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

   1 #
   2 # CMake project file for WHAM multichain version
   3 #
   4
   5 enable_language (Fortran)
   6
   7 #================================
   8 # Set source file lists
   9 #================================
  10 set(UNRES_WHAM_M_SRC0
  11         wham_multparm.F
  12         bxread.F
  13         xread.F
  14         cxread.F
  15         enecalc1.F
  16         energy_p_new.F
  17         initialize_p.F
  18         molread_zs.F
  19         openunits.F
  20         readrtns.F
  21         read_constr_homology.F
  22         arcos.f
  23         cartder.f
  24         cartprint.f
  25         chainbuild.F
  26         geomout.F
  27         gnmr1.f
  28         icant.f
  29         intcor.f
  30         int_from_cart.f
  31         refsys.f
  32         make_ensemble1.F
  33         matmult.f
  34         misc.f
  35         mygetenv.F
  36         parmread.F
  37         permut.F
  38         seq2chains.f
  39         chain_symmetry.F
  40         iperm.f
  41         pinorm.f
  42         printmat.f
  43         rescode.f
  44         setup_var.f
  45         slices.F
  46         store_parm.F
  47         timing.F
  48         wham_calc1.F
  49         PMFprocess.F
  50         oligomer.F
  51         readrtns_compar.F
  52         readpdb.F
  53         fitsq.f
  54         contact.f
  55         elecont.f
  56         contfunc.f
  57         cont_frag.f
  58         conf_compar.F
  59         match_contact.f
  60         angnorm.f
  61         odlodc.f
  62         promienie.f
  63         qwolynes.f
  64         read_ref_str.F
  65         rmscalc.F
  66         secondary.f
  67         proc_cont.f
  68         define_pairs.f
  69         mysort.f
  70         ssMD.F
  71 )
  72
  73 set(UNRES_WHAM_M_PP_SRC
  74         bxread.F
  75         chainbuild.F
  76         chain_symmetry.F
  77         conf_compar.F
  78         cxread.F
  79         enecalc1.F
  80         energy_p_new.F
  81         geomout.F
  82         initialize_p.F
  83         make_ensemble1.F
  84         molread_zs.F
  85         mygetenv.F
  86         oligomer.F
  87         openunits.F
  88         parmread.F
  89         permut.F
  90         PMFprocess.F
  91         read_constr_homology.F
  92         read_dist_constr.F
  93         readpdb.F
  94         read_ref_str.F
  95         readrtns_compar.F
  96         readrtns.F
  97         rmscalc.F
  98         slices.F
  99         ssMD.F
 100         store_parm.F
 101         timing.F
 102         wham_calc1.F
 103         wham_multparm.F
 104         xread.F
 105 )
 106
 107 if(UNRES_DFA)
 108  set(UNRES_WHAM_M_SRC0 ${UNRES_WHAM_M_SRC0} dfa.F )
 109  set(UNRES_WHAM_M_PP_SRC ${UNRES_WHAM_M_PP_SRC} dfa.F )
 110 endif(UNRES_DFA)
 111
 112
 113 #================================================
 114 # Set compiler flags for different sourcefiles
 115 #================================================
 116 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 117   set(FFLAGS0 "-mcmodel=medium -shared-intel -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
 118 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 119   set(FFLAGS0 "-mcmodel=medium -std=legacy -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
 120 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
 121   set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
 122 elseif (Fortran_COMPILER_NAME STREQUAL "ftn")
 123   set(FFLAGS0 "-mcmodel=medium -shared-intel -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
 124 else ()
 125   set(FFLAGS0 "-g -mcmodel=medium -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
 126 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 127
 128
 129 #=========================================
 130 # Add MPI compiler flags
 131 #=========================================
 132 if(UNRES_WITH_MPI)
 133  if (NOT MPI_Fortran_INCLUDE_PATH STREQUAL "")
 134   set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
 135  endif()
 136 endif(UNRES_WITH_MPI)
 137
 138 set_property(SOURCE ${UNRES_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
 139
 140 #=========================================
 141 #  Settings for GAB force field
 142 #=========================================
 143 if(UNRES_MD_FF STREQUAL "GAB" )
 144   # set preprocesor flags
 145   set(CPPFLAGS "PROCOR  -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC  -DSCCORPDB -DFOURBODY" )
 146
 147
 148 #=========================================
 149 #  Settings for E0LL2Y force field
 150 #=========================================
 151 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
 152   # set preprocesor flags
 153   set(CPPFLAGS "PROCOR  -DSPLITELE -DFOURBODY" )
 154 elseif(UNRES_MD_FF STREQUAL "4P")
 155   set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB -DFOURBODY" )
 156 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
 157   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DFIVEDIAG" )
 158 endif(UNRES_MD_FF STREQUAL "GAB")
 159
 160 #=========================================
 161 # Additional flags
 162 #=========================================
 163 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DWHAM")
 164
 165 if(UNRES_DFA)
 166  set(CPPFLAGS "${CPPFLAGS} -DDFA")
 167 endif(UNRES_DFA)
 168
 169
 170 #=========================================
 171 # System specific flags
 172 #=========================================
 173 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 174   set(CPPFLAGS "${CPPFLAGS} -DLINUX")
 175 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 176
 177 #=========================================
 178 # Compiler specific flags
 179 #=========================================
 180
 181 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 182   # Add ifort preprocessor flags
 183   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 184 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 185   # Add new gfortran flags
 186   set(CPPFLAGS "${CPPFLAGS} -DG77")
 187 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 188   # Add old gfortran flags
 189   set(CPPFLAGS "${CPPFLAGS} -DG77")
 190 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
 191   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 192   FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 193   list(APPEND UNRES_WHAM_M_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
 194   set(CMAKE_EXE_LINKER_FLAGS "-Bdynamic")
 195 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 196
 197 #=========================================
 198 # Add MPI preprocessor flags
 199 #=========================================
 200 set(CPPFLAGS "${CPPFLAGS} -DMPI")
 201
 202 #=========================================
 203 # Add 64-bit specific preprocessor flags
 204 #=========================================
 205 if (architektura STREQUAL "64")
 206   set(CPPFLAGS "${CPPFLAGS} -DAMD64")
 207 endif (architektura STREQUAL "64")
 208
 209 #=========================================
 210 # Apply preprocesor flags to *.F files
 211 #=========================================
 212 set_property(SOURCE ${UNRES_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
 213
 214
 215 #========================================
 216 #  Setting binary name
 217 #========================================
 218 if(UNRES_DFA)
 219  set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D_DFA.exe")
 220 else(UNRES_DFA)
 221  set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
 222 endif(UNRES_DFA)
 223 #=========================================
 224 # cinfo.f workaround for CMake
 225 #=========================================
 226 # get the current date
 227 TODAY(DATE)
 228 # generate cinfo.f
 229
 230 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
 231 FILE(WRITE ${CINFO}
 232 "C CMake generated file
 233        subroutine cinfo
 234        include 'COMMON.IOUNITS'
 235        write(iout,*)'++++ Compile info ++++'
 236        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
 237 ")
 238
 239 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
 240 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
 241 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
 242 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
 243 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
 244 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
 245 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
 246
 247 FILE(APPEND ${CINFO}
 248 "       write(iout,*)'++++ End of compile info ++++'
 249        return
 250        end ")
 251
 252 # set include paths
 253 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}"  )
 254
 255 #=========================================
 256 # Set full unres CSA sources
 257 #=========================================
 258 set(UNRES_WHAM_M_SRCS ${UNRES_WHAM_M_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
 259
 260 #=========================================
 261 # Build the binary
 262 #=========================================
 263 add_executable(UNRES_WHAM_M_BIN ${UNRES_WHAM_M_SRCS} )
 264 set_target_properties(UNRES_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_M_BIN})
 265 set_property(TARGET UNRES_WHAM_M_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 266 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
 267
 268 #=========================================
 269 # Link libraries
 270 #=========================================
 271 # link MPI library (libmpich.a)
 272 target_link_libraries( UNRES_WHAM_M_BIN ${MPI_Fortran_LIBRARIES} )
 273 # link libxdrf.a
 274 target_link_libraries( UNRES_WHAM_M_BIN xdrf )
 275
 276
 277 #=========================================
 278 # Install Path
 279 #=========================================
 280 install(TARGETS UNRES_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/wham)
 281
 282
 283 #=========================================
 284 # TESTS
 285 #=========================================
 286
 287 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 288   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 289      MESSAGE (STATUS "LAM MPI library detected")
 290      set (boot_lam "-boot")
 291   else()
 292      set (boot_lam "")
 293   endif()
 294
 295   if (UNRES_SRUN)
 296    set (np "-n")
 297    set (mpiexec "srun")
 298   elseif(UNRES_MPIRUN)
 299    set (np "-np")
 300    set (mpiexec "mpirun")
 301   else()
 302    set (np "-np")
 303    set (mpiexec "mpiexec")
 304   endif()
 305
 306 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 307 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 308 "#!/bin/sh
 309 export POT=GB
 310 export PREFIX=$1
 311 #-----------------------------------------------------------------------------
 312 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
 313 #-----------------------------------------------------------------------------
 314 DD=${CMAKE_SOURCE_DIR}/PARAM
 315 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 316 export THETPAR=$DD/theta_abinitio_old_ext.parm
 317 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 318 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 319 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 320 export ELEPAR=$DD/electr_631Gdp_ext.parm
 321 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 322 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 323 export SCPPAR=$DD/scp_ext.parm
 324 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 325 export THETPARPDB=$DD/thetaml_ext.5parm
 326 export ROTPARPDB=$DD/scgauss_ext.parm
 327 export PATTERN=$DD/patterns.cart
 328 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 329 export CONTFUNC=GB
 330 export SIDEP=$DD/contact_ext.3.parm
 331 export SCRATCHDIR=.
 332 #-----------------------------------------------------------------------------
 333 echo CTEST_FULL_OUTPUT
 334 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
 335 ./wham_check.sh $1
 336 ")
 337 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 338
 339 if(UNRES_MD_FF STREQUAL "NEWCORR")
 340 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 341 "#!/bin/sh
 342 export POT=GB
 343 export PREFIX=$1
 344 #-----------------------------------------------------------------------------
 345 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
 346 #-----------------------------------------------------------------------------
 347 DD=${CMAKE_SOURCE_DIR}/PARAM
 348 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 349 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 350 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 351 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 352 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
 353 export ELEPAR=$DD/electr_631Gdp_ext.parm
 354 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 355 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 356 export SCPPAR=$DD/scp_ext.parm
 357 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 358 export THETPARPDB=$DD/thetaml_ext.5parm
 359 export ROTPARPDB=$DD/scgauss_ext.parm
 360 export PATTERN=$DD/patterns.cart
 361 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 362 export CONTFUNC=GB
 363 export SIDEP=$DD/contact_ext.3.parm
 364 export SCRATCHDIR=.
 365 #-----------------------------------------------------------------------------
 366 echo CTEST_FULL_OUTPUT
 367 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
 368 ./wham_check.sh $1
 369 ")
 370 endif(UNRES_MD_FF STREQUAL "NEWCORR")
 371
 372
 373 #
 374 # File permissions workaround
 375 #
 376 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 377         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 378         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 379 )
 380
 381
 382 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 383
 384  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/wham_check.sh
 385         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 386         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 387  )
 388
 389  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.inp
 390         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 391
 392  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd_MD000.cx
 393         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 394
 395  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 396         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 397
 398  if(UNRES_DFA)
 399   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
 400         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 401
 402   FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 403         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
 404         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 405   )
 406
 407   add_test(NAME WHAM_M_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/wham_mpi_E0LL2Y.sh dfa_wham 2  WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
 408  endif(UNRES_DFA)
 409
 410  add_test(NAME WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
 411 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 412
 413 if(UNRES_MD_FF STREQUAL "NEWCORR")
 414
 415  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/wham_check.sh
 416         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 417         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 418  )
 419
 420  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_wham.inp
 421         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 422
 423  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_remd_MD000.cx
 424         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 425
 426  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 427         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 428
 429  if(UNRES_DFA)
 430   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
 431         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.pdb" )
 432
 433   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
 434         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.sco" )
 435
 436   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
 437         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.dat" )
 438
 439   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/
 440         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*" )
 441
 442   FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 443         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
 444         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 445   )
 446
 447   add_test(NAME WHAM_M_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/wham_mpi_E0LL2Y.sh dfa_wham 2  WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
 448  endif(UNRES_DFA)
 449
 450  add_test(NAME WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
 451
 452 endif(UNRES_MD_FF STREQUAL "NEWCORR")