# # CMake project file for UNRES with MD for single chains # enable_language (Fortran) #================================ # build the xdrf library #================================ add_subdirectory(xdrf) #================================ # Set source file lists #================================ set(UNRES_MD_SRC0 unres.F arcos.f cartprint.f chainbuild.F convert.f initialize_p.F matmult.f readrtns.F parmread.F gen_rand_conf.F printmat.f map.f pinorm.f randgens.f rescode.f intcor.f timing.F misc.f intlocal.f cartder.F checkder_p.F econstr_local.F minimize_p.F sumsld.f cored.f rmdd.f geomout.F readpdb.F regularize.F thread.F fitsq.f mcm.F mc.F bond_move.f refsys.f check_sc_distr.f check_bond.f contact.f djacob.f eigen.f blas.f add.f entmcm.F minim_mcmf.F MP.F compare_s1.F prng_32.F banach.f rmsd.F elecont.f dihed_cons.F sc_move.F local_move.f intcartderiv.F lagrangian_lesyng.F stochfric.F kinetic_lesyng.f MD_A-MTS.F moments.f int_to_cart.f surfatom.f sort.f muca_md.f MREMD.F rattle.F gauss.f energy_split-sep.F q_measure.F gnmr1.f test.F ) set(UNRES_MD_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F ) set(UNRES_MD_PP_SRC cartder.F chainbuild.F checkder_p.F compare_s1.F dihed_cons.F econstr_local.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 initialize_p.F intcartderiv.F lagrangian_lesyng.F mc.F mcm.F MD_A-MTS.F minimize_p.F minim_mcmf.F MP.F MREMD.F parmread.F prng_32.F q_measure1.F q_measure3.F q_measure.F rattle.F readpdb.F readrtns.F regularize.F rmsd.F sc_move.F stochfric.F test.F thread.F timing.F unres.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 "-c -I. " ) set(FFLAGS1 "-c -g -I. " ) set(FFLAGS2 "-c -I. ") #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" ) set(FFLAGS3 "-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}") endif(UNRES_WITH_MPI) set_property(SOURCE ${UNRES_MD_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_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} ) #========================================= # Settings for GAB force field #========================================= if(UNRES_FF STREQUAL "GAB" ) # set preprocesor flags set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANGO -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) if (Fortran_COMPILER_NAME STREQUAL "ifort") # Add ifort preprocessor flags set(CPPFLAGS "${CPPFLAGS} -DPGI") elseif (Fortran_COMPILER_NAME STREQUAL "f95") # Add gfortran flags set(CPPFLAGS "${CPPFLAGS} -DG77") elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") # Add gfortran flags set(CPPFLAGS "${CPPFLAGS} -DG77") endif (Fortran_COMPILER_NAME STREQUAL "ifort") #========================================= # Settings for E0LL2Y force field #========================================= elseif(UNRES_FF STREQUAL "E0LL2Y") # set preprocesor flags set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANG0" ) if (Fortran_COMPILER_NAME STREQUAL "ifort") # Add ifort preprocessor flags set(CPPFLAGS "${CPPFLAGS} -DPGI") endif (Fortran_COMPILER_NAME STREQUAL "ifort") endif(UNRES_FF STREQUAL "GAB") # Add MPI preprocessor flags if (UNRES_WITH_MPI) set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI") endif(UNRES_WITH_MPI) # Apply preprocesor flags to *.F files set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} ) #======================================== # Setting binary name #======================================== if(UNRES_WITH_MPI) # binary with mpi set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_FF}.exe") else(UNRES_WITH_MPI) # binary without mpi set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_FF}.exe") endif(UNRES_WITH_MPI) #========================================= # cinfo.f stupid workaround for cmake # - shame on me ]:) #========================================= set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" ) add_executable(compinfo-md compinfo.c) set_target_properties(compinfo-md PROPERTIES OUTPUT_NAME compinfo) set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" ) add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/COMMON.IOUNITS ${CMAKE_CURRENT_BINARY_DIR}/COMMON.IOUNITS COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true DEPENDS ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ) set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} ) #========================================= # Set full unres MD sources #========================================= set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${UNRES_CINFO_DIR}/cinfo.f ) #========================================= # Build the binary #========================================= add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} ) set_target_properties(UNRES_BIN-MD 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}) #========================================= # Link libraries #========================================= # link MPI library (libmpich.a) if(UNRES_WITH_MPI) target_link_libraries( UNRES_BIN-MD ${MPIF_LIBRARIES} ) endif(UNRES_WITH_MPI) # link libxdrf.a #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}") target_link_libraries( UNRES_BIN-MD xdrf ) #========================================= # 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 #========================================= # test_single_ala.sh #========================================= FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh "#!/bin/sh export POT=GB export PREFIX=ala10 #----------------------------------------------------------------------------- UNRES_BIN=./${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.1gab_3S_qclass5no310-shan2-sc-16-10-8k export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3 export SCPPAR=$DD/scp.parm export SCCORPAR=$DD/rotcorr_AM1.parm export PATTERN=$DD/patterns.cart #----------------------------------------------------------------------------- $UNRES_BIN ") #========================================= # ala10.inp #========================================= file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp "ala10 unblocked SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 & reset_moment=1000 reset_vel=1000 MDPDB WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 & WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 & WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 & WVDWPP=0.11371 WHPB=1.00000 & CUTOFF=7.00000 WCORR4=0.00000 12 XAAAAAAAAAAX 0 0 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000 90.0000 90.0000 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000 180.0000 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000 110.0000 110.0000 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.0000 -120.0000 ") # Add tests 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)