source/cluster/wham/src-HCD-5D/CMakeLists.txt

   1 #
   2 # CMake project file for cluster analysis from WHAM for oligomeric proteins
   3 #
   4
   5 enable_language (Fortran C)
   6
   7 #================================
   8 # Set source file lists
   9 #================================
  10 set(UNRES_CLUSTER_WHAM_M_SRC0
  11          arcos.f
  12          cartprint.f
  13          chainbuild.f
  14          contact.f
  15          convert.f
  16          energy_p_new.F
  17          fitsq.f
  18          geomout.F
  19          gnmr1.f
  20          hc.f
  21          icant.f
  22          initialize_p.F
  23          intcor.f
  24          int_from_cart1.f
  25          main_clust.F
  26          matmult.f
  27          misc.f
  28          noyes.f
  29          parmread.F
  30          permut.F
  31          pinorm.f
  32          printmat.f
  33          probabl.F
  34          read_coords.F
  35          readpdb-mult.F
  36          readrtns.F
  37          rescode.f
  38          setup_var.f
  39          srtclust.f
  40          ssMD.F
  41          timing.F
  42          track.F
  43          wrtclust.f
  44          work_partition.F
  45          read_ref_str.F
  46          seq2chains.f
  47          chain_symmetry.F
  48          iperm.f
  49          rmscalc.F
  50          rmsnat.f
  51          TMscore.F
  52          refsys.f
  53          read_constr_homology.F
  54          boxshift.f
  55 )
  56
  57 set(UNRES_CLUSTER_WHAM_M_PP_SRC
  58         energy_p_new.F
  59         initialize_p.F
  60         geomout.F
  61         main_clust.F
  62         parmread.F
  63         probabl.F
  64         read_coords.F
  65         readrtns.F
  66         ssMD.F
  67         timing.F
  68         track.F
  69         work_partition.F
  70         permut.F
  71         read_ref_str.F
  72         chain_symmetry.F
  73         rmscalc.F
  74         TMscore.F
  75         read_constr_homology.F
  76         readpdb-mult.F
  77 )
  78
  79 if(UNRES_DFA)
  80  set(UNRES_CLUSTER_WHAM_M_SRC0 ${UNRES_CLUSTER_WHAM_M_SRC0} dfa.F )
  81  set(UNRES_CLUSTER_WHAM_M_PP_SRC ${UNRES_CLUSTER_WHAM_M_PP_SRC} dfa.F )
  82 endif(UNRES_DFA)
  83
  84
  85 #================================================
  86 # Set comipiler flags for different sourcefiles
  87 #================================================
  88 if (Fortran_COMPILER_NAME STREQUAL "ifort")
  89   set(FFLAGS0 "-mcmodel=medium -shared-intel -ip -w -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres"  )
  90 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
  91   set(FFLAGS0 "-std=legacy -mcmodel=medium -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
  92 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
  93   set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
  94 elseif (Fortran_COMPILER_NAME STREQUAL "ftn")
  95   set(FFLAGS0 "-mcmodel=medium -shared-intel -ip -w -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
  96 else ()
  97   set(FFLAGS0 "-mcmodel=medium -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
  98 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
  99
 100 #=========================================
 101 # Add MPI compiler flags
 102 #=========================================
 103 if(UNRES_WITH_MPI)
 104  if (NOT MPI_Fortran_INCLUDE_PATH STREQUAL "")
 105   set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
 106  endif()
 107 endif(UNRES_WITH_MPI)
 108
 109 set_property(SOURCE ${UNRES_CLUSTER_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
 110
 111 #=========================================
 112 #  Settings for GAB force field
 113 #=========================================
 114 if(UNRES_MD_FF STREQUAL "GAB" )
 115    # set preprocesor flags
 116    set(CPPFLAGS "PROCOR  -DSPLITELE -DCRYST_BOND  -DCRYST_THETA -DCRYST_SC  -DSCCORPDB -DFOURBODY" )
 117
 118 #=========================================
 119 #  Settings for E0LL2Y force field
 120 #=========================================
 121 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
 122    # set preprocesor flags
 123    set(CPPFLAGS "PROCOR  -DSPLITELE -DSCCORPDB -DFOURBODY" )
 124 elseif(UNRES_MD_FF STREQUAL "4P")
 125   set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB -DFOURBODY" )
 126 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
 127   set(CPPFLAGS "PROCOR  -DSPLITELE -DCORRCD -DNEWCORR" )
 128 endif(UNRES_MD_FF STREQUAL "GAB")
 129
 130 #=========================================
 131 # Additional flags
 132 #=========================================
 133 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DCLUST")
 134
 135 if(UNRES_DFA)
 136  set(CPPFLAGS "${CPPFLAGS} -DDFA")
 137 endif(UNRES_DFA)
 138
 139 if(UNRES_5D)
 140  set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG" )
 141 endif()
 142
 143 #=========================================
 144 # Compiler specific flags
 145 #=========================================
 146 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 147   # Add ifort preprocessor flags
 148   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 149 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 150   # Add new gfortran flags
 151   set(CPPFLAGS "${CPPFLAGS} -DG77")
 152 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 153   # Add old gfortran flags
 154   set(CPPFLAGS "${CPPFLAGS} -DG77")
 155 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
 156   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 157   FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 158   list(APPEND UNRES_CLUSTER_WHAM_M_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
 159 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 160
 161
 162 #=========================================
 163 # System specific flags
 164 #=========================================
 165 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 166   set(CPPFLAGS "${CPPFLAGS} -DLINUX")
 167 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 168
 169 #=========================================
 170 # Add MPI preprocessor flags
 171 #=========================================
 172 if (UNRES_WITH_MPI)
 173   set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
 174 endif(UNRES_WITH_MPI)
 175
 176
 177 #=========================================
 178 # Apply preprocesor flags to *.F files
 179 #=========================================
 180 set_property(SOURCE ${UNRES_CLUSTER_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
 181
 182 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
 183
 184 #========================================
 185 #  Setting binary name
 186 #========================================
 187
 188 set(DFA "")
 189 set(HCD-5D "")
 190 if(UNRES_DFA)
 191  set(DFA "_DFA")
 192 endif()
 193 if(UNRES_5D)
 194  set(HCD-5D "_HCD-5D")
 195 endif()
 196 set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
 197
 198 #=========================================
 199 # cinfo.f workaround for CMake
 200 #=========================================
 201 # get the current date
 202 TODAY(DATE)
 203 # generate cinfo.f
 204
 205 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
 206 FILE(WRITE ${CINFO}
 207 "C CMake generated file
 208        subroutine cinfo
 209        include 'COMMON.IOUNITS'
 210        write(iout,*)'++++ Compile info ++++'
 211        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
 212 ")
 213
 214 CINFO_FORMAT(${CINFO} "Cmake run on " "${DATE}" )
 215 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
 216 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
 217 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
 218 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
 219 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
 220 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
 221
 222 FILE(APPEND ${CINFO}
 223 "       write(iout,*)'++++ End of compile info ++++'
 224        return
 225        end ")
 226
 227 # set include path
 228 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
 229
 230
 231 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
 232
 233
 234 #=========================================
 235 # Set full unres CLUSTER sources
 236 #=========================================
 237 set(UNRES_CLUSTER_WHAM_M_SRCS ${UNRES_CLUSTER_WHAM_M_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c)
 238
 239 #=========================================
 240 # Build the binary
 241 #=========================================
 242 add_executable(UNRES_CLUSTER_WHAM_M_BIN ${UNRES_CLUSTER_WHAM_M_SRCS} )
 243 set_target_properties(UNRES_CLUSTER_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_WHAM_M_BIN})
 244 set_property(TARGET UNRES_CLUSTER_WHAM_M_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 245
 246 #=========================================
 247 # Link libraries
 248 #=========================================
 249 # link MPI libraries
 250 if(UNRES_WITH_MPI)
 251   target_link_libraries( UNRES_CLUSTER_WHAM_M_BIN ${MPI_Fortran_LIBRARIES} )
 252 endif(UNRES_WITH_MPI)
 253 # link libxdrf.a
 254 target_link_libraries( UNRES_CLUSTER_WHAM_M_BIN xdrf )
 255
 256
 257 #=========================================
 258 # Install Path
 259 #=========================================
 260 install(TARGETS UNRES_CLUSTER_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/cluster)
 261
 262
 263 #=========================================
 264 # TESTS
 265 #=========================================
 266
 267 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 268   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 269      MESSAGE (STATUS "LAM MPI library detected")
 270      set (boot_lam "-boot")
 271   else()
 272      set (boot_lam "")
 273   endif()
 274
 275   if (UNRES_SRUN)
 276    set (np "-n")
 277    set (mpiexec "srun")
 278   elseif(UNRES_MPIRUN)
 279    set (np "-np")
 280    set (mpiexec "mpirun")
 281   else()
 282    set (np "-np")
 283    set (mpiexec "mpiexec")
 284   endif()
 285
 286 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 287 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 288 "#!/bin/sh
 289 export POT=GB
 290 export INPUT=$1
 291 export INTIN=$2
 292 export OUTPUT=$3
 293 export PDB=CART
 294 export COORD=CX
 295 export PRINTCOOR=PRINT_PDB
 296 #-----------------------------------------------------------------------------
 297 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
 298 #-----------------------------------------------------------------------------
 299 DD=${CMAKE_SOURCE_DIR}/PARAM
 300 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 301 export THETPAR=$DD/theta_abinitio_old_ext.parm
 302 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 303 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 304 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 305 export ELEPAR=$DD/electr_631Gdp_ext.parm
 306 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 307 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 308 export SCPPAR=$DD/scp_ext.parm
 309 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 310 export THETPARPDB=$DD/thetaml_ext.5parm
 311 export ROTPARPDB=$DD/scgauss_ext.parm
 312 export PATTERN=$DD/patterns.cart
 313 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 314 export CONTFUNC=GB
 315 export SIDEP=$DD/contact_ext.3.parm
 316 export SCRATCHDIR=.
 317 #-----------------------------------------------------------------------------
 318 echo CTEST_FULL_OUTPUT
 319 ${mpiexec} ${boot_lam} ${np} $4 $CLUSTER_WHAM_BIN  | uniq
 320 ./cluster_wham_check.sh $1
 321 ")
 322 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 323
 324 if(UNRES_MD_FF STREQUAL "NEWCORR")
 325 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 326 "#!/bin/sh
 327 export POT=GB
 328 export INPUT=$1
 329 export INTIN=$2
 330 export OUTPUT=$3
 331 export PDB=CART
 332 export COORD=CX
 333 export PRINTCOOR=PRINT_PDB
 334 #-----------------------------------------------------------------------------
 335 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
 336 #-----------------------------------------------------------------------------
 337 DD=${CMAKE_SOURCE_DIR}/PARAM
 338 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 339 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 340 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 341 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 342 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
 343 export ELEPAR=$DD/electr_631Gdp_ext.parm
 344 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 345 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 346 export SCPPAR=$DD/scp_ext.parm
 347 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 348 export THETPARPDB=$DD/thetaml_ext.5parm
 349 export ROTPARPDB=$DD/scgauss_ext.parm
 350 export PATTERN=$DD/patterns.cart
 351 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 352 export CONTFUNC=GB
 353 export SIDEP=$DD/contact_ext.3.parm
 354 export SCRATCHDIR=.
 355 #-----------------------------------------------------------------------------
 356 echo CTEST_FULL_OUTPUT
 357 ${mpiexec} ${boot_lam} ${np} $4 $CLUSTER_WHAM_BIN  | uniq
 358 ./cluster_wham_check.sh $1
 359 ")
 360 endif(UNRES_MD_FF STREQUAL "NEWCORR")
 361
 362 #
 363 # File permissions workaround
 364 #
 365 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 366         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 367         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 368 )
 369
 370 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 371         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 372
 373 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 374  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/cluster_wham_check.sh
 375         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 376         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 377  )
 378
 379  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_clust.inp
 380         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 381
 382  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.cx
 383         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 384
 385  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 )
 386
 387  if(UNRES_DFA)
 388   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
 389         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 390
 391   FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 392         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
 393         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 394   )
 395
 396   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 )
 397
 398  endif(UNRES_DFA)
 399 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 400
 401 if(UNRES_MD_FF STREQUAL "NEWCORR")
 402
 403   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/cluster_wham_check.sh
 404         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 405         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 406   )
 407
 408   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_clust.inp
 409         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 410
 411   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_wham.cx
 412         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 413
 414   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 )
 415   if(UNRES_DFA)
 416
 417   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
 418         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.pdb"  )
 419
 420   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
 421         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.sco"  )
 422
 423   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
 424         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.dat"  )
 425
 426   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/
 427         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*" )
 428
 429   FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 430         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
 431         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 432   )
 433
 434   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 )
 435   endif(UNRES_DFA)
 436 endif(UNRES_MD_FF STREQUAL "NEWCORR")
 437