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 "${CPPFLAGS} -DDFA")
 136 endif(UNRES_DFA)
 137
 138 if(UNRES_5D)
 139  set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG" )
 140 endif()
 141
 142 #=========================================
 143 # Compiler specific flags
 144 #=========================================
 145 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 146   # Add ifort preprocessor flags
 147   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 148 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 149   # Add new gfortran flags
 150   set(CPPFLAGS "${CPPFLAGS} -DG77")
 151 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 152   # Add old gfortran flags
 153   set(CPPFLAGS "${CPPFLAGS} -DG77")
 154 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
 155   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 156   FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 157   list(APPEND UNRES_CLUSTER_WHAM_M_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
 158 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 159
 160
 161 #=========================================
 162 # System specific flags
 163 #=========================================
 164 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 165   set(CPPFLAGS "${CPPFLAGS} -DLINUX")
 166 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 167
 168 #=========================================
 169 # Add MPI preprocessor flags
 170 #=========================================
 171 if (UNRES_WITH_MPI)
 172   set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
 173 endif(UNRES_WITH_MPI)
 174
 175
 176 #=========================================
 177 # Apply preprocesor flags to *.F files
 178 #=========================================
 179 set_property(SOURCE ${UNRES_CLUSTER_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
 180
 181 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
 182
 183 #========================================
 184 #  Setting binary name
 185 #========================================
 186
 187 set(DFA "")
 188 set(HCD-5D "")
 189 if(UNRES_DFA)
 190  set(DFA "_DFA")
 191 endif()
 192 if(UNRES_5D)
 193  set(HCD-5D "_HCD-5D")
 194 endif()
 195 set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
 196
 197 #=========================================
 198 # cinfo.f workaround for CMake
 199 #=========================================
 200 # get the current date
 201 TODAY(DATE)
 202 # generate cinfo.f
 203
 204 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
 205 FILE(WRITE ${CINFO}
 206 "C CMake generated file
 207        subroutine cinfo
 208        include 'COMMON.IOUNITS'
 209        write(iout,*)'++++ Compile info ++++'
 210        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
 211 ")
 212
 213 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
 214 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
 215 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
 216 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
 217 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
 218 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
 219 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
 220
 221 FILE(APPEND ${CINFO}
 222 "       write(iout,*)'++++ End of compile info ++++'
 223        return
 224        end ")
 225
 226 # set include path
 227 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
 228
 229
 230 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
 231
 232
 233 #=========================================
 234 # Set full unres CLUSTER sources
 235 #=========================================
 236 set(UNRES_CLUSTER_WHAM_M_SRCS ${UNRES_CLUSTER_WHAM_M_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c)
 237
 238 #=========================================
 239 # Build the binary
 240 #=========================================
 241 add_executable(UNRES_CLUSTER_WHAM_M_BIN ${UNRES_CLUSTER_WHAM_M_SRCS} )
 242 set_target_properties(UNRES_CLUSTER_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_WHAM_M_BIN})
 243 set_property(TARGET UNRES_CLUSTER_WHAM_M_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 244
 245 #=========================================
 246 # Link libraries
 247 #=========================================
 248 # link MPI libraries
 249 if(UNRES_WITH_MPI)
 250   target_link_libraries( UNRES_CLUSTER_WHAM_M_BIN ${MPI_Fortran_LIBRARIES} )
 251 endif(UNRES_WITH_MPI)
 252 # link libxdrf.a
 253 target_link_libraries( UNRES_CLUSTER_WHAM_M_BIN xdrf )
 254
 255
 256 #=========================================
 257 # Install Path
 258 #=========================================
 259 install(TARGETS UNRES_CLUSTER_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/cluster)
 260
 261
 262 #=========================================
 263 # TESTS
 264 #=========================================
 265
 266 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 267   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 268      MESSAGE (STATUS "LAM MPI library detected")
 269      set (boot_lam "-boot")
 270   else()
 271      set (boot_lam "")
 272   endif()
 273
 274   if (UNRES_SRUN)
 275    set (np "-n")
 276    set (mpiexec "srun")
 277   elseif(UNRES_MPIRUN)
 278    set (np "-np")
 279    set (mpiexec "mpirun")
 280   else()
 281    set (np "-np")
 282    set (mpiexec "mpiexec")
 283   endif()
 284
 285 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 286 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 287 "#!/bin/sh
 288 export POT=GB
 289 export INPUT=$1
 290 export INTIN=$2
 291 export OUTPUT=$3
 292 export PDB=CART
 293 export COORD=CX
 294 export PRINTCOOR=PRINT_PDB
 295 #-----------------------------------------------------------------------------
 296 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
 297 #-----------------------------------------------------------------------------
 298 DD=${CMAKE_SOURCE_DIR}/PARAM
 299 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 300 export THETPAR=$DD/theta_abinitio_old_ext.parm
 301 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 302 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 303 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 304 export ELEPAR=$DD/electr_631Gdp_ext.parm
 305 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 306 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 307 export SCPPAR=$DD/scp_ext.parm
 308 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 309 export THETPARPDB=$DD/thetaml_ext.5parm
 310 export ROTPARPDB=$DD/scgauss_ext.parm
 311 export PATTERN=$DD/patterns.cart
 312 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 313 export CONTFUNC=GB
 314 export SIDEP=$DD/contact_ext.3.parm
 315 export SCRATCHDIR=.
 316 #-----------------------------------------------------------------------------
 317 echo CTEST_FULL_OUTPUT
 318 ${mpiexec} ${boot_lam} ${np} $4 $CLUSTER_WHAM_BIN  | uniq
 319 ./cluster_wham_check.sh $1
 320 ")
 321 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 322
 323 if(UNRES_MD_FF STREQUAL "NEWCORR")
 324 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 325 "#!/bin/sh
 326 export POT=GB
 327 export INPUT=$1
 328 export INTIN=$2
 329 export OUTPUT=$3
 330 export PDB=CART
 331 export COORD=CX
 332 export PRINTCOOR=PRINT_PDB
 333 #-----------------------------------------------------------------------------
 334 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
 335 #-----------------------------------------------------------------------------
 336 DD=${CMAKE_SOURCE_DIR}/PARAM
 337 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 338 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 339 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 340 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 341 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
 342 export ELEPAR=$DD/electr_631Gdp_ext.parm
 343 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 344 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 345 export SCPPAR=$DD/scp_ext.parm
 346 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 347 export THETPARPDB=$DD/thetaml_ext.5parm
 348 export ROTPARPDB=$DD/scgauss_ext.parm
 349 export PATTERN=$DD/patterns.cart
 350 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 351 export CONTFUNC=GB
 352 export SIDEP=$DD/contact_ext.3.parm
 353 export SCRATCHDIR=.
 354 #-----------------------------------------------------------------------------
 355 echo CTEST_FULL_OUTPUT
 356 ${mpiexec} ${boot_lam} ${np} $4 $CLUSTER_WHAM_BIN  | uniq
 357 ./cluster_wham_check.sh $1
 358 ")
 359 endif(UNRES_MD_FF STREQUAL "NEWCORR")
 360
 361 #
 362 # File permissions workaround
 363 #
 364 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.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.pdb
 370         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 371
 372 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 373  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/cluster_wham_check.sh
 374         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 375         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 376  )
 377
 378  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_clust.inp
 379         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 380
 381  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.cx
 382         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 383
 384  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 )
 385
 386  if(UNRES_DFA)
 387   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
 388         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 389
 390   FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 391         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
 392         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 393   )
 394
 395   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 )
 396
 397  endif(UNRES_DFA)
 398 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 399
 400 if(UNRES_MD_FF STREQUAL "NEWCORR")
 401
 402   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/cluster_wham_check.sh
 403         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 404         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 405   )
 406
 407   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_clust.inp
 408         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 409
 410   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_wham.cx
 411         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 412
 413   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 )
 414   if(UNRES_DFA)
 415
 416   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
 417         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.pdb"  )
 418
 419   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
 420         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.sco"  )
 421
 422   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
 423         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.dat"  )
 424
 425   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/
 426         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*" )
 427
 428   FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 429         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
 430         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 431   )
 432
 433   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 )
 434   endif(UNRES_DFA)
 435 endif(UNRES_MD_FF STREQUAL "NEWCORR")
 436