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         boxshift.f
  72 )
  73
  74 set(UNRES_WHAM_M_PP_SRC
  75         bxread.F
  76         chainbuild.F
  77         chain_symmetry.F
  78         conf_compar.F
  79         cxread.F
  80         enecalc1.F
  81         energy_p_new.F
  82         geomout.F
  83         initialize_p.F
  84         make_ensemble1.F
  85         molread_zs.F
  86         mygetenv.F
  87         oligomer.F
  88         openunits.F
  89         parmread.F
  90         permut.F
  91         PMFprocess.F
  92         read_constr_homology.F
  93         read_dist_constr.F
  94         readpdb.F
  95         read_ref_str.F
  96         readrtns_compar.F
  97         readrtns.F
  98         rmscalc.F
  99         slices.F
 100         ssMD.F
 101         store_parm.F
 102         timing.F
 103         wham_calc1.F
 104         wham_multparm.F
 105         xread.F
 106 )
 107
 108 if(UNRES_DFA)
 109  set(UNRES_WHAM_M_SRC0 ${UNRES_WHAM_M_SRC0} dfa.F )
 110  set(UNRES_WHAM_M_PP_SRC ${UNRES_WHAM_M_PP_SRC} dfa.F )
 111 endif(UNRES_DFA)
 112
 113
 114 #================================================
 115 # Set compiler flags for different sourcefiles
 116 #================================================
 117 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 118   set(FFLAGS0 "-mcmodel=medium -shared-intel -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
 119 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 120   set(FFLAGS0 "-mcmodel=medium -std=legacy -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
 121 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
 122   set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
 123 elseif (Fortran_COMPILER_NAME STREQUAL "ftn")
 124   set(FFLAGS0 "-mcmodel=medium -shared-intel -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
 125 else ()
 126   set(FFLAGS0 "-g -mcmodel=medium -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
 127 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 128
 129
 130 #=========================================
 131 # Add MPI compiler flags
 132 #=========================================
 133 if(UNRES_WITH_MPI)
 134  if (NOT MPI_Fortran_INCLUDE_PATH STREQUAL "")
 135   set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
 136  endif()
 137 endif(UNRES_WITH_MPI)
 138
 139 set_property(SOURCE ${UNRES_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
 140
 141 #=========================================
 142 #  Settings for GAB force field
 143 #=========================================
 144 if(UNRES_MD_FF STREQUAL "GAB" )
 145   # set preprocesor flags
 146   set(CPPFLAGS "PROCOR  -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC  -DSCCORPDB -DFOURBODY" )
 147
 148
 149 #=========================================
 150 #  Settings for E0LL2Y force field
 151 #=========================================
 152 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
 153   # set preprocesor flags
 154   set(CPPFLAGS "PROCOR  -DSPLITELE -DFOURBODY" )
 155 elseif(UNRES_MD_FF STREQUAL "4P")
 156   set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB -DFOURBODY" )
 157 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
 158   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" )
 159 endif(UNRES_MD_FF STREQUAL "GAB")
 160
 161 #=========================================
 162 # Additional flags
 163 #=========================================
 164 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DWHAM")
 165
 166 if(UNRES_DFA)
 167  set(CPPFLAGS "${CPPFLAGS} -DDFA")
 168 endif(UNRES_DFA)
 169
 170 if(UNRES_5D)
 171  set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG" )
 172 endif()
 173
 174
 175 #=========================================
 176 # System specific flags
 177 #=========================================
 178 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 179   set(CPPFLAGS "${CPPFLAGS} -DLINUX")
 180 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 181
 182 #=========================================
 183 # Compiler specific flags
 184 #=========================================
 185
 186 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 187   # Add ifort preprocessor flags
 188   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 189 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 190   # Add new gfortran flags
 191   set(CPPFLAGS "${CPPFLAGS} -DG77")
 192 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 193   # Add old gfortran flags
 194   set(CPPFLAGS "${CPPFLAGS} -DG77")
 195 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
 196   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 197   FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 198   list(APPEND UNRES_WHAM_M_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
 199   set(CMAKE_EXE_LINKER_FLAGS "-Bdynamic")
 200 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 201
 202 #=========================================
 203 # Add MPI preprocessor flags
 204 #=========================================
 205 set(CPPFLAGS "${CPPFLAGS} -DMPI")
 206
 207 #=========================================
 208 # Add 64-bit specific preprocessor flags
 209 #=========================================
 210 if (architektura STREQUAL "64")
 211   set(CPPFLAGS "${CPPFLAGS} -DAMD64")
 212 endif (architektura STREQUAL "64")
 213
 214 #=========================================
 215 # Apply preprocesor flags to *.F files
 216 #=========================================
 217 set_property(SOURCE ${UNRES_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
 218
 219
 220 #========================================
 221 #  Setting binary name
 222 #========================================
 223 set(DFA "")
 224 set(HCD-5D "")
 225 if(UNRES_DFA)
 226  set(DFA "_DFA")
 227 endif()
 228 if(UNRES_5D)
 229  set(HCD-5D "_HCD-5D")
 230 endif()
 231
 232 set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
 233 #=========================================
 234 # cinfo.f workaround for CMake
 235 #=========================================
 236 # get the current date
 237 TODAY(DATE)
 238 # generate cinfo.f
 239
 240 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
 241 FILE(WRITE ${CINFO}
 242 "C CMake generated file
 243        subroutine cinfo
 244        include 'COMMON.IOUNITS'
 245        write(iout,*)'++++ Compile info ++++'
 246        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
 247 ")
 248
 249 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
 250 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
 251 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
 252 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
 253 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
 254 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
 255 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
 256
 257 FILE(APPEND ${CINFO}
 258 "       write(iout,*)'++++ End of compile info ++++'
 259        return
 260        end ")
 261
 262 # set include paths
 263 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}"  )
 264
 265 #=========================================
 266 # Set full unres CSA sources
 267 #=========================================
 268 set(UNRES_WHAM_M_SRCS ${UNRES_WHAM_M_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
 269
 270 #=========================================
 271 # Build the binary
 272 #=========================================
 273 add_executable(UNRES_WHAM_M_BIN ${UNRES_WHAM_M_SRCS} )
 274 set_target_properties(UNRES_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_M_BIN})
 275 set_property(TARGET UNRES_WHAM_M_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 276 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
 277
 278 #=========================================
 279 # Link libraries
 280 #=========================================
 281 # link MPI library (libmpich.a)
 282 target_link_libraries( UNRES_WHAM_M_BIN ${MPI_Fortran_LIBRARIES} )
 283 # link libxdrf.a
 284 target_link_libraries( UNRES_WHAM_M_BIN xdrf )
 285
 286
 287 #=========================================
 288 # Install Path
 289 #=========================================
 290 install(TARGETS UNRES_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/wham)
 291
 292
 293 #=========================================
 294 # TESTS
 295 #=========================================
 296
 297 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 298   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 299      MESSAGE (STATUS "LAM MPI library detected")
 300      set (boot_lam "-boot")
 301   else()
 302      set (boot_lam "")
 303   endif()
 304
 305   if (UNRES_SRUN)
 306    set (np "-n")
 307    set (mpiexec "srun")
 308   elseif(UNRES_MPIRUN)
 309    set (np "-np")
 310    set (mpiexec "mpirun")
 311   else()
 312    set (np "-np")
 313    set (mpiexec "mpiexec")
 314   endif()
 315
 316 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 317 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 318 "#!/bin/sh
 319 export POT=GB
 320 export PREFIX=$1
 321 #-----------------------------------------------------------------------------
 322 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
 323 #-----------------------------------------------------------------------------
 324 DD=${CMAKE_SOURCE_DIR}/PARAM
 325 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 326 export THETPAR=$DD/theta_abinitio_old_ext.parm
 327 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 328 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 329 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 330 export ELEPAR=$DD/electr_631Gdp_ext.parm
 331 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 332 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 333 export SCPPAR=$DD/scp_ext.parm
 334 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 335 export THETPARPDB=$DD/thetaml_ext.5parm
 336 export ROTPARPDB=$DD/scgauss_ext.parm
 337 export PATTERN=$DD/patterns.cart
 338 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 339 export CONTFUNC=GB
 340 export SIDEP=$DD/contact_ext.3.parm
 341 export SCRATCHDIR=.
 342 #-----------------------------------------------------------------------------
 343 echo CTEST_FULL_OUTPUT
 344 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
 345 ./wham_check.sh $1
 346 ")
 347 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 348
 349 if(UNRES_MD_FF STREQUAL "NEWCORR")
 350 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 351 "#!/bin/sh
 352 export POT=GB
 353 export PREFIX=$1
 354 #-----------------------------------------------------------------------------
 355 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
 356 #-----------------------------------------------------------------------------
 357 DD=${CMAKE_SOURCE_DIR}/PARAM
 358 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 359 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 360 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 361 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 362 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
 363 export ELEPAR=$DD/electr_631Gdp_ext.parm
 364 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 365 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 366 export SCPPAR=$DD/scp_ext.parm
 367 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 368 export THETPARPDB=$DD/thetaml_ext.5parm
 369 export ROTPARPDB=$DD/scgauss_ext.parm
 370 export PATTERN=$DD/patterns.cart
 371 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 372 export CONTFUNC=GB
 373 export SIDEP=$DD/contact_ext.3.parm
 374 export SCRATCHDIR=.
 375 #-----------------------------------------------------------------------------
 376 echo CTEST_FULL_OUTPUT
 377 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
 378 ./wham_check.sh $1
 379 ")
 380 endif(UNRES_MD_FF STREQUAL "NEWCORR")
 381
 382
 383 #
 384 # File permissions workaround
 385 #
 386 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 387         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 388         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 389 )
 390
 391
 392 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 393
 394  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/wham_check.sh
 395         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 396         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 397  )
 398
 399  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.inp
 400         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 401
 402  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd_MD000.cx
 403         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 404
 405  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 406         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 407
 408  if(UNRES_DFA)
 409   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
 410         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 411
 412   FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 413         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
 414         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 415   )
 416
 417   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 )
 418  endif(UNRES_DFA)
 419
 420  add_test(NAME WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
 421 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 422
 423 if(UNRES_MD_FF STREQUAL "NEWCORR")
 424
 425  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/wham_check.sh
 426         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 427         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 428  )
 429
 430  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_wham.inp
 431         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 432
 433  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_remd_MD000.cx
 434         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 435
 436  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 437         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 438
 439  if(UNRES_DFA)
 440   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
 441         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.pdb" )
 442
 443   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
 444         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.sco" )
 445
 446   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
 447         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.dat" )
 448
 449   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/
 450         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*" )
 451
 452   FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 453         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
 454         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 455   )
 456
 457   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 )
 458  endif(UNRES_DFA)
 459
 460  add_test(NAME WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
 461
 462 endif(UNRES_MD_FF STREQUAL "NEWCORR")