# # CMake project file for WHAM multichain version # enable_language (Fortran) #================================ # Set source file lists #================================ set(UNRES_WHAM_M_SRC0 wham_multparm.F bxread.F xread.F cxread.F enecalc1.F energy_p_new.F initialize_p.F molread_zs.F openunits.F readrtns.F read_constr_homology.F arcos.f cartder.f cartprint.f chainbuild.F geomout.F gnmr1.f icant.f intcor.f int_from_cart.f refsys.f make_ensemble1.F matmult.f misc.f mygetenv.F parmread.F permut.F seq2chains.f chain_symmetry.F iperm.f pinorm.f printmat.f rescode.f setup_var.f slices.F store_parm.F timing.F wham_calc1.F PMFprocess.F oligomer.F readrtns_compar.F readpdb.F fitsq.f contact.f elecont.f contfunc.f cont_frag.f conf_compar.F match_contact.f angnorm.f odlodc.f promienie.f qwolynes.f read_ref_str.F rmscalc.F secondary.f proc_cont.f define_pairs.f mysort.f ssMD.F ) set(UNRES_WHAM_M_PP_SRC bxread.F chainbuild.F chain_symmetry.F conf_compar.F cxread.F enecalc1.F energy_p_new.F geomout.F initialize_p.F make_ensemble1.F molread_zs.F mygetenv.F oligomer.F openunits.F parmread.F permut.F PMFprocess.F read_constr_homology.F read_dist_constr.F readpdb.F read_ref_str.F readrtns_compar.F readrtns.F rmscalc.F slices.F ssMD.F store_parm.F timing.F wham_calc1.F wham_multparm.F xread.F ) if(UNRES_DFA) set(UNRES_WHAM_M_SRC0 ${UNRES_WHAM_M_SRC0} dfa.F ) set(UNRES_WHAM_M_PP_SRC ${UNRES_WHAM_M_PP_SRC} dfa.F ) endif(UNRES_DFA) #================================================ # Set compiler flags for different sourcefiles #================================================ if (Fortran_COMPILER_NAME STREQUAL "ifort") set(FFLAGS0 "-mcmodel=medium -shared-intel -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") set(FFLAGS0 "-mcmodel=medium -std=legacy -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) elseif (Fortran_COMPILER_NAME STREQUAL "pgf90") set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) else () set(FFLAGS0 "-g -mcmodel=medium -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) endif (Fortran_COMPILER_NAME STREQUAL "ifort") #========================================= # Add MPI compiler flags #========================================= if(UNRES_WITH_MPI) set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}") endif(UNRES_WITH_MPI) set_property(SOURCE ${UNRES_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} ) #========================================= # Settings for GAB force field #========================================= if(UNRES_MD_FF STREQUAL "GAB" ) # set preprocesor flags set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) #========================================= # Settings for E0LL2Y force field #========================================= elseif(UNRES_MD_FF STREQUAL "E0LL2Y") # set preprocesor flags set(CPPFLAGS "PROCOR -DSPLITELE " ) elseif(UNRES_MD_FF STREQUAL "4P") set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) elseif(UNRES_MD_FF STREQUAL "NEWCORR") set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" ) endif(UNRES_MD_FF STREQUAL "GAB") #========================================= # Additional flags #========================================= set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DWHAM") if(UNRES_DFA) set(CPPFLAGS "${CPPFLAGS} -DDFA") endif(UNRES_DFA) #========================================= # System specific flags #========================================= if(${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_WHAM_M_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f) set(CMAKE_EXE_LINKER_FLAGS "-Bdynamic") endif (Fortran_COMPILER_NAME STREQUAL "ifort") #========================================= # Add MPI preprocessor flags #========================================= set(CPPFLAGS "${CPPFLAGS} -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_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} ) #======================================== # Setting binary name #======================================== if(UNRES_DFA) set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_DFA.exe") else(UNRES_DFA) set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe") endif(UNRES_DFA) #========================================= # cinfo.f workaround for CMake #========================================= # get the current date TODAY(DATE) # generate cinfo.f set(CINFO "${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 paths 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_WHAM_M_SRCS ${UNRES_WHAM_M_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f ) #========================================= # Build the binary #========================================= add_executable(UNRES_WHAM_M_BIN ${UNRES_WHAM_M_SRCS} ) set_target_properties(UNRES_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_M_BIN}) set_property(TARGET UNRES_WHAM_M_BIN 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_WHAM_M_BIN ${MPI_Fortran_LIBRARIES} ) # link libxdrf.a target_link_libraries( UNRES_WHAM_M_BIN xdrf ) #========================================= # Install Path #========================================= install(TARGETS UNRES_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/wham) #========================================= # TESTS #========================================= # MESSAGE (STATUS "${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_MD_FF STREQUAL "E0LL2Y") FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh "#!/bin/sh export POT=GB export PREFIX=$1 #----------------------------------------------------------------------------- WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN} #----------------------------------------------------------------------------- DD=${CMAKE_SOURCE_DIR}/PARAM export BONDPAR=$DD/bond_AM1_ext_dum.parm export THETPAR=$DD/theta_abinitio_old_ext.parm export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm export TORPAR=$DD/torsion_631Gdp_old_ext.parm export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm export ELEPAR=$DD/electr_631Gdp_ext.parm export SIDEPAR=$DD/scinter_GB_ext_lip.parm export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3 export SCPPAR=$DD/scp_ext.parm export SCCORPAR=$DD/sccor_am1_pawel_ext.dat export THETPARPDB=$DD/thetaml_ext.5parm export ROTPARPDB=$DD/scgauss_ext.parm export PATTERN=$DD/patterns.cart export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm export CONTFUNC=GB export SIDEP=$DD/contact_ext.3.parm export SCRATCHDIR=. #----------------------------------------------------------------------------- echo CTEST_FULL_OUTPUT ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN ./wham_check.sh $1 ") endif(UNRES_MD_FF STREQUAL "E0LL2Y") if(UNRES_MD_FF STREQUAL "NEWCORR") FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh "#!/bin/sh export POT=GB export PREFIX=$1 #----------------------------------------------------------------------------- WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN} #----------------------------------------------------------------------------- DD=${CMAKE_SOURCE_DIR}/PARAM export BONDPAR=$DD/bond_AM1_ext_dum.parm export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm export ELEPAR=$DD/electr_631Gdp_ext.parm export SIDEPAR=$DD/scinter_GB_ext_lip.parm export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18 export SCPPAR=$DD/scp_ext.parm export SCCORPAR=$DD/sccor_am1_pawel_ext.dat export THETPARPDB=$DD/thetaml_ext.5parm export ROTPARPDB=$DD/scgauss_ext.parm export PATTERN=$DD/patterns.cart export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm export CONTFUNC=GB export SIDEP=$DD/contact_ext.3.parm export SCRATCHDIR=. #----------------------------------------------------------------------------- echo CTEST_FULL_OUTPUT ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN ./wham_check.sh $1 ") endif(UNRES_MD_FF STREQUAL "NEWCORR") # # File permissions workaround # FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE ) if(UNRES_MD_FF STREQUAL "E0LL2Y") FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/wham_check.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd_MD000.cx DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) if(UNRES_DFA) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE ) add_test(NAME WHAM_M_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/wham_mpi_E0LL2Y.sh dfa_wham 2 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa ) endif(UNRES_DFA) add_test(NAME WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 ) endif(UNRES_MD_FF STREQUAL "E0LL2Y") if(UNRES_MD_FF STREQUAL "NEWCORR") FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/wham_check.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_wham.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_remd_MD000.cx DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) if(UNRES_DFA) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.pdb" ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.sco" ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.dat" ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*" ) FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE ) add_test(NAME WHAM_M_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/wham_mpi_E0LL2Y.sh dfa_wham 2 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa ) endif(UNRES_DFA) add_test(NAME WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 ) endif(UNRES_MD_FF STREQUAL "NEWCORR")