# # CMake project file for UNRES with Minimazation # enable_language (Fortran) #================================ # Set source file lists #================================ # sources used with FFLAGS0 set(UNRES_MIN_SRC0 arcos.f cartder.F cartprint.f chainbuild.F checkder_p.F convert.f djacob.f econstr_local.F gen_rand_conf.F geomout_min.F initialize_p.F intcartderiv.F intcor.f intlocal.f int_to_cart.f matmult.f minimize_p.F misc.f MP.F parmread.F pinorm.f printmat.f randgens.f readrtns_min.F rescode.f refsys.f rmdd.f sc_move.F sumsld.f timing.F unres_min.F ) # sources used with FFLAGS1 set(UNRES_MIN_SRC1 cored.f ) # sources used with FFLAGS2 set(UNRES_MIN_SRC2 readpdb.F ) # sources used with FFLAGS3 set(UNRES_MIN_SRC3 energy_p_new_barrier.F gradient_p.F ) # sources used with preprocesor flags (should also be listed above with FFLAGSX) set(UNRES_MIN_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_split-sep.F entmcm.F gen_rand_conf.F geomout_min.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_min.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 ) #================================================ # Set comipiler flags for different sourcefiles #================================================ if (Fortran_COMPILER_NAME STREQUAL "ifort") find_package (Threads) set(FFLAGS0 "-g -ip -w" ) set(FFLAGS1 "-w -g -d2 -CA -CB" ) set(FFLAGS2 "-w -g -00 ") set(FFLAGS3 "-g -w -ipo " ) elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") set(FFLAGS0 "-std=legacy -O " ) set(FFLAGS1 "-std=legacy -g -C" ) set(FFLAGS2 "-std=legacy -g -O0 ") set(FFLAGS3 "-std=legacy -O3" ) endif (Fortran_COMPILER_NAME STREQUAL "ifort") set_property(SOURCE ${UNRES_MIN_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} ) set_property(SOURCE ${UNRES_MIN_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} ) set_property(SOURCE ${UNRES_MIN_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} ) set_property(SOURCE ${UNRES_MIM_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") 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 "${CPPFLAGS} -DG77") elseif (Fortran_COMPILER_NAME STREQUAL "pgf90") set(CPPFLAGS "${CPPFLAGS} -DPGI") FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) list(APPEND UNRES_MIN_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f) endif (Fortran_COMPILER_NAME STREQUAL "ifort") # add 64-bit specific preprocessor flags if (architektura STREQUAL "64") set(CPPFLAGS "${CPPFLAGS} -DAMD64") endif (architektura STREQUAL "64") # Apply preprocesor flags to *.F files set_property(SOURCE ${UNRES_MIN_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} ) #======================================== # Setting binary name #======================================== set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MIN_single_${UNRES_MD_FF}.exe") #======================================== # cinfo.f workaround for Cmake #======================================== # get the current date TODAY(DATE) # generate cinfo.f set(CINFO "${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(${CINFO} "CPPFLAGS =" "${CPPFLAGS}") FILE(APPEND ${CINFO} " write(iout,*)'Version MINI energy and minimalization only' 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 MIN sources #========================================= set(UNRES_MIN_SRCS ${UNRES_MIN_SRC0} ${UNRES_MIN_SRC1} ${UNRES_MIN_SRC2} ${UNRES_MIN_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f ) #========================================= # Build the binary #========================================= add_executable(UNRES_MIN_BIN ${UNRES_MIN_SRCS} ) set_target_properties(UNRES_MIN_BIN PROPERTIES OUTPUT_NAME ${UNRES_BIN}) if (Fortran_COMPILER_NAME STREQUAL "ifort") target_link_libraries (UNRES_MIN_BIN ${CMAKE_THREAD_LIBS_INIT}) endif (Fortran_COMPILER_NAME STREQUAL "ifort") set_property(TARGET UNRES_MIN_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin ) #========================================= # Install Path #========================================= install(TARGETS UNRES_MIN_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MINIM) #========================================= # TESTS #========================================= #========================================= # Generate data test files #========================================= # test_single_ala.sh #========================================= FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh "#!/bin/sh export POT=GB export PREFIX=ala10 #----------------------------------------------------------------------------- UNRES_BIN=${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=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3 export SCPPAR=$DD/scp.parm export SCCORPAR=$DD/sccor_pdb_shelly.dat export PATTERN=$DD/patterns.cart #----------------------------------------------------------------------------- $UNRES_BIN ") # # File permissions workaround # FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE ) #========================================= # ala10.inp #========================================= file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp "ala10 unblocked SEED=-1111333 MD ONE_LETTER rescale_mode=2 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 & reset_moment=1000 reset_vel=1000 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 ") if(UNRES_MD_FF STREQUAL "E0LL2Y") FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_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_prota_E0LL2Y.sh #========================================= FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh "#!/bin/sh export POT=GB export FGPROCS=$2 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=$DD/rotamers_AM1_aura.10022007.parm export TORPAR=$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=$DD/fourier_opt.parm.1igd_hc_iter3_3 export SCPPAR=$DD/scp.parm export SCCORPAR=$DD/sccor_am1_pawel.dat export THETPARPDB=$DD/thetaml.5parm export ROTPARPDB=$DD/scgauss.parm export PATTERN=$DD/patterns.cart #----------------------------------------------------------------------------- echo CTEST_FULL_OUTPUT $UNRES_BIN ./prota_unres_energy_check.sh $1 ${UNRES_BIN} ") # # File permissions workaround # FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_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_MD_FF STREQUAL "E0LL2Y") # Add tests if(UNRES_MD_FF STREQUAL "GAB") # add_test(NAME UNRES-MIN_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh ) endif(UNRES_MD_FF STREQUAL "GAB") if(UNRES_MD_FF STREQUAL "E0LL2Y") add_test(NAME UNRES-MIN_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 ) add_test(NAME UNRES-MIN_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 ) add_test(NAME UNRES-MIN_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 ) endif(UNRES_MD_FF STREQUAL "E0LL2Y")