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         proc_proc.c
 208 )
 209
 210 #================================================
 211 # Set comipiler flags for different sourcefiles
 212 #================================================
 213 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 214   set(FFLAGS0 "-ip -w" )
 215   set(FFLAGS1 "-w -g -d2 -CA -CB" )
 216   set(FFLAGS2 "-w -g -00 ")
 217   #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
 218   set(FFLAGS3 "-w -ipo " )
 219 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 220   set(FFLAGS0 "-std=legacy -I. " )
 221   set(FFLAGS1 "-std=legacy -g -I. " )
 222   set(FFLAGS2 "-std=legacy -I. ")
 223   #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
 224   set(FFLAGS3 "-std=legacy -I. " )
 225 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 226
 227
 228 # Add MPI compiler flags
 229 if(UNRES_WITH_MPI)
 230   set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
 231   set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
 232   set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
 233   set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
 234 endif(UNRES_WITH_MPI)
 235
 236 set_property(SOURCE ${UNRES_MD_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
 237 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
 238 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
 239 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
 240
 241 #=========================================
 242 # Settings for GAB force field
 243 #=========================================
 244 if(UNRES_MD_FF STREQUAL "GAB" )
 245   # set preprocesor flags
 246   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC")
 247
 248 #=========================================
 249 #  Settings for E0LL2Y force field
 250 #=========================================
 251 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
 252   # set preprocesor flags
 253   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
 254 elseif(UNRES_MD_FF STREQUAL "4P")
 255   set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 256 endif(UNRES_MD_FF STREQUAL "GAB")
 257
 258 if(UNRES_DFA)
 259  set(CPPFLAGS "${CPPFLAGS} -DDFA")
 260 endif(UNRES_DFA)
 261
 262 #=========================================
 263 # System specific flags
 264 #=========================================
 265 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 266   set(CPPFLAGS "${CPPFLAGS} -DLINUX")
 267 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 268
 269 #=========================================
 270 # Compiler specific flags
 271 #=========================================
 272
 273 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 274   # Add ifort preprocessor flags
 275   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 276 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 277   # Add new gfortran flags
 278   set(CPPFLAGS "${CPPFLAGS} -DG77")
 279 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 280   # Add old gfortran flags
 281   set(CPPFLAGS "${CPPFLAGS} -DG77")
 282 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
 283   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 284   FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 285   list(APPEND UNRES_MD_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
 286 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 287
 288 #=========================================
 289 # Add MPI preprocessor flags
 290 #=========================================
 291 if (UNRES_WITH_MPI)
 292   set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
 293 endif(UNRES_WITH_MPI)
 294
 295 #=========================================
 296 # Add 64-bit specific preprocessor flags
 297 #=========================================
 298 if (architektura STREQUAL "64")
 299   set(CPPFLAGS "${CPPFLAGS} -DAMD64")
 300 endif (architektura STREQUAL "64")
 301
 302 #=========================================
 303 # Apply preprocesor flags to *.F files
 304 #=========================================
 305 set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
 306
 307
 308 #========================================
 309 #  Setting binary name
 310 #========================================
 311 if(UNRES_WITH_MPI)
 312   # binary with mpi
 313   if(UNRES_DFA)
 314    set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_DFA.exe")
 315   else(UNRES_DFA)
 316    set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 317   endif(UNRES_DFA)
 318 else(UNRES_WITH_MPI)
 319   # binary without mpi
 320   if(UNRES_DFA)
 321    set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}_DFA.exe")
 322   else(UNRES_DFA)
 323    set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
 324   endif(UNRES_DFA)
 325 endif(UNRES_WITH_MPI)
 326
 327 #=========================================
 328 # cinfo.f workaround for cmake
 329 #=========================================
 330 # get the current date
 331 TODAY(DATE)
 332 # generate cinfo.f
 333
 334 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
 335 FILE(WRITE ${CINFO}
 336 "C CMake generated file
 337        subroutine cinfo
 338        include 'COMMON.IOUNITS'
 339        write(iout,*)'++++ Compile info ++++'
 340        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
 341 ")
 342
 343 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
 344 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
 345 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
 346 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
 347 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
 348 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
 349 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
 350
 351 FILE(APPEND ${CINFO}
 352 "       write(iout,*)'++++ End of compile info ++++'
 353        return
 354        end ")
 355
 356 # add include path
 357 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
 358
 359 #=========================================
 360 # Set full unres MD sources
 361 #=========================================
 362 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
 363
 364
 365 #=========================================
 366 # Build the binary
 367 #=========================================
 368 add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
 369 set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 370 set_property(TARGET UNRES_BIN-MD PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 371 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
 372
 373
 374 #=========================================
 375 # Link libraries
 376 #=========================================
 377 # link MPI library (libmpich.a)
 378 if(UNRES_WITH_MPI)
 379   target_link_libraries( UNRES_BIN-MD ${MPI_Fortran_LIBRARIES} )
 380 endif(UNRES_WITH_MPI)
 381 # link libxdrf.a
 382 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
 383 target_link_libraries( UNRES_BIN-MD xdrf )
 384
 385 #=========================================
 386 # Install Path
 387 #=========================================
 388 install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
 389
 390 #=========================================
 391 # TESTS
 392 #=========================================
 393
 394 #-- Copy all the data files from the test directory into the source directory
 395 #SET(UNRES_TEST_FILES
 396 #       ala10.inp
 397 #    )
 398
 399 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
 400 #      SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
 401 #      MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
 402 #      ADD_CUSTOM_COMMAND (
 403 #          TARGET     ${UNRES_BIN}
 404 #          POST_BUILD
 405 #          COMMAND    ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
 406 #      )
 407 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
 408
 409 #=========================================
 410 # Generate data test files
 411 #=========================================
 412 #  test_single_ala.sh
 413 #=========================================
 414
 415 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 416 "#!/bin/sh
 417 export POT=GB
 418 export PREFIX=ala10
 419 #-----------------------------------------------------------------------------
 420 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 421 #-----------------------------------------------------------------------------
 422 DD=${CMAKE_SOURCE_DIR}/PARAM
 423 export BONDPAR=$DD/bond.parm
 424 export THETPAR=$DD/thetaml.5parm
 425 export ROTPAR=$DD/scgauss.parm
 426 export TORPAR=$DD/torsion_631Gdp.parm
 427 export TORDPAR=$DD/torsion_double_631Gdp.parm
 428 export ELEPAR=$DD/electr_631Gdp.parm
 429 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
 430 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 431 export SCPPAR=$DD/scp.parm
 432 export SCCORPAR=$DD/sccor_pdb_shelly.dat
 433 export PATTERN=$DD/patterns.cart
 434 #-----------------------------------------------------------------------------
 435 $UNRES_BIN
 436 ")
 437
 438 #
 439 # File permissions workaround
 440 #
 441 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 442         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 443         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 444 )
 445
 446
 447
 448 #=========================================
 449 #  ala10.inp
 450 #=========================================
 451
 452 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
 453 "ala10 unblocked
 454 SEED=-1111333 MD ONE_LETTER rescale_mode=2
 455 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
 456 reset_moment=1000 reset_vel=1000
 457 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
 458 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
 459 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
 460 WVDWPP=0.11371 WHPB=1.00000                                                    &
 461 CUTOFF=7.00000 WCORR4=0.00000
 462 12
 463 XAAAAAAAAAAX
 464  0
 465  0
 466    90.0000   90.0000   90.0000  90.000   90.000   90.000   90.000   90.000
 467    90.0000   90.0000
 468   180.0000  180.0000  180.0000 180.000  180.000  180.000  180.000  180.000
 469   180.0000
 470   110.0000  110.0000  110.0000 100.000  110.000  100.000  110.000  110.000
 471   110.0000  110.0000
 472  -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
 473  -120.0000 -120.0000
 474 ")
 475
 476 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 477
 478 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 479         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 480
 481 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
 482         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 483
 484 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
 485         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 486
 487 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
 488         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 489
 490 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
 491         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 492
 493 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
 494         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 495
 496 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
 497         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 498
 499 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
 500         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 501
 502 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
 503         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 504
 505 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
 506         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 507
 508
 509 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 510         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 511
 512 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
 513         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 514
 515 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
 516         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 517
 518 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
 519         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 520
 521 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
 522         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 523         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 524 )
 525
 526 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
 527         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 528         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 529 )
 530
 531 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 532         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 533         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 534 )
 535
 536 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 537         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 538
 539 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
 540         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 541
 542 if(UNRES_DFA)
 543 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
 544         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 545
 546 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 547         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
 548
 549 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 550         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
 551
 552
 553 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
 554         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
 555         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 556 )
 557
 558 endif()
 559
 560 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology/
 561       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
 562
 563
 564 #=========================================
 565 #  test_prota_E0LL2Y.sh
 566 #=========================================
 567
 568 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 569 "#!/bin/sh
 570 export POT=GB
 571 export FGPROCS=$2
 572 export PREFIX=$1
 573 #-----------------------------------------------------------------------------
 574 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 575 #-----------------------------------------------------------------------------
 576 DD=${CMAKE_SOURCE_DIR}/PARAM
 577 export BONDPAR=$DD/bond_AM1.parm
 578 export THETPAR=$DD/theta_abinitio.parm
 579 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
 580 export TORPAR=$DD/torsion_631Gdp.parm
 581 export TORDPAR=$DD/torsion_double_631Gdp.parm
 582 export ELEPAR=$DD/electr_631Gdp.parm
 583 export SIDEPAR=$DD/scinter_$POT.parm
 584 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 585 export SCPPAR=$DD/scp.parm
 586 export SCCORPAR=$DD/sccor_am1_pawel.dat
 587 export THETPARPDB=$DD/thetaml.5parm
 588 export ROTPARPDB=$DD/scgauss.parm
 589 export PATTERN=$DD/patterns.cart
 590 #-----------------------------------------------------------------------------
 591 echo CTEST_FULL_OUTPUT
 592 $UNRES_BIN
 593 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
 594 ")
 595
 596 #
 597 # File permissions workaround
 598 #
 599 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 600         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 601         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 602 )
 603 if(UNRES_DFA)
 604 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 605         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
 606         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 607 )
 608 endif()
 609
 610 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 611   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 612      MESSAGE (STATUS "LAM MPI library detected")
 613      set (boot_lam "-boot")
 614   else()
 615      set (boot_lam "")
 616   endif()
 617
 618   if (UNRES_SRUN)
 619    set (np "-n")
 620    set (mpiexec "srun")
 621   elseif(UNRES_MPIRUN)
 622    set (np "-np")
 623    set (mpiexec "mpirun")
 624   else()
 625    set (np "-np")
 626    set (mpiexec "mpiexec")
 627   endif()
 628
 629
 630 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 631 "#!/bin/sh
 632 export POT=GB
 633 export FGPROCS=$2
 634 export PREFIX=$1
 635 #-----------------------------------------------------------------------------
 636 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 637 #-----------------------------------------------------------------------------
 638 DD=${CMAKE_SOURCE_DIR}/PARAM
 639 export BONDPAR=$DD/bond_AM1.parm
 640 export THETPAR=$DD/theta_abinitio.parm
 641 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
 642 export TORPAR=$DD/torsion_631Gdp.parm
 643 export TORDPAR=$DD/torsion_double_631Gdp.parm
 644 export ELEPAR=$DD/electr_631Gdp.parm
 645 export SIDEPAR=$DD/scinter_$POT.parm
 646 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 647 export SCPPAR=$DD/scp.parm
 648 export SCCORPAR=$DD/sccor_am1_pawel.dat
 649 export THETPARPDB=$DD/thetaml.5parm
 650 export ROTPARPDB=$DD/scgauss.parm
 651 export PATTERN=$DD/patterns.cart
 652 #-----------------------------------------------------------------------------
 653 echo CTEST_FULL_OUTPUT
 654 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
 655 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
 656 ")
 657
 658 #
 659 # File permissions workaround
 660 #
 661 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 662         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 663         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 664 )
 665
 666 if(UNRES_DFA)
 667 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 668         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
 669         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 670 )
 671 endif()
 672
 673
 674 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 675
 676
 677
 678 # Add tests
 679
 680 if(NOT UNRES_WITH_MPI)
 681
 682   if(UNRES_MD_FF STREQUAL "GAB")
 683     add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 684   endif(UNRES_MD_FF STREQUAL "GAB")
 685
 686   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 687     add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
 688     add_test(NAME UNRES_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
 689     add_test(NAME UNRES_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh Ts866_checkgrad_full 1 )
 690     if(UNRES_DFA)
 691      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)
 692     endif()
 693     add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
 694     add_test(NAME UNRES_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
 695     add_test(NAME UNRES_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
 696     add_test(NAME UNRES_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
 697     add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
 698     add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
 699     add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
 700     add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1ei0_min 1 )
 701   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 702
 703 else(NOT UNRES_WITH_MPI)
 704
 705
 706   if(UNRES_MD_FF STREQUAL "GAB")
 707     add_test(NAME UNRES_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 708   endif(UNRES_MD_FF STREQUAL "GAB")
 709
 710   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 711     add_test(NAME UNRES_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
 712     add_test(NAME UNRES_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
 713     add_test(NAME UNRES_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
 714     add_test(NAME UNRES_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
 715     add_test(NAME UNRES_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
 716     add_test(NAME UNRES_CHECKGRAD1_homology COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh Ts866_checkgrad_full 1 )
 717     if(UNRES_DFA)
 718      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)
 719      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 )
 720     endif()
 721     add_test(NAME UNRES_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
 722     add_test(NAME UNRES_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
 723     add_test(NAME UNRES_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
 724     add_test(NAME UNRES_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
 725     add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
 726     add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
 727     add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
 728     add_test(NAME UNRES_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
 729     add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
 730   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 731
 732 endif(NOT UNRES_WITH_MPI)
 733