# # CMake project file for cluster analysis from WHAM for oligomeric proteins # enable_language (Fortran C) #================================ # Set source file lists #================================ set(UNRES_CLUSTER_WHAM_M_SRC0 arcos.f cartprint.f chainbuild.f contact.f convert.f energy_p_new.F fitsq.f geomout.F gnmr1.f hc.f icant.f initialize_p.F intcor.f int_from_cart1.f main_clust.F matmult.f misc.f noyes.f parmread.F permut.F pinorm.f printmat.f probabl.F read_coords.F readpdb.F readrtns.F rescode.f setup_var.f srtclust.f ssMD.F timing.F track.F wrtclust.f work_partition.F read_ref_str.F seq2chains.f chain_symmetry.F iperm.f rmscalc.F rmsnat.f TMscore.F refsys.f read_constr_homology.F ) set(UNRES_CLUSTER_WHAM_M_PP_SRC energy_p_new.F initialize_p.F geomout.F main_clust.F parmread.F probabl.F read_coords.F readrtns.F ssMD.F timing.F track.F work_partition.F permut.F read_ref_str.F chain_symmetry.F rmscalc.F TMscore.F read_constr_homology.F readpdb.F ) if(UNRES_DFA) set(UNRES_CLUSTER_WHAM_M_SRC0 ${UNRES_CLUSTER_WHAM_M_SRC0} dfa.F ) set(UNRES_CLUSTER_WHAM_M_PP_SRC ${UNRES_CLUSTER_WHAM_M_PP_SRC} dfa.F ) endif(UNRES_DFA) #================================================ # Set comipiler flags for different sourcefiles #================================================ if (Fortran_COMPILER_NAME STREQUAL "ifort") set(FFLAGS0 "-mcmodel=medium -shared-intel -ip -w -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") set(FFLAGS0 "-std=legacy -mcmodel=medium -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 "-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_CLUSTER_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} ) #========================================= # Settings for GAB force field #========================================= if(UNRES_MD_FF STREQUAL "GAB" ) # set preprocesor flags set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) #========================================= # Settings for E0LL2Y force field #========================================= elseif(UNRES_MD_FF STREQUAL "E0LL2Y") # set preprocesor flags set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" ) elseif(UNRES_MD_FF STREQUAL "4P") set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) elseif(UNRES_MD_FF STREQUAL "NEWCORR") set(CPPFLAGS "PROCOR -DSPLITELE -DCORRCD -DNEWCORR" ) endif(UNRES_MD_FF STREQUAL "GAB") #========================================= # Additional flags #========================================= set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DCLUST") if(UNRES_DFA) set(CPPFLAGS "${CPPFLAGS} -DDFA") endif(UNRES_DFA) #========================================= # Compiler specific flags #========================================= if (Fortran_COMPILER_NAME STREQUAL "ifort") # Add ifort preprocessor flags set(CPPFLAGS "${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_CLUSTER_WHAM_M_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f) endif (Fortran_COMPILER_NAME STREQUAL "ifort") #========================================= # System specific flags #========================================= if(${CMAKE_SYSTEM_NAME} MATCHES "Linux") set(CPPFLAGS "${CPPFLAGS} -DLINUX") endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux") #========================================= # Add MPI preprocessor flags #========================================= if (UNRES_WITH_MPI) set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI") endif(UNRES_WITH_MPI) #========================================= # Apply preprocesor flags to *.F files #========================================= set_property(SOURCE ${UNRES_CLUSTER_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} ) set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" ) #======================================== # Setting binary name #======================================== if(UNRES_DFA) set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_DFA.exe") else(UNRES_DFA) set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${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 path set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" ) set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" ) #========================================= # Set full unres CLUSTER sources #========================================= set(UNRES_CLUSTER_WHAM_M_SRCS ${UNRES_CLUSTER_WHAM_M_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c) #========================================= # Build the binary #========================================= add_executable(UNRES_CLUSTER_WHAM_M_BIN ${UNRES_CLUSTER_WHAM_M_SRCS} ) set_target_properties(UNRES_CLUSTER_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_WHAM_M_BIN}) set_property(TARGET UNRES_CLUSTER_WHAM_M_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin ) #========================================= # Link libraries #========================================= # link MPI libraries if(UNRES_WITH_MPI) target_link_libraries( UNRES_CLUSTER_WHAM_M_BIN ${MPI_Fortran_LIBRARIES} ) endif(UNRES_WITH_MPI) # link libxdrf.a target_link_libraries( UNRES_CLUSTER_WHAM_M_BIN xdrf ) #========================================= # Install Path #========================================= install(TARGETS UNRES_CLUSTER_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/cluster) #========================================= # TESTS #========================================= # MESSAGE (STATUS "${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/cluster_wham_mpi_E0LL2Y.sh "#!/bin/sh export POT=GB export INPUT=$1 export INTIN=$2 export OUTPUT=$3 export PDB=CART export COORD=CX export PRINTCOOR=PRINT_PDB #----------------------------------------------------------------------------- CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN} #----------------------------------------------------------------------------- DD=${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} $4 $CLUSTER_WHAM_BIN | uniq ./cluster_wham_check.sh $1 ") endif(UNRES_MD_FF STREQUAL "E0LL2Y") if(UNRES_MD_FF STREQUAL "NEWCORR") FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh "#!/bin/sh export POT=GB export INPUT=$1 export INTIN=$2 export OUTPUT=$3 export PDB=CART export COORD=CX export PRINTCOOR=PRINT_PDB #----------------------------------------------------------------------------- CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN} #----------------------------------------------------------------------------- DD=${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} $4 $CLUSTER_WHAM_BIN | uniq ./cluster_wham_check.sh $1 ") endif(UNRES_MD_FF STREQUAL "NEWCORR") # # File permissions workaround # FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_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 ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) if(UNRES_MD_FF STREQUAL "E0LL2Y") FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/cluster_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_clust.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.cx DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) add_test(NAME CLUSTER_WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh 1L2Y_clust 1L2Y_wham 1L2Y_clust 2 ) if(UNRES_DFA) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_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 CLUSTER_WHAM_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/cluster_wham_mpi_E0LL2Y.sh dfa_clust dfa_wham dfa_clust 2 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa ) endif(UNRES_DFA) endif(UNRES_MD_FF STREQUAL "E0LL2Y") if(UNRES_MD_FF STREQUAL "NEWCORR") FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/cluster_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_clust.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_wham.cx DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) add_test(NAME CLUSTER_WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh 1L2Y_clust 1L2Y_wham 1L2Y_clust 2 ) if(UNRES_DFA) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*" ) FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_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 CLUSTER_WHAM_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/cluster_wham_mpi_E0LL2Y.sh dfa_clust dfa_wham dfa_clust 2 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa ) endif(UNRES_DFA) endif(UNRES_MD_FF STREQUAL "NEWCORR")