source/unres/src_MD/CMakeLists.txt

   1 #
   2 # CMake project file for UNRES
   3 #
   4
   5 enable_language (Fortran)
   6
   7 # xdrf library
   8 add_subdirectory(xdrf)
   9
  10 # Set sources
  11 set(UNRES_MD_SRC0 unres.F arcos.f cartprint.f chainbuild.F convert.f
  12         initialize_p.F matmult.f readrtns.F parmread.F gen_rand_conf.F
  13         printmat.f map.f pinorm.f randgens.f rescode.f intcor.f timing.F
  14         misc.f intlocal.f cartder.F checkder_p.F econstr_local.F
  15         minimize_p.F sumsld.f cored.f rmdd.f geomout.F readpdb.F regularize.F
  16         thread.F fitsq.f mcm.F mc.F bond_move.f refsys.f check_sc_distr.f
  17         check_bond.f contact.f djacob.f eigen.f blas.f add.f entmcm.F
  18         minim_mcmf.F MP.F compare_s1.F prng_32.F banach.f rmsd.F elecont.f dihed_cons.F sc_move.F
  19         local_move.f intcartderiv.F lagrangian_lesyng.F stochfric.F kinetic_lesyng.f MD_A-MTS.F moments.f
  20         int_to_cart.f surfatom.f sort.f muca_md.f MREMD.F rattle.F gauss.f energy_split-sep.F
  21         q_measure.F gnmr1.f test.F )
  22
  23
  24 set(UNRES_MD_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
  25
  26 set(UNRES_MD_PP_SRC cartder.F chainbuild.F checkder_p.F compare_s1.F dihed_cons.F econstr_local.F
  27         energy_p_new_barrier.F energy_p_new-sep_barrier.F energy_split-sep.F entmcm.F gen_rand_conf.F
  28         geomout.F gradient_p.F initialize_p.F intcartderiv.F lagrangian_lesyng.F mc.F mcm.F MD_A-MTS.F
  29         minimize_p.F minim_mcmf.F MP.F MREMD.F parmread.F prng_32.F q_measure1.F q_measure3.F q_measure.F
  30         rattle.F readpdb.F readrtns.F regularize.F rmsd.F sc_move.F stochfric.F test.F thread.F timing.F
  31         unres.F )
  32
  33 # Set compiler flags for different sourcefiles
  34 set(FFLAGS0 "-O3 -ip -w -I${MPIF_INCLUDE_DIRECTORIES}" )
  35 set(FFLAGS1 "-c -w -g -d2 -CA -CB -I${MPIF_INCLUDE_DIRECTORIES}" )
  36 set(FFLAGS2 "-c -w -g -00 -I${MPIF_INCLUDE_DIRECTORIES} ")
  37 set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report -I${MPIF_INCLUDE_DIRECTORIES}" )
  38
  39 set_property(SOURCE ${UNRES_MD_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
  40 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
  41 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
  42 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
  43
  44 # Compile code
  45
  46 if(UNRES_FF STREQUAL "GAB")
  47 # GAB forcefield compile Conditions
  48
  49 if (Fortran_COMPILER_NAME STREQUAL "ifort")
  50 # do ifort specific stuff
  51 # set preprocesor flags
  52   set(CPPFLAGS "-DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DSPLITELE -DLANGO -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
  53 # Apply them to *.F sources
  54 #add_definitions( ${CPPFLAGS} )
  55
  56 #SET(CMAKE_Fortran_COMPILE_OBJECT "<CMAKE_Fortran_COMPILER> ${CMAKE_START_TEMP_FILE} <FLAGS> -DLINUX -c <SOURCE> -o <OBJECT> ${CMAKE_END_TEMP_FILE}")
  57 #  set_property(SOURCE readrtns.F PROPERTY COMPILE_DEFINITIONS "-DMPI"  )
  58 # Set output binary
  59   set(UNRES_BIN "unres_ifort_MPICH_GAB.exe" )
  60 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
  61
  62
  63 else(UNRES_FF strequal "E0LL2Y")
  64   set(CPPFLAGS -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DSPLITELE -DLANG0 )
  65 endif()
  66
  67 set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "" )
  68 add_executable(compinfo compinfo.c)
  69 add_custom_command(OUTPUT cinfo.f COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true )
  70 #set_property(TARGET ${UNRES_BIN} PROPERTY COMPILE_DEFINITIONS MPI )
  71 add_executable(${UNRES_BIN} ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} cinfo.f )
  72