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