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 ${FFLAGS0} )
 139
 140 #=========================================
 141 #  Settings for GAB force field
 142 #=========================================
 143 if(UNRES_MD_FF STREQUAL "GAB" )
 144   # set preprocesor flags
 145   set(CPPFLAGS "PROCOR  -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC  -DSCCORPDB -DFOURBODY" )
 146
 147
 148 #=========================================
 149 #  Settings for E0LL2Y force field
 150 #=========================================
 151 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
 152   # set preprocesor flags
 153   set(CPPFLAGS "PROCOR  -DSPLITELE -DFOURBODY" )
 154 elseif(UNRES_MD_FF STREQUAL "4P")
 155   set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB -DFOURBODY" )
 156 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
 157   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" )
 158 endif(UNRES_MD_FF STREQUAL "GAB")
 159
 160 #=========================================
 161 # Additional flags
 162 #=========================================
 163 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DWHAM")
 164
 165 if(UNRES_DFA)
 166  set(CPPFLAGS "${CPPFLAGS} -DDFA")
 167 endif(UNRES_DFA)
 168
 169 if(UNRES_5D)
 170  set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG" )
 171 endif()
 172
 173
 174 #=========================================
 175 # System specific flags
 176 #=========================================
 177 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 178   set(CPPFLAGS "${CPPFLAGS} -DLINUX")
 179 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 180
 181 #=========================================
 182 # Compiler specific flags
 183 #=========================================
 184
 185 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 186   # Add ifort preprocessor flags
 187   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 188 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 189   # Add new gfortran flags
 190   set(CPPFLAGS "${CPPFLAGS} -DG77")
 191 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 192   # Add old gfortran flags
 193   set(CPPFLAGS "${CPPFLAGS} -DG77")
 194 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
 195   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 196   FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 197   list(APPEND UNRES_WHAM_M_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
 198   set(CMAKE_EXE_LINKER_FLAGS "-Bdynamic")
 199 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 200
 201 #=========================================
 202 # Add MPI preprocessor flags
 203 #=========================================
 204 set(CPPFLAGS "${CPPFLAGS} -DMPI")
 205
 206 #=========================================
 207 # Add 64-bit specific preprocessor flags
 208 #=========================================
 209 if (architektura STREQUAL "64")
 210   set(CPPFLAGS "${CPPFLAGS} -DAMD64")
 211 endif (architektura STREQUAL "64")
 212
 213 #=========================================
 214 # Apply preprocesor flags to *.F files
 215 #=========================================
 216 set_property(SOURCE ${UNRES_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
 217
 218
 219 #========================================
 220 #  Setting binary name
 221 #========================================
 222 set(DFA "")
 223 set(HCD-5D "")
 224 if(UNRES_DFA)
 225  set(DFA "_DFA")
 226 endif()
 227 if(UNRES_5D)
 228  set(HCD-5D "_HCD-5D")
 229 endif()
 230
 231 set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
 232 #=========================================
 233 # cinfo.f workaround for CMake
 234 #=========================================
 235 # get the current date
 236 TODAY(DATE)
 237 # generate cinfo.f
 238
 239 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
 240 FILE(WRITE ${CINFO}
 241 "C CMake generated file
 242        subroutine cinfo
 243        include 'COMMON.IOUNITS'
 244        write(iout,*)'++++ Compile info ++++'
 245        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
 246 ")
 247
 248 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
 249 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
 250 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
 251 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
 252 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
 253 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
 254 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
 255
 256 FILE(APPEND ${CINFO}
 257 "       write(iout,*)'++++ End of compile info ++++'
 258        return
 259        end ")
 260
 261 # set include paths
 262 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}"  )
 263
 264 #=========================================
 265 # Set full unres CSA sources
 266 #=========================================
 267 set(UNRES_WHAM_M_SRCS ${UNRES_WHAM_M_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
 268
 269 #=========================================
 270 # Build the binary
 271 #=========================================
 272 add_executable(UNRES_WHAM_M_BIN ${UNRES_WHAM_M_SRCS} )
 273 set_target_properties(UNRES_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_M_BIN})
 274 set_property(TARGET UNRES_WHAM_M_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 275 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
 276
 277 #=========================================
 278 # Link libraries
 279 #=========================================
 280 # link MPI library (libmpich.a)
 281 target_link_libraries( UNRES_WHAM_M_BIN ${MPI_Fortran_LIBRARIES} )
 282 # link libxdrf.a
 283 target_link_libraries( UNRES_WHAM_M_BIN xdrf )
 284
 285
 286 #=========================================
 287 # Install Path
 288 #=========================================
 289 install(TARGETS UNRES_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/wham)
 290
 291
 292 #=========================================
 293 # TESTS
 294 #=========================================
 295
 296 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 297   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 298      MESSAGE (STATUS "LAM MPI library detected")
 299      set (boot_lam "-boot")
 300   else()
 301      set (boot_lam "")
 302   endif()
 303
 304   if (UNRES_SRUN)
 305    set (np "-n")
 306    set (mpiexec "srun")
 307   elseif(UNRES_MPIRUN)
 308    set (np "-np")
 309    set (mpiexec "mpirun")
 310   else()
 311    set (np "-np")
 312    set (mpiexec "mpiexec")
 313   endif()
 314
 315 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 316 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 317 "#!/bin/sh
 318 export POT=GB
 319 export PREFIX=$1
 320 #-----------------------------------------------------------------------------
 321 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
 322 #-----------------------------------------------------------------------------
 323 DD=${CMAKE_SOURCE_DIR}/PARAM
 324 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 325 export THETPAR=$DD/theta_abinitio_old_ext.parm
 326 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 327 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 328 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 329 export ELEPAR=$DD/electr_631Gdp_ext.parm
 330 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 331 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 332 export SCPPAR=$DD/scp_ext.parm
 333 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 334 export THETPARPDB=$DD/thetaml_ext.5parm
 335 export ROTPARPDB=$DD/scgauss_ext.parm
 336 export PATTERN=$DD/patterns.cart
 337 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 338 export CONTFUNC=GB
 339 export SIDEP=$DD/contact_ext.3.parm
 340 export SCRATCHDIR=.
 341 #-----------------------------------------------------------------------------
 342 echo CTEST_FULL_OUTPUT
 343 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
 344 ./wham_check.sh $1
 345 ")
 346 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 347
 348 if(UNRES_MD_FF STREQUAL "NEWCORR")
 349 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 350 "#!/bin/sh
 351 export POT=GB
 352 export PREFIX=$1
 353 #-----------------------------------------------------------------------------
 354 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
 355 #-----------------------------------------------------------------------------
 356 DD=${CMAKE_SOURCE_DIR}/PARAM
 357 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 358 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 359 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 360 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 361 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
 362 export ELEPAR=$DD/electr_631Gdp_ext.parm
 363 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 364 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 365 export SCPPAR=$DD/scp_ext.parm
 366 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 367 export THETPARPDB=$DD/thetaml_ext.5parm
 368 export ROTPARPDB=$DD/scgauss_ext.parm
 369 export PATTERN=$DD/patterns.cart
 370 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 371 export CONTFUNC=GB
 372 export SIDEP=$DD/contact_ext.3.parm
 373 export SCRATCHDIR=.
 374 #-----------------------------------------------------------------------------
 375 echo CTEST_FULL_OUTPUT
 376 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
 377 ./wham_check.sh $1
 378 ")
 379 endif(UNRES_MD_FF STREQUAL "NEWCORR")
 380
 381
 382 #
 383 # File permissions workaround
 384 #
 385 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 386         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 387         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 388 )
 389
 390
 391 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 392
 393  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/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/1L2Y_wham.inp
 399         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 400
 401  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd_MD000.cx
 402         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 403
 404  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 405         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 406
 407  if(UNRES_DFA)
 408   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
 409         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 410
 411   FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 412         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
 413         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 414   )
 415
 416   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 )
 417  endif(UNRES_DFA)
 418
 419  add_test(NAME WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
 420 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 421
 422 if(UNRES_MD_FF STREQUAL "NEWCORR")
 423
 424  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/wham_check.sh
 425         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 426         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 427  )
 428
 429  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_wham.inp
 430         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 431
 432  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_remd_MD000.cx
 433         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 434
 435  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 436         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 437
 438  if(UNRES_DFA)
 439   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
 440         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.pdb" )
 441
 442   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
 443         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.sco" )
 444
 445   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
 446         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.dat" )
 447
 448   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/
 449         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*" )
 450
 451   FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 452         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
 453         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 454   )
 455
 456   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 )
 457  endif(UNRES_DFA)
 458
 459  add_test(NAME WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
 460
 461 endif(UNRES_MD_FF STREQUAL "NEWCORR")