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