source/unres/src_MD/CMakeLists.txt

   1 #
   2 # CMake project file for UNRES with MD for single chains
   3 #
   4
   5 enable_language (Fortran)
   6
   7
   8 #================================
   9 # Set source file lists
  10 #================================
  11 if(UNRES_DFA)
  12  set(UNRES_MD_SRC0
  13         add.f
  14         arcos.f
  15         banach.f
  16         blas.f
  17         bond_move.f
  18         cartder.F
  19         cartprint.f
  20         check_sc_distr.f
  21         check_bond.f
  22         chainbuild.F
  23         checkder_p.F
  24         compare_s1.F
  25         contact.f
  26         convert.f
  27         cored.f
  28         dihed_cons.F
  29         djacob.f
  30         econstr_local.F
  31         eigen.f
  32         elecont.f
  33         energy_split-sep.F
  34         entmcm.F
  35         fitsq.f
  36         gauss.f
  37         gen_rand_conf.F
  38         geomout.F
  39         gnmr1.f
  40         intcartderiv.F
  41         initialize_p.F
  42         int_to_cart.f
  43         intcor.f
  44         intlocal.f
  45         kinetic_lesyng.f
  46         lagrangian_lesyng.F
  47         local_move.f
  48         map.f
  49         matmult.f
  50         mc.F
  51         mcm.F
  52         MD_A-MTS.F
  53         minimize_p.F
  54         minim_mcmf.F
  55         misc.f
  56         moments.f
  57         MP.F
  58         MREMD.F
  59         muca_md.f
  60         parmread.F
  61         pinorm.f
  62         printmat.f
  63         prng_32.F
  64         q_measure.F
  65         randgens.f
  66         rattle.F
  67         readpdb.F
  68         readrtns.F
  69         refsys.f
  70         regularize.F
  71         rescode.f
  72         rmdd.f
  73         rmsd.F
  74         sc_move.F
  75         sort.f
  76         stochfric.F
  77         sumsld.f
  78         surfatom.f
  79         test.F
  80         timing.F
  81         thread.F
  82         unres.F
  83         ssMD.F
  84         dfa.F
  85 )
  86 else(UNRES_DFA)
  87  set(UNRES_MD_SRC0
  88         add.f
  89         arcos.f
  90         banach.f
  91         blas.f
  92         bond_move.f
  93         cartder.F
  94         cartprint.f
  95         check_sc_distr.f
  96         check_bond.f
  97         chainbuild.F
  98         checkder_p.F
  99         compare_s1.F
 100         contact.f
 101         convert.f
 102         cored.f
 103         dihed_cons.F
 104         djacob.f
 105         econstr_local.F
 106         eigen.f
 107         elecont.f
 108         energy_split-sep.F
 109         entmcm.F
 110         fitsq.f
 111         gauss.f
 112         gen_rand_conf.F
 113         geomout.F
 114         gnmr1.f
 115         intcartderiv.F
 116         initialize_p.F
 117         int_to_cart.f
 118         intcor.f
 119         intlocal.f
 120         kinetic_lesyng.f
 121         lagrangian_lesyng.F
 122         local_move.f
 123         map.f
 124         matmult.f
 125         mc.F
 126         mcm.F
 127         MD_A-MTS.F
 128         minimize_p.F
 129         minim_mcmf.F
 130         misc.f
 131         moments.f
 132         MP.F
 133         MREMD.F
 134         muca_md.f
 135         parmread.F
 136         pinorm.f
 137         printmat.f
 138         prng_32.F
 139         q_measure.F
 140         randgens.f
 141         rattle.F
 142         readpdb.F
 143         readrtns.F
 144         refsys.f
 145         regularize.F
 146         rescode.f
 147         rmdd.f
 148         rmsd.F
 149         sc_move.F
 150         sort.f
 151         stochfric.F
 152         sumsld.f
 153         surfatom.f
 154         test.F
 155         timing.F
 156         thread.F
 157         unres.F
 158         ssMD.F
 159 )
 160 endif(UNRES_DFA)
 161
 162 set(UNRES_MD_SRC3
 163         energy_p_new_barrier.F
 164         energy_p_new-sep_barrier.F
 165         gradient_p.F )
 166
 167 set(UNRES_MD_PP_SRC
 168         cartder.F
 169         chainbuild.F
 170         checkder_p.F
 171         compare_s1.F
 172         dihed_cons.F
 173         econstr_local.F
 174         energy_p_new_barrier.F
 175         energy_p_new-sep_barrier.F
 176         energy_split-sep.F
 177         entmcm.F
 178         gen_rand_conf.F
 179         geomout.F
 180         gradient_p.F
 181         initialize_p.F
 182         intcartderiv.F
 183         lagrangian_lesyng.F
 184         mc.F
 185         mcm.F
 186         MD_A-MTS.F
 187         minimize_p.F
 188         minim_mcmf.F
 189         MP.F
 190         MREMD.F
 191         parmread.F
 192         prng_32.F
 193         q_measure1.F
 194         q_measure3.F
 195         q_measure.F
 196         rattle.F
 197         readpdb.F
 198         readrtns.F
 199         regularize.F
 200         rmsd.F
 201         sc_move.F
 202         stochfric.F
 203         test.F
 204         thread.F
 205         timing.F
 206         unres.F
 207         dfa.F
 208         proc_proc.c
 209 )
 210
 211 #================================================
 212 # Set comipiler flags for different sourcefiles
 213 #================================================
 214 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 215   set(FFLAGS0 "-ip -w" )
 216   set(FFLAGS1 "-w -g -d2 -CA -CB" )
 217   set(FFLAGS2 "-w -g -00 ")
 218   #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
 219   set(FFLAGS3 "-w -ipo " )
 220 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 221   set(FFLAGS0 "-std=legacy -I. " )
 222   set(FFLAGS1 "-std=legacy -g -I. " )
 223   set(FFLAGS2 "-std=legacy -I. ")
 224   #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
 225   set(FFLAGS3 "-std=legacy -I. " )
 226 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 227
 228
 229 # Add MPI compiler flags
 230 if(UNRES_WITH_MPI)
 231   set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
 232   set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
 233   set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
 234   set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
 235 endif(UNRES_WITH_MPI)
 236
 237 set_property(SOURCE ${UNRES_MD_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
 238 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
 239 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
 240 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
 241
 242 #=========================================
 243 # Settings for GAB force field
 244 #=========================================
 245 if(UNRES_MD_FF STREQUAL "GAB" )
 246   # set preprocesor flags
 247   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC")
 248
 249 #=========================================
 250 #  Settings for E0LL2Y force field
 251 #=========================================
 252 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
 253   # set preprocesor flags
 254   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
 255 elseif(UNRES_MD_FF STREQUAL "4P")
 256   set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 257 endif(UNRES_MD_FF STREQUAL "GAB")
 258
 259 if(UNRES_DFA)
 260  set(CPPFLAGS "${CPPFLAGS} -DDFA")
 261 endif(UNRES_DFA)
 262
 263 #=========================================
 264 # System specific flags
 265 #=========================================
 266 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 267   set(CPPFLAGS "${CPPFLAGS} -DLINUX")
 268 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 269
 270 #=========================================
 271 # Compiler specific flags
 272 #=========================================
 273
 274 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 275   # Add ifort preprocessor flags
 276   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 277 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 278   # Add new gfortran flags
 279   set(CPPFLAGS "${CPPFLAGS} -DG77")
 280 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 281   # Add old gfortran flags
 282   set(CPPFLAGS "${CPPFLAGS} -DG77")
 283 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
 284   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 285   FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 286   list(APPEND UNRES_MD_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
 287 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 288
 289 #=========================================
 290 # Add MPI preprocessor flags
 291 #=========================================
 292 if (UNRES_WITH_MPI)
 293   set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
 294 endif(UNRES_WITH_MPI)
 295
 296 #=========================================
 297 # Add 64-bit specific preprocessor flags
 298 #=========================================
 299 if (architektura STREQUAL "64")
 300   set(CPPFLAGS "${CPPFLAGS} -DAMD64")
 301 endif (architektura STREQUAL "64")
 302
 303 #=========================================
 304 # Apply preprocesor flags to *.F files
 305 #=========================================
 306 set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
 307
 308
 309 #========================================
 310 #  Setting binary name
 311 #========================================
 312 if(UNRES_WITH_MPI)
 313   # binary with mpi
 314   if(UNRES_DFA)
 315    set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_DFA.exe")
 316   else(UNRES_DFA)
 317    set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 318   endif(UNRES_DFA)
 319 else(UNRES_WITH_MPI)
 320   # binary without mpi
 321   if(UNRES_DFA)
 322    set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}_DFA.exe")
 323   else(UNRES_DFA)
 324    set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
 325   endif(UNRES_DFA)
 326 endif(UNRES_WITH_MPI)
 327
 328 #=========================================
 329 # cinfo.f workaround for cmake
 330 #=========================================
 331 # get the current date
 332 TODAY(DATE)
 333 # generate cinfo.f
 334
 335 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
 336 FILE(WRITE ${CINFO}
 337 "C CMake generated file
 338        subroutine cinfo
 339        include 'COMMON.IOUNITS'
 340        write(iout,*)'++++ Compile info ++++'
 341        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
 342 ")
 343
 344 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
 345 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
 346 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
 347 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
 348 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
 349 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
 350 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
 351
 352 FILE(APPEND ${CINFO}
 353 "       write(iout,*)'++++ End of compile info ++++'
 354        return
 355        end ")
 356
 357 # add include path
 358 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
 359
 360 #=========================================
 361 # Set full unres MD sources
 362 #=========================================
 363 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
 364
 365
 366 #=========================================
 367 # Build the binary
 368 #=========================================
 369 add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
 370 set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 371 set_property(TARGET UNRES_BIN-MD PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 372 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
 373
 374
 375 #=========================================
 376 # Link libraries
 377 #=========================================
 378 # link MPI library (libmpich.a)
 379 if(UNRES_WITH_MPI)
 380   target_link_libraries( UNRES_BIN-MD ${MPI_Fortran_LIBRARIES} )
 381 endif(UNRES_WITH_MPI)
 382 # link libxdrf.a
 383 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
 384 target_link_libraries( UNRES_BIN-MD xdrf )
 385
 386 #=========================================
 387 # Install Path
 388 #=========================================
 389 install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
 390
 391 #=========================================
 392 # TESTS
 393 #=========================================
 394
 395 #-- Copy all the data files from the test directory into the source directory
 396 #SET(UNRES_TEST_FILES
 397 #       ala10.inp
 398 #    )
 399
 400 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
 401 #      SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
 402 #      MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
 403 #      ADD_CUSTOM_COMMAND (
 404 #          TARGET     ${UNRES_BIN}
 405 #          POST_BUILD
 406 #          COMMAND    ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
 407 #      )
 408 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
 409
 410 #=========================================
 411 # Generate data test files
 412 #=========================================
 413 #  test_single_ala.sh
 414 #=========================================
 415
 416 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 417 "#!/bin/sh
 418 export POT=GB
 419 export PREFIX=ala10
 420 #-----------------------------------------------------------------------------
 421 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 422 #-----------------------------------------------------------------------------
 423 DD=${CMAKE_SOURCE_DIR}/PARAM
 424 export BONDPAR=$DD/bond.parm
 425 export THETPAR=$DD/thetaml.5parm
 426 export ROTPAR=$DD/scgauss.parm
 427 export TORPAR=$DD/torsion_631Gdp.parm
 428 export TORDPAR=$DD/torsion_double_631Gdp.parm
 429 export ELEPAR=$DD/electr_631Gdp.parm
 430 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
 431 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 432 export SCPPAR=$DD/scp.parm
 433 export SCCORPAR=$DD/sccor_pdb_shelly.dat
 434 export PATTERN=$DD/patterns.cart
 435 #-----------------------------------------------------------------------------
 436 $UNRES_BIN
 437 ")
 438
 439 #
 440 # File permissions workaround
 441 #
 442 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 443         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 444         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 445 )
 446
 447
 448
 449 #=========================================
 450 #  ala10.inp
 451 #=========================================
 452
 453 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
 454 "ala10 unblocked
 455 SEED=-1111333 MD ONE_LETTER rescale_mode=2
 456 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
 457 reset_moment=1000 reset_vel=1000
 458 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
 459 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
 460 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
 461 WVDWPP=0.11371 WHPB=1.00000                                                    &
 462 CUTOFF=7.00000 WCORR4=0.00000
 463 12
 464 XAAAAAAAAAAX
 465  0
 466  0
 467    90.0000   90.0000   90.0000  90.000   90.000   90.000   90.000   90.000
 468    90.0000   90.0000
 469   180.0000  180.0000  180.0000 180.000  180.000  180.000  180.000  180.000
 470   180.0000
 471   110.0000  110.0000  110.0000 100.000  110.000  100.000  110.000  110.000
 472   110.0000  110.0000
 473  -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
 474  -120.0000 -120.0000
 475 ")
 476
 477 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 478
 479 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 480         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 481
 482 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
 483         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 484
 485 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
 486         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 487
 488 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
 489         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 490
 491 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
 492         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 493
 494 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
 495         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 496
 497 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
 498         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 499
 500 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
 501         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 502
 503 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
 504         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 505
 506 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
 507         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 508
 509
 510 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 511         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 512
 513 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
 514         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 515
 516 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
 517         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 518
 519 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
 520         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 521
 522 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
 523         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 524         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 525 )
 526
 527 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
 528         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 529         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 530 )
 531
 532 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 533         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 534         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 535 )
 536
 537 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 538         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 539
 540 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
 541         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 542
 543 if(UNRES_DFA)
 544 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
 545         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 546
 547 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 548         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
 549
 550 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 551         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
 552
 553
 554 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
 555         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
 556         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 557 )
 558
 559 endif()
 560
 561 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology/
 562       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
 563
 564
 565 #=========================================
 566 #  test_prota_E0LL2Y.sh
 567 #=========================================
 568
 569 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 570 "#!/bin/sh
 571 export POT=GB
 572 export FGPROCS=$2
 573 export PREFIX=$1
 574 #-----------------------------------------------------------------------------
 575 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 576 #-----------------------------------------------------------------------------
 577 DD=${CMAKE_SOURCE_DIR}/PARAM
 578 export BONDPAR=$DD/bond_AM1.parm
 579 export THETPAR=$DD/theta_abinitio.parm
 580 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
 581 export TORPAR=$DD/torsion_631Gdp.parm
 582 export TORDPAR=$DD/torsion_double_631Gdp.parm
 583 export ELEPAR=$DD/electr_631Gdp.parm
 584 export SIDEPAR=$DD/scinter_$POT.parm
 585 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 586 export SCPPAR=$DD/scp.parm
 587 export SCCORPAR=$DD/sccor_am1_pawel.dat
 588 export THETPARPDB=$DD/thetaml.5parm
 589 export ROTPARPDB=$DD/scgauss.parm
 590 export PATTERN=$DD/patterns.cart
 591 #-----------------------------------------------------------------------------
 592 echo CTEST_FULL_OUTPUT
 593 $UNRES_BIN
 594 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
 595 ")
 596
 597 #
 598 # File permissions workaround
 599 #
 600 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 601         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 602         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 603 )
 604 if(UNRES_DFA)
 605 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 606         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
 607         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 608 )
 609 endif()
 610
 611 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 612   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 613      MESSAGE (STATUS "LAM MPI library detected")
 614      set (boot_lam "-boot")
 615   else()
 616      set (boot_lam "")
 617   endif()
 618
 619   if (UNRES_SRUN)
 620    set (np "-n")
 621    set (mpiexec "srun")
 622   elseif(UNRES_MPIRUN)
 623    set (np "-np")
 624    set (mpiexec "mpirun")
 625   else()
 626    set (np "-np")
 627    set (mpiexec "mpiexec")
 628   endif()
 629
 630
 631 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 632 "#!/bin/sh
 633 export POT=GB
 634 export FGPROCS=$2
 635 export PREFIX=$1
 636 #-----------------------------------------------------------------------------
 637 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 638 #-----------------------------------------------------------------------------
 639 DD=${CMAKE_SOURCE_DIR}/PARAM
 640 export BONDPAR=$DD/bond_AM1.parm
 641 export THETPAR=$DD/theta_abinitio.parm
 642 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
 643 export TORPAR=$DD/torsion_631Gdp.parm
 644 export TORDPAR=$DD/torsion_double_631Gdp.parm
 645 export ELEPAR=$DD/electr_631Gdp.parm
 646 export SIDEPAR=$DD/scinter_$POT.parm
 647 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 648 export SCPPAR=$DD/scp.parm
 649 export SCCORPAR=$DD/sccor_am1_pawel.dat
 650 export THETPARPDB=$DD/thetaml.5parm
 651 export ROTPARPDB=$DD/scgauss.parm
 652 export PATTERN=$DD/patterns.cart
 653 #-----------------------------------------------------------------------------
 654 echo CTEST_FULL_OUTPUT
 655 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
 656 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
 657 ")
 658
 659 #
 660 # File permissions workaround
 661 #
 662 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 663         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 664         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 665 )
 666
 667 if(UNRES_DFA)
 668 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 669         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
 670         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 671 )
 672 endif()
 673
 674
 675 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 676
 677
 678
 679 # Add tests
 680
 681 if(NOT UNRES_WITH_MPI)
 682
 683   if(UNRES_MD_FF STREQUAL "GAB")
 684     add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 685   endif(UNRES_MD_FF STREQUAL "GAB")
 686
 687   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 688     add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
 689     add_test(NAME UNRES_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
 690     add_test(NAME UNRES_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh Ts866_checkgrad_full 1 )
 691     if(UNRES_DFA)
 692      add_test(NAME UNRES_CHECKGRAD_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/test_prota_E0LL2Y.sh checkgrad_dfa 1 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa)
 693     endif()
 694     add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
 695     add_test(NAME UNRES_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
 696     add_test(NAME UNRES_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
 697     add_test(NAME UNRES_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
 698     add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
 699     add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
 700     add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
 701     add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1ei0_min 1 )
 702   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 703
 704 else(NOT UNRES_WITH_MPI)
 705
 706
 707   if(UNRES_MD_FF STREQUAL "GAB")
 708     add_test(NAME UNRES_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 709   endif(UNRES_MD_FF STREQUAL "GAB")
 710
 711   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 712     add_test(NAME UNRES_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
 713     add_test(NAME UNRES_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
 714     add_test(NAME UNRES_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
 715     add_test(NAME UNRES_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
 716     add_test(NAME UNRES_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
 717     add_test(NAME UNRES_CHECKGRAD1_homology COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh Ts866_checkgrad_full 1 )
 718     if(UNRES_DFA)
 719      add_test(NAME UNRES_CHECKGRAD1_dfa COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/dfa/test_prota_E0LL2Y.sh checkgrad_dfa 1 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa)
 720      add_test(NAME UNRES_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/test_mpi_E0LL2Y.sh remd_dfa 1 8 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
 721     endif()
 722     add_test(NAME UNRES_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
 723     add_test(NAME UNRES_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
 724     add_test(NAME UNRES_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
 725     add_test(NAME UNRES_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
 726     add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
 727     add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
 728     add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
 729     add_test(NAME UNRES_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
 730     add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
 731   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 732
 733 endif(NOT UNRES_WITH_MPI)
 734