAGS1 "-c -w -g -d2 -CA -CB" ) set(FFLAGS2 "-c -w -g -00 ") #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" ) set(FFLAGS3 "-c -w -ipo " ) elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") set(FFLAGS0 "-std=legacy -cpp -c -I. ") set(FFLAGS1 "-std=legacy -cpp -c -g -I. " ) set(FFLAGS2 "-std=legacy -cpp -c -I. ") set(FFLAGS3 "-cpp -c -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_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 ${FFLAGS3} ) #========================================= # Settings for CSA force fields #========================================= if(UNRES_CSA_FF STREQUAL "CASP3" ) set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DCRYST_TOR" ) elseif(UNRES_CSA_FF STREQUAL "ALPHA") set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) elseif(UNRES_CSA_FF STREQUAL "BETA") set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) elseif(UNRES_CSA_FF STREQUAL "ALPHABETA") set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) elseif(UNRES_CSA_FF STREQUAL "CASP5") set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) elseif(UNRES_CSA_FF STREQUAL "3P") set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) elseif(UNRES_CSA_FF STREQUAL "4P") set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) elseif(UNRES_CSA_FF STREQUAL "GAB" ) set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) elseif(UNRES_CSA_FF STREQUAL "E0LL2Y" ) set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" ) endif(UNRES_CSA_FF STREQUAL "CASP3") #========================================= # System specific flags #========================================= if(${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 "${CPPFLAGS} -DG77") elseif (Fortran_COMPILER_NAME STREQUAL "pgf90") set(CPPFLAGS "${CPPFLAGS} -DPGI") FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) list(APPEND UNRES_CSA_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f) endif (Fortran_COMPILER_NAME STREQUAL "ifort") #========================================= # Add MPI preprocessor flags #========================================= set(CPPFLAGS "${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 ${CPPFLAGS} ) #======================================== # Setting binary name #======================================== set(UNRES_BIN "unresCSA_${Fortran_COMPILER_NAME}_MPI_${UNRES_CSA_FF}.exe") #========================================= # cinfo.f workaround for CMake #========================================= # get the current date TODAY(DATE) # generate cinfo.f set(CINFO "${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 ") # 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 ) #========================================= # 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-CSA PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin ) #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB}) #========================================= # Link libraries #========================================= # link MPI library (libmpich.a) target_link_libraries( UNRES_BIN-CSA ${MPI_Fortran_LIBRARIES} ) # link libxdrf.a #target_link_libraries( ${UNRES_BIN} xdrf ) #========================================= # Install Path #========================================= install(TARGETS UNRES_BIN-CSA DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/CSA) #========================================= # TESTS #========================================= if(UNRES_CSA_FF STREQUAL "4P") FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_4P.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.CSA.native.int DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE ) #========================================= # test_csa_4P.sh #========================================= FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh "#!/bin/sh export POT=GB export FGPROCS=1 export PREFIX=$1 #----------------------------------------------------------------------------- UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN} #----------------------------------------------------------------------------- DD=${CMAKE_SOURCE_DIR}/PARAM export BONDPAR=$DD/bond.parm export THETPAR=$DD/thetaml.5parm export ROTPAR=$DD/scgauss.parm export TORPAR=$DD/torsion_631Gdp.parm export TORDPAR=$DD/torsion_double_631Gdp.parm export ELEPAR=$DD/electr_631Gdp.parm export SIDEPAR=$DD/sc_GB_opt.4P5_iter33_3r export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3 #export SCCORPAR=$DD/rotcorr_AM1.parm export SCCORPAR=$DD/sccor_am1_pawel.dat export SCPPAR=$DD/scp.parm export PATTERN=$DD/patterns.cart export PRINT_PARM=NO #----------------------------------------------------------------------------- echo CTEST_FULL_OUTPUT $UNRES_BIN ./csa_energy_check.sh $1 ") # # File permissions workaround # FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE ) endif(UNRES_CSA_FF STREQUAL "4P") if(UNRES_CSA_FF STREQUAL "E0LL2Y") FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE ) #========================================= # test_csa_E0LL2Y.sh #========================================= FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh "#!/bin/sh export POT=GB export FGPROCS=1 export PREFIX=$1 #----------------------------------------------------------------------------- UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN} #----------------------------------------------------------------------------- DD=${CMAKE_SOURCE_DIR}/PARAM export BONDPAR=$DD/bond_AM1.parm export THETPAR=$DD/theta_abinitio.parm export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm export THETPARPDB=$DD/thetaml.5parm export ROTPARPDB=$DD/scgauss.parm export TORPAR=$DD/torsion_631Gdp.parm export TORDPAR=$DD/torsion_double_631Gdp.parm export ELEPAR=$DD/electr_631Gdp.parm export SIDEPAR=$DD/scinter_$POT.parm export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3 #export SCCORPAR=$DD/rotcorr_AM1.parm export SCCORPAR=$DD/sccor_am1_pawel.dat export SCPPAR=$DD/scp.parm export PATTERN=$DD/patterns.cart export PRINT_PARM=NO #----------------------------------------------------------------------------- echo CTEST_FULL_OUTPUT $UNRES_BIN ./csa_energy_check.sh $1 ") # # File permissions workaround # FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE ) endif(UNRES_CSA_FF STREQUAL "E0LL2Y") # Add tests # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}") if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam") MESSAGE (STATUS "LAM MPI library detected") set (boot_lam "-boot") else() set (boot_lam "") endif() if (UNRES_SRUN) set (np "-n") set (mpiexec "srun") elseif(UNRES_MPIRUN) set (np "-np") set (mpiexec "mpirun") else() set (np "-np") set (mpiexec "mpiexec") endif() if(UNRES_CSA_FF STREQUAL "4P") add_test(NAME UNRES_CSA_global COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_4P ) add_test(NAME UNRES_CSA_local COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_local_4P ) endif(UNRES_CSA_FF STREQUAL "4P") if(UNRES_CSA_FF STREQUAL "E0LL2Y") add_test(NAME UNRES_CSA_global_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa ) add_test(NAME UNRES_CSA_local_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa_local ) endif(UNRES_CSA_FF STREQUAL "E0LL2Y")