source/cluster/wham/src-M-SAXS-homology/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 else ()
  94   set(FFLAGS0 "-mcmodel=medium -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
  95 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
  96
  97 #=========================================
  98 # Add MPI compiler flags
  99 #=========================================
 100 if(UNRES_WITH_MPI)
 101   set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
 102 endif(UNRES_WITH_MPI)
 103
 104 set_property(SOURCE ${UNRES_CLUSTER_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
 105
 106 #=========================================
 107 #  Settings for GAB force field
 108 #=========================================
 109 if(UNRES_MD_FF STREQUAL "GAB" )
 110    # set preprocesor flags
 111    set(CPPFLAGS "PROCOR  -DSPLITELE -DCRYST_BOND  -DCRYST_THETA -DCRYST_SC  -DSCCORPDB" )
 112
 113 #=========================================
 114 #  Settings for E0LL2Y force field
 115 #=========================================
 116 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
 117    # set preprocesor flags
 118    set(CPPFLAGS "PROCOR  -DSPLITELE -DSCCORPDB" )
 119 elseif(UNRES_MD_FF STREQUAL "4P")
 120   set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 121 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
 122   set(CPPFLAGS "PROCOR  -DSPLITELE -DCORRCD -DNEWCORR" )
 123 endif(UNRES_MD_FF STREQUAL "GAB")
 124
 125 #=========================================
 126 # Additional flags
 127 #=========================================
 128 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DCLUST")
 129
 130 if(UNRES_DFA)
 131  set(CPPFLAGS "${CPPFLAGS} -DDFA")
 132 endif(UNRES_DFA)
 133
 134 #=========================================
 135 # Compiler specific flags
 136 #=========================================
 137 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 138   # Add ifort preprocessor flags
 139   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 140 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 141   # Add new gfortran flags
 142   set(CPPFLAGS "${CPPFLAGS} -DG77")
 143 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 144   # Add old gfortran flags
 145   set(CPPFLAGS "${CPPFLAGS} -DG77")
 146 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
 147   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 148   FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 149   list(APPEND UNRES_CLUSTER_WHAM_M_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
 150 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 151
 152
 153 #=========================================
 154 # System specific flags
 155 #=========================================
 156 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 157   set(CPPFLAGS "${CPPFLAGS} -DLINUX")
 158 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 159
 160 #=========================================
 161 # Add MPI preprocessor flags
 162 #=========================================
 163 if (UNRES_WITH_MPI)
 164   set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
 165 endif(UNRES_WITH_MPI)
 166
 167
 168 #=========================================
 169 # Apply preprocesor flags to *.F files
 170 #=========================================
 171 set_property(SOURCE ${UNRES_CLUSTER_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
 172
 173 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
 174
 175 #========================================
 176 #  Setting binary name
 177 #========================================
 178 if(UNRES_DFA)
 179  set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_DFA.exe")
 180 else(UNRES_DFA)
 181  set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 182 endif(UNRES_DFA)
 183
 184 #=========================================
 185 # cinfo.f workaround for CMake
 186 #=========================================
 187 # get the current date
 188 TODAY(DATE)
 189 # generate cinfo.f
 190
 191 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
 192 FILE(WRITE ${CINFO}
 193 "C CMake generated file
 194        subroutine cinfo
 195        include 'COMMON.IOUNITS'
 196        write(iout,*)'++++ Compile info ++++'
 197        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
 198 ")
 199
 200 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
 201 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
 202 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
 203 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
 204 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
 205 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
 206 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
 207
 208 FILE(APPEND ${CINFO}
 209 "       write(iout,*)'++++ End of compile info ++++'
 210        return
 211        end ")
 212
 213 # set include path
 214 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
 215
 216
 217 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
 218
 219
 220 #=========================================
 221 # Set full unres CLUSTER sources
 222 #=========================================
 223 set(UNRES_CLUSTER_WHAM_M_SRCS ${UNRES_CLUSTER_WHAM_M_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c)
 224
 225 #=========================================
 226 # Build the binary
 227 #=========================================
 228 add_executable(UNRES_CLUSTER_WHAM_M_BIN ${UNRES_CLUSTER_WHAM_M_SRCS} )
 229 set_target_properties(UNRES_CLUSTER_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_WHAM_M_BIN})
 230 set_property(TARGET UNRES_CLUSTER_WHAM_M_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 231
 232 #=========================================
 233 # Link libraries
 234 #=========================================
 235 # link MPI libraries
 236 if(UNRES_WITH_MPI)
 237   target_link_libraries( UNRES_CLUSTER_WHAM_M_BIN ${MPI_Fortran_LIBRARIES} )
 238 endif(UNRES_WITH_MPI)
 239 # link libxdrf.a
 240 target_link_libraries( UNRES_CLUSTER_WHAM_M_BIN xdrf )
 241
 242
 243 #=========================================
 244 # Install Path
 245 #=========================================
 246 install(TARGETS UNRES_CLUSTER_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/cluster)
 247
 248
 249 #=========================================
 250 # TESTS
 251 #=========================================
 252
 253 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 254   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 255      MESSAGE (STATUS "LAM MPI library detected")
 256      set (boot_lam "-boot")
 257   else()
 258      set (boot_lam "")
 259   endif()
 260
 261   if (UNRES_SRUN)
 262    set (np "-n")
 263    set (mpiexec "srun")
 264   elseif(UNRES_MPIRUN)
 265    set (np "-np")
 266    set (mpiexec "mpirun")
 267   else()
 268    set (np "-np")
 269    set (mpiexec "mpiexec")
 270   endif()
 271
 272 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 273 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 274 "#!/bin/sh
 275 export POT=GB
 276 export INPUT=$1
 277 export INTIN=$2
 278 export OUTPUT=$3
 279 export PDB=CART
 280 export COORD=CX
 281 export PRINTCOOR=PRINT_PDB
 282 #-----------------------------------------------------------------------------
 283 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
 284 #-----------------------------------------------------------------------------
 285 DD=${CMAKE_SOURCE_DIR}/PARAM
 286 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 287 export THETPAR=$DD/theta_abinitio_old_ext.parm
 288 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 289 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 290 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 291 export ELEPAR=$DD/electr_631Gdp_ext.parm
 292 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 293 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 294 export SCPPAR=$DD/scp_ext.parm
 295 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 296 export THETPARPDB=$DD/thetaml_ext.5parm
 297 export ROTPARPDB=$DD/scgauss_ext.parm
 298 export PATTERN=$DD/patterns.cart
 299 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 300 export CONTFUNC=GB
 301 export SIDEP=$DD/contact_ext.3.parm
 302 export SCRATCHDIR=.
 303 #-----------------------------------------------------------------------------
 304 echo CTEST_FULL_OUTPUT
 305 ${mpiexec} ${boot_lam} ${np} $4 $CLUSTER_WHAM_BIN  | uniq
 306 ./cluster_wham_check.sh $1
 307 ")
 308 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 309
 310 if(UNRES_MD_FF STREQUAL "NEWCORR")
 311 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 312 "#!/bin/sh
 313 export POT=GB
 314 export INPUT=$1
 315 export INTIN=$2
 316 export OUTPUT=$3
 317 export PDB=CART
 318 export COORD=CX
 319 export PRINTCOOR=PRINT_PDB
 320 #-----------------------------------------------------------------------------
 321 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
 322 #-----------------------------------------------------------------------------
 323 DD=${CMAKE_SOURCE_DIR}/PARAM
 324 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 325 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 326 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 327 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 328 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
 329 export ELEPAR=$DD/electr_631Gdp_ext.parm
 330 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 331 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 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} $4 $CLUSTER_WHAM_BIN  | uniq
 344 ./cluster_wham_check.sh $1
 345 ")
 346 endif(UNRES_MD_FF STREQUAL "NEWCORR")
 347
 348 #
 349 # File permissions workaround
 350 #
 351 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 352         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 353         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 354 )
 355
 356 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 357         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 358
 359 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 360  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/cluster_wham_check.sh
 361         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 362         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 363  )
 364
 365  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_clust.inp
 366         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 367
 368  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.cx
 369         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 370
 371  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 )
 372
 373  if(UNRES_DFA)
 374   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
 375         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 376
 377   FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 378         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
 379         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 380   )
 381
 382   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 )
 383
 384  endif(UNRES_DFA)
 385 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 386
 387 if(UNRES_MD_FF STREQUAL "NEWCORR")
 388
 389   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/cluster_wham_check.sh
 390         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 391         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 392   )
 393
 394   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_clust.inp
 395         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 396
 397   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_wham.cx
 398         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 399
 400   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 )
 401   if(UNRES_DFA)
 402
 403   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
 404         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 405
 406   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/
 407         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*" )
 408
 409   FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 410         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
 411         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 412   )
 413
 414   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 )
 415   endif(UNRES_DFA)
 416 endif(UNRES_MD_FF STREQUAL "NEWCORR")
 417