source/unres/src_MD-M-SAXS-homology/CMakeLists.txt

   1 #
   2 # CMake project file for UNRES with MD for single chains
   3 #
   4
   5 enable_language (Fortran)
   6
   7 #================================
   8 # Set source file lists
   9 #================================
  10 set(UNRES_MDM_SRC0
  11          add.f
  12          arcos.f
  13          banach.f
  14          bank.F
  15          blas.f
  16          bond_move.f
  17          cartder.F
  18          cartprint.f
  19          chainbuild.F
  20          check_bond.f
  21          checkder_p.F
  22          check_sc_distr.f
  23          compare_s1.F
  24          contact.f
  25          convert.f
  26          cored.f
  27          csa.f
  28          dihed_cons.F
  29          diff12.f
  30          distfit.f
  31          djacob.f
  32          econstr_local.F
  33          eigen.f
  34          elecont.f
  35          energy_split-sep.F
  36          entmcm.F
  37          fitsq.f
  38          gauss.f
  39          gen_rand_conf.F
  40          geomout.F
  41          gnmr1.f
  42          indexx.f
  43          initialize_p.F
  44          intcartderiv.F
  45          intcor.f
  46          intlocal.f
  47          int_to_cart.f
  48          kinetic_lesyng.f
  49          lagrangian_lesyng.F
  50          local_move.f
  51          map.f
  52          matmult.f
  53          mc.F
  54          mcm.F
  55          MD_A-MTS.F
  56          minimize_p.F
  57          minim_jlee.F
  58          minim_mcmf.F
  59          misc.f
  60          moments.f
  61          MP.F
  62          MREMD.F
  63          muca_md.f
  64          newconf.f
  65          parmread.F
  66          permut.F
  67          pinorm.f
  68          printmat.f
  69          prng_32.F
  70          q_measure.F
  71          ran.f
  72          randgens.f
  73          rattle.F
  74          readpdb.F
  75          readrtns_CSA.F
  76          refsys.f
  77          regularize.F
  78          rescode.f
  79          rmdd.f
  80          rmsd.F
  81          sc_move.F
  82          shift.F
  83          sort.f
  84          stochfric.F
  85          sumsld.f
  86          surfatom.f
  87          test.F
  88          thread.F
  89          timing.F
  90          together.F
  91          unres.F
  92          ssMD.F
  93          mygauss.f
  94          econstr_qlike.F
  95          econstrq-PMF.F
  96          rmscalc.F
  97          chain_symmetry.F
  98          seq2chains.f
  99          iperm.f
 100          PMFprocess.F
 101 )
 102
 103 set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
 104
 105 set(UNRES_MDM_PP_SRC
 106         bank.F
 107         cartder.F
 108         chainbuild.F
 109         checkder_p.F
 110         compare_s1.F
 111         cored.f
 112         csa.f
 113         dihed_cons.F
 114         diff12.f
 115         econstr_local.F
 116         energy_p_new.F
 117         energy_p_new_barrier.F
 118         energy_p_new-sep_barrier.F
 119         energy_split-sep.F
 120         entmcm.F
 121         gen_rand_conf.F
 122         geomout.F
 123         gradient_p.F
 124         intcor.f
 125         initialize_p.F
 126         intcartderiv.F
 127         lagrangian_lesyng.F
 128         matmult.f
 129         mc.F
 130         mcm.F
 131         MD_A-MTS.F
 132         minimize_p.F
 133         minim_jlee.F
 134         minim_mcmf.F
 135         MP.F
 136         MREMD.F
 137         newconf.f
 138         parmread.F
 139         permut.F
 140         prng_32.F
 141         q_measure1.F
 142         q_measure3.F
 143         q_measure.F
 144         ran.f
 145         rattle.F
 146         readpdb.F
 147         readrtns_CSA.F
 148         regularize.F
 149         rmdd.f
 150         rmsd.F
 151         sc_move.F
 152         shift.F
 153         stochfric.F
 154         sumsld.f
 155         test.F
 156         thread.F
 157         timing.F
 158         together.F
 159         unres.F
 160         ssMD.F
 161         econstr_qlike.F
 162         econstrq-PMF.F
 163         rmscalc.F
 164         chain_symmetry.F
 165         PMFprocess.F
 166 )
 167
 168 if(UNRES_DFA)
 169  set(UNRES_MDM_SRC0 ${UNRES_MDM_SRC0} dfa.F )
 170  set(UNRES_MDM_PP_SRC ${UNRES_MDM_PP_SRC} dfa.F )
 171 endif(UNRES_DFA)
 172
 173
 174 #================================================
 175 # Set compiler flags for different sourcefiles
 176 #================================================
 177 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 178   set(FFLAGS0 "-ip -w -mcmodel=medium -shared-intel" )
 179 #  set(FFLAGS1 "-w -g -d2 -CA -CB" )
 180 #  set(FFLAGS2 "-w -g -00 ")
 181   set(FFLAGS3 "-w -ipo -mcmodel=medium -shared-intel" )
 182 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 183   set(FFLAGS0 "-std=legacy -I. -mcmodel=medium" )
 184 #  set(FFLAGS1 "-std=legacy -g -I. " )
 185 #  set(FFLAGS2 "-std=legacy -I. ")
 186   set(FFLAGS3 "-std=legacy -I. -mcmodel=medium" )
 187 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
 188   set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. " )
 189   set(FFLAGS3 "-mcmodel=medium -Mlarge_arrays -I. " )
 190 elseif (Fortran_COMPILER_NAME STREQUAL "ftn")
 191   set(FFLAGS0 "-ip -w -mcmodel=medium -shared-intel" )
 192   set(FFLAGS3 "-ip -w -mcmodel=medium -shared-intel" )
 193 else ()
 194   set(FFLAGS0 "-I. -mcmodel=medium" )
 195   set(FFLAGS3 "-I. -mcmodel=medium" )
 196 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 197
 198
 199 # Add MPI compiler flags
 200 if(UNRES_WITH_MPI)
 201  if (NOT MPI_Fortran_INCLUDE_PATH STREQUAL "")
 202   set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
 203 #  set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
 204 #  set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
 205   set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
 206  endif ()
 207 endif(UNRES_WITH_MPI)
 208
 209 set_property(SOURCE ${UNRES_MDM_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
 210 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
 211 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
 212 set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
 213
 214 #=========================================
 215 # Settings for GAB force field
 216 #=========================================
 217 if(UNRES_MD_FF STREQUAL "GAB" )
 218   # set preprocesor flags
 219   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
 220
 221 #=========================================
 222 #  Settings for E0LL2Y force field
 223 #=========================================
 224 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
 225   # set preprocesor flags
 226   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
 227 elseif(UNRES_MD_FF STREQUAL "4P")
 228   set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 229 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
 230   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" )
 231 endif(UNRES_MD_FF STREQUAL "GAB")
 232
 233 if(UNRES_DFA)
 234  set(CPPFLAGS "${CPPFLAGS} -DDFA")
 235 endif(UNRES_DFA)
 236
 237
 238 #=========================================
 239 # System specific flags
 240 #=========================================
 241 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 242   set(CPPFLAGS "${CPPFLAGS} -DLINUX")
 243 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 244
 245
 246 #=========================================
 247 # Compiler specific flags
 248 #=========================================
 249
 250 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 251   # Add ifort preprocessor flags
 252   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 253 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 254   # Add new gfortran flags
 255   set(CPPFLAGS "${CPPFLAGS} -DG77")
 256 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 257   # Add old gfortran flags
 258   set(CPPFLAGS "${CPPFLAGS} -DG77")
 259 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
 260   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 261   FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 262   list(APPEND UNRES_MDM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
 263 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 264
 265
 266 #=========================================
 267 # Add MPI preprocessor flags
 268 #=========================================
 269 if (UNRES_WITH_MPI)
 270   set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
 271 endif(UNRES_WITH_MPI)
 272
 273
 274 #=========================================
 275 # add 64-bit specific preprocessor flags
 276 #=========================================
 277 if (architektura STREQUAL "64")
 278   set(CPPFLAGS "${CPPFLAGS} -DAMD64")
 279 endif (architektura STREQUAL "64")
 280
 281
 282
 283 # Apply preprocesor flags to *.F files
 284 set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
 285
 286 # Apply preprocesor flags to proc_proc.c
 287 #set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" )
 288
 289
 290 #========================================
 291 #  Setting binary name
 292 #========================================
 293 if(UNRES_WITH_MPI)
 294   # binary with mpi
 295   if(UNRES_DFA)
 296    set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_DFA.exe")
 297   else(UNRES_DFA)
 298    set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 299   endif(UNRES_DFA)
 300 else(UNRES_WITH_MPI)
 301   # binary without mpi
 302   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
 303 endif(UNRES_WITH_MPI)
 304
 305 #=========================================
 306 # cinfo.f workaround for cmake
 307 #=========================================
 308 # get the current date
 309 TODAY(DATE)
 310 # generate cinfo.f
 311 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
 312 FILE(WRITE ${CINFO}
 313 "C CMake generated file
 314        subroutine cinfo
 315        include 'COMMON.IOUNITS'
 316        write(iout,*)'++++ Compile info ++++'
 317        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
 318 ")
 319
 320 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
 321 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
 322 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
 323 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
 324 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
 325 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
 326 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
 327
 328 FILE(APPEND ${CINFO}
 329 "       write(iout,*)'++++ End of compile info ++++'
 330        return
 331        end ")
 332
 333
 334 # add include path
 335 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
 336
 337 #=========================================
 338 # Set full unres MD-M sources
 339 #=========================================
 340 set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
 341
 342 #=========================================
 343 # Build the binary
 344 #=========================================
 345 add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
 346 set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 347 set_property(TARGET UNRES_BIN-MD-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 348 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
 349
 350 #=========================================
 351 # Link libraries
 352 #=========================================
 353 # link MPI library (libmpich.a)
 354 if(UNRES_WITH_MPI)
 355   target_link_libraries( UNRES_BIN-MD-M ${MPI_Fortran_LIBRARIES} )
 356 endif(UNRES_WITH_MPI)
 357 # link libxdrf.a
 358 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
 359 target_link_libraries( UNRES_BIN-MD-M xdrf )
 360
 361 #=========================================
 362 # Install Path
 363 #=========================================
 364 install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
 365
 366 #=========================================
 367 # TESTS
 368 #=========================================
 369
 370 #=========================================
 371 # Generate data test files
 372 #=========================================
 373 #  test_single_ala.sh
 374 #=========================================
 375
 376 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 377 "#!/bin/sh
 378 export POT=GB
 379 export PREFIX=ala10
 380 #-----------------------------------------------------------------------------
 381 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 382 #-----------------------------------------------------------------------------
 383 DD=${CMAKE_SOURCE_DIR}/PARAM
 384 export BONDPAR=$DD/bond.parm
 385 export THETPAR=$DD/thetaml.5parm
 386 export ROTPAR=$DD/scgauss.parm
 387 export TORPAR=$DD/torsion_631Gdp.parm
 388 export TORDPAR=$DD/torsion_double_631Gdp.parm
 389 export ELEPAR=$DD/electr_631Gdp.parm
 390 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
 391 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 392 export SCPPAR=$DD/scp.parm
 393 export SCCORPAR=$DD/sccor_pdb_shelly.dat
 394 export PATTERN=$DD/patterns.cart
 395 #-----------------------------------------------------------------------------
 396 $UNRES_BIN
 397 ")
 398
 399 #
 400 # File permissions workaround
 401 #
 402 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 403         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 404         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 405 )
 406
 407
 408
 409 #=========================================
 410 #  ala10.inp
 411 #=========================================
 412
 413 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
 414 "ala10 unblocked
 415 SEED=-1111333 MD ONE_LETTER rescale_mode=2
 416 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
 417 reset_moment=1000 reset_vel=1000
 418 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
 419 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
 420 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
 421 WVDWPP=0.11371 WHPB=1.00000                                                    &
 422 CUTOFF=7.00000 WCORR4=0.00000
 423 12
 424 XAAAAAAAAAAX
 425  0
 426  0
 427    90.0000   90.0000   90.0000  90.000   90.000   90.000   90.000   90.000
 428    90.0000   90.0000
 429   180.0000  180.0000  180.0000 180.000  180.000  180.000  180.000  180.000
 430   180.0000
 431   110.0000  110.0000  110.0000 100.000  110.000  100.000  110.000  110.000
 432   110.0000  110.0000
 433  -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
 434  -120.0000 -120.0000
 435 ")
 436
 437 if(UNRES_CSA_FF STREQUAL "4P")
 438
 439 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_4P.inp
 440         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 441
 442 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.inp
 443         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 444
 445 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.CSA.native.int
 446         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 447
 448
 449 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
 450         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 451         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 452 )
 453
 454
 455 #=========================================
 456 #  test_csa_4P.sh
 457 #=========================================
 458
 459 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
 460 "#!/bin/sh
 461 export POT=GB
 462 export FGPROCS=1
 463 export PREFIX=$1
 464 #-----------------------------------------------------------------------------
 465 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 466 #-----------------------------------------------------------------------------
 467 DD=${CMAKE_SOURCE_DIR}/PARAM
 468 export BONDPAR=$DD/bond.parm
 469 export THETPAR=$DD/thetaml.5parm
 470 export ROTPAR=$DD/scgauss.parm
 471 export TORPAR=$DD/torsion_631Gdp.parm
 472 export TORDPAR=$DD/torsion_double_631Gdp.parm
 473 export ELEPAR=$DD/electr_631Gdp.parm
 474 export SIDEPAR=$DD/sc_GB_opt.4P5_iter33_3r
 475 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 476 #export SCCORPAR=$DD/rotcorr_AM1.parm
 477 export SCCORPAR=$DD/sccor_am1_pawel.dat
 478 export SCPPAR=$DD/scp.parm
 479 export PATTERN=$DD/patterns.cart
 480 export PRINT_PARM=NO
 481 #-----------------------------------------------------------------------------
 482 echo CTEST_FULL_OUTPUT
 483 $UNRES_BIN
 484 ./csa_energy_check.sh $1
 485 ")
 486
 487 #
 488 # File permissions workaround
 489 #
 490 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
 491         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 492         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 493 )
 494 endif(UNRES_CSA_FF STREQUAL "4P")
 495
 496 if(UNRES_CSA_FF STREQUAL "E0LL2Y")
 497
 498 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa.inp
 499         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 500
 501 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.inp
 502         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 503
 504 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
 505         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 506
 507
 508 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
 509         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 510         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 511 )
 512
 513
 514 #=========================================
 515 #  test_csa_E0LL2Y.sh
 516 #=========================================
 517
 518 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
 519 "#!/bin/sh
 520 export POT=GB
 521 export FGPROCS=1
 522 export PREFIX=$1
 523 #-----------------------------------------------------------------------------
 524 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 525 #-----------------------------------------------------------------------------
 526 DD=${CMAKE_SOURCE_DIR}/PARAM
 527 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 528 export THETPAR=$DD/theta_abinitio_old_ext.parm
 529 export THETPARPDB=$DD/thetaml_ext.5parm
 530 export ROTPARPDB=$DD/scgauss_ext.parm
 531 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 532 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 533 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 534 export ELEPAR=$DD/electr_631Gdp_ext.parm
 535 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 536 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 537 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 538 export SCPPAR=$DD/scp_ext.parm
 539 export PATTERN=$DD/patterns.cart
 540 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 541 export PRINT_PARM=NO
 542 #-----------------------------------------------------------------------------
 543 echo CTEST_FULL_OUTPUT
 544 $UNRES_BIN |grep -v GenSide
 545 ./csa_energy_check.sh $1
 546 ")
 547
 548 #
 549 # File permissions workaround
 550 #
 551 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
 552         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 553         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 554 )
 555 endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
 556
 557
 558
 559 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 560
 561 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 562         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 563
 564 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
 565         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 566
 567 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE_m.inp
 568         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 569
 570 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
 571         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 572
 573 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
 574         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 575
 576 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
 577         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 578
 579 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
 580         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 581
 582 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
 583         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 584
 585 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
 586         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 587
 588 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
 589         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 590
 591
 592 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 593         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 594
 595 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
 596         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 597
 598 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
 599         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 600
 601 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
 602         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 603
 604 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
 605         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 606
 607 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
 608         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 609
 610 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ber.inp
 611         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 612
 613 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ene.inp
 614         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 615
 616 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-lang.inp
 617         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 618
 619 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-micro.inp
 620         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 621
 622 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-min.inp
 623         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 624
 625 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
 626         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 627         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 628 )
 629
 630 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
 631         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 632         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 633 )
 634
 635 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 636         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 637         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 638 )
 639
 640 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_plot.py
 641         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 642         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 643 )
 644
 645 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 646         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 647
 648 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
 649         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 650
 651 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-checkgrad.inp
 652         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 653
 654 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
 655       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
 656
 657
 658 #=========================================
 659 #  test_prota_E0LL2Y.sh
 660 #=========================================
 661
 662 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 663 "#!/bin/sh
 664 export POT=GB
 665 export FGPROCS=$2
 666 export PREFIX=$1
 667 #-----------------------------------------------------------------------------
 668 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 669 #-----------------------------------------------------------------------------
 670 DD=${CMAKE_SOURCE_DIR}/PARAM
 671 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 672 export THETPAR=$DD/theta_abinitio_old_ext.parm
 673 export THETPARPDB=$DD/thetaml_ext.5parm
 674 export ROTPARPDB=$DD/scgauss_ext.parm
 675 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 676 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 677 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 678 export ELEPAR=$DD/electr_631Gdp_ext.parm
 679 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 680 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 681 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 682 export SCPPAR=$DD/scp_ext.parm
 683 export PATTERN=$DD/patterns.cart
 684 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 685 #-----------------------------------------------------------------------------
 686 echo CTEST_FULL_OUTPUT
 687 $UNRES_BIN
 688 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
 689 ")
 690
 691 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 692   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 693      MESSAGE (STATUS "LAM MPI library detected")
 694      set (boot_lam "-boot")
 695   else()
 696      set (boot_lam "")
 697   endif()
 698
 699   if (UNRES_SRUN)
 700    set (np "-n")
 701    set (mpiexec "srun")
 702   elseif(UNRES_MPIRUN)
 703    set (np "-np")
 704    set (mpiexec "mpirun")
 705   else()
 706    set (np "-np")
 707    set (mpiexec "mpiexec")
 708   endif()
 709
 710
 711 #
 712 # File permissions workaround
 713 #
 714 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 715         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 716         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 717 )
 718
 719 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 720 "#!/bin/sh
 721 export POT=GB
 722 export FGPROCS=$2
 723 export PREFIX=$1
 724 #-----------------------------------------------------------------------------
 725 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 726 #-----------------------------------------------------------------------------
 727 DD=${CMAKE_SOURCE_DIR}/PARAM
 728 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 729 export THETPAR=$DD/theta_abinitio_old_ext.parm
 730 export THETPARPDB=$DD/thetaml_ext.5parm
 731 export ROTPARPDB=$DD/scgauss_ext.parm
 732 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 733 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 734 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 735 export ELEPAR=$DD/electr_631Gdp_ext.parm
 736 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 737 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 738 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 739 export SCPPAR=$DD/scp_ext.parm
 740 export PATTERN=$DD/patterns.cart
 741 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 742 #-----------------------------------------------------------------------------
 743 echo CTEST_FULL_OUTPUT
 744 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
 745 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
 746 ")
 747
 748 #
 749 # File permissions workaround
 750 #
 751 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 752         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 753         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 754 )
 755
 756 if(UNRES_DFA)
 757 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
 758         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 759
 760 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 761         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
 762
 763 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 764         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
 765
 766
 767 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
 768         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
 769         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 770 )
 771
 772 endif()
 773
 774
 775 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 776
 777
 778 if(UNRES_CSA_FF STREQUAL "NEWCORR")
 779
 780 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_csa.inp
 781         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 782
 783 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_csa_local.inp
 784         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 785
 786 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
 787         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 788
 789
 790 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/csa_energy_check.sh
 791         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 792         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 793 )
 794
 795
 796 #=========================================
 797 #  test_csa_E0LL2Y.sh
 798 #=========================================
 799
 800 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
 801 "#!/bin/sh
 802 export POT=GB
 803 export FGPROCS=1
 804 export PREFIX=$1
 805 #-----------------------------------------------------------------------------
 806 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 807 #-----------------------------------------------------------------------------
 808 DD=${CMAKE_SOURCE_DIR}/PARAM
 809 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 810 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 811 export THETPARPDB=$DD/thetaml_ext.5parm
 812 export ROTPARPDB=$DD/scgauss_ext.parm
 813 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 814 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 815 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
 816 export ELEPAR=$DD/electr_631Gdp_ext.parm
 817 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 818 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 819 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 820 export SCPPAR=$DD/scp_ext.parm
 821 export PATTERN=$DD/patterns.cart
 822 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 823 export PRINT_PARM=NO
 824 #-----------------------------------------------------------------------------
 825 echo CTEST_FULL_OUTPUT
 826 $UNRES_BIN |grep -v GenSide
 827 ./csa_energy_check.sh $1
 828 ")
 829
 830 #
 831 # File permissions workaround
 832 #
 833 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
 834         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 835         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 836 )
 837
 838
 839
 840
 841 endif(UNRES_CSA_FF STREQUAL "NEWCORR")
 842
 843
 844
 845 if(UNRES_MD_FF STREQUAL "NEWCORR")
 846
 847 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 848         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 849
 850 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
 851         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 852
 853 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_ENE_m.inp
 854         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 855
 856 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_MIN_CART.inp
 857         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 858
 859 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_micro.inp
 860         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 861
 862 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_MIN_INT.inp
 863         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 864
 865 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_MIN_REGULAR_INT.inp
 866         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 867
 868 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_B.inp
 869         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 870
 871 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_L.inp
 872         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 873
 874 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_NH.inp
 875         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 876
 877
 878 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 879         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 880
 881 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_remd.inp
 882         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 883
 884 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1ei0_min.inp
 885         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 886
 887 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
 888         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 889
 890 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
 891         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 892
 893 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
 894         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 895
 896 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-ber.inp
 897         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 898
 899 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-ene.inp
 900         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 901
 902 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-lang.inp
 903         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 904
 905 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-micro.inp
 906         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 907
 908 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-min.inp
 909         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 910
 911 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_unres_energy_check_mult.sh
 912         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 913         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 914 )
 915
 916 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
 917         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 918         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 919 )
 920
 921 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 922         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 923         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 924 )
 925
 926 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_plot.py
 927         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 928         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 929 )
 930
 931 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 932         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 933
 934 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_CHECKGRAD.inp
 935         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 936
 937 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-checkgrad.inp
 938         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 939
 940 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
 941       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*.pdb" )
 942
 943 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
 944       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*.sco" )
 945
 946 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/Ts866_checkgrad_full.inp
 947         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 948
 949
 950
 951 #=========================================
 952 #  test_prota_E0LL2Y.sh
 953 #=========================================
 954
 955 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 956 "#!/bin/sh
 957 export POT=GB
 958 export FGPROCS=$2
 959 export PREFIX=$1
 960 #-----------------------------------------------------------------------------
 961 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 962 #-----------------------------------------------------------------------------
 963 DD=${CMAKE_SOURCE_DIR}/PARAM
 964 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 965 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 966 export THETPARPDB=$DD/thetaml_ext.5parm
 967 export ROTPARPDB=$DD/scgauss_ext.parm
 968 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 969 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 970 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
 971 export ELEPAR=$DD/electr_631Gdp_ext.parm
 972 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 973 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 974 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 975 export SCPPAR=$DD/scp_ext.parm
 976 export PATTERN=$DD/patterns.cart
 977 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 978 #-----------------------------------------------------------------------------
 979 echo CTEST_FULL_OUTPUT
 980 $UNRES_BIN
 981 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
 982 ")
 983
 984 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 985   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 986      MESSAGE (STATUS "LAM MPI library detected")
 987      set (boot_lam "-boot")
 988   else()
 989      set (boot_lam "")
 990   endif()
 991
 992   if (UNRES_SRUN)
 993    set (np "-n")
 994    set (mpiexec "srun")
 995   elseif(UNRES_MPIRUN)
 996    set (np "-np")
 997    set (mpiexec "mpirun")
 998   else()
 999    set (np "-np")
1000    set (mpiexec "mpiexec")
1001   endif()
1002
1003
1004 #
1005 # File permissions workaround
1006 #
1007 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
1008         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
1009         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1010 )
1011
1012 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
1013 "#!/bin/sh
1014 export POT=GB
1015 export FGPROCS=$2
1016 export PREFIX=$1
1017 #-----------------------------------------------------------------------------
1018 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
1019 #-----------------------------------------------------------------------------
1020 DD=${CMAKE_SOURCE_DIR}/PARAM
1021 export BONDPAR=$DD/bond_AM1_ext_dum.parm
1022 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1023 export THETPARPDB=$DD/thetaml_ext.5parm
1024 export ROTPARPDB=$DD/scgauss_ext.parm
1025 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
1026 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
1027 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
1028 export ELEPAR=$DD/electr_631Gdp_ext.parm
1029 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
1030 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1031 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
1032 export SCPPAR=$DD/scp_ext.parm
1033 export PATTERN=$DD/patterns.cart
1034 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
1035 #-----------------------------------------------------------------------------
1036 echo CTEST_FULL_OUTPUT
1037 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
1038 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
1039 ")
1040
1041 #
1042 # File permissions workaround
1043 #
1044 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
1045         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
1046         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1047 )
1048
1049 if(UNRES_DFA)
1050
1051 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1052         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.sco" )
1053
1054 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1055         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.pdb" )
1056
1057 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1058         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.dat" )
1059
1060 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
1061         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
1062
1063 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
1064         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
1065
1066 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
1067         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1068         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1069 )
1070
1071 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/
1072         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*" )
1073
1074 endif(UNRES_DFA)
1075 endif(UNRES_MD_FF STREQUAL "NEWCORR")
1076
1077
1078
1079 # Add tests
1080
1081 if(NOT UNRES_WITH_MPI)
1082
1083   if(UNRES_MD_FF STREQUAL "GAB")
1084     add_test(NAME UNRES_M_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
1085   endif(UNRES_MD_FF STREQUAL "GAB")
1086
1087   if(UNRES_MD_FF STREQUAL "E0LL2Y")
1088     add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
1089     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1090     add_test(NAME UNRES_M_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
1091     add_test(NAME UNRES_M_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
1092     add_test(NAME UNRES_M_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
1093     add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
1094     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
1095 #no NH in MD-M
1096 #    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
1097     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
1098     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ene 1 )
1099     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-checkgrad 1 )
1100     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-min 1 )
1101     add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-micro 1 )
1102     add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ber 1 )
1103     add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-lang 1 )
1104   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
1105
1106 else(NOT UNRES_WITH_MPI)
1107
1108   if(UNRES_CSA_FF STREQUAL "4P")
1109     add_test(NAME UNRES_CSA_global COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_4P )
1110     add_test(NAME UNRES_CSA_local COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_local_4P )
1111   endif(UNRES_CSA_FF STREQUAL "4P")
1112
1113   if(UNRES_CSA_FF STREQUAL "E0LL2Y")
1114 #    add_test(NAME UNRES_CSA_global_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa )
1115 #    add_test(NAME UNRES_CSA_local_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa_local )
1116   endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
1117
1118   if(UNRES_MD_FF STREQUAL "GAB")
1119     add_test(NAME UNRES_M_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
1120   endif(UNRES_MD_FF STREQUAL "GAB")
1121
1122   if(UNRES_MD_FF STREQUAL "E0LL2Y")
1123 # no NH in src_MD-M code
1124     add_test(NAME UNRES_M_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 2 )
1125     add_test(NAME UNRES_M_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
1126     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
1127     add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1128     add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
1129     add_test(NAME UNRES_M_CHECKGRAD1_homology COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh Ts866_checkgrad_full 1 )
1130     add_test(NAME UNRES_M_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
1131     add_test(NAME UNRES_M_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
1132     add_test(NAME UNRES_M_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
1133     add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1l2y_micro 2 2 )
1134     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
1135 # no NH in src_MD-M code
1136 ##    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
1137     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
1138     add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
1139     add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
1140 #mutlichain
1141     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
1142     add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
1143     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
1144     add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
1145     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
1146 #    add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
1147 #    add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
1148 #    add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
1149     if(UNRES_DFA)
1150         FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh
1151         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1152         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE )
1153      add_test(NAME UNRES_CHECKGRAD1_dfa COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh checkgrad_dfa 1 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa)
1154      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 )
1155     endif()
1156   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
1157
1158   if(UNRES_MD_FF STREQUAL "NEWCORR")
1159 # no NH in src_MD-M code
1160     add_test(NAME UNRES_M_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 2 )
1161     add_test(NAME UNRES_M_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
1162     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
1163     add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1164     add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
1165     add_test(NAME UNRES_M_CHECKGRAD1_homology COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh Ts866_checkgrad_full 1 )
1166     add_test(NAME UNRES_M_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
1167     add_test(NAME UNRES_M_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
1168     add_test(NAME UNRES_M_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
1169     add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1l2y_micro 2 2 )
1170     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
1171 # no NH in src_MD-M code
1172 ##    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
1173     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
1174     add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
1175     add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
1176 #mutlichain
1177     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
1178     add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
1179     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
1180     add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
1181     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
1182 #    add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
1183 #    add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
1184 #    add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
1185
1186     if(UNRES_DFA)
1187         FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh
1188         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1189         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE )
1190      add_test(NAME UNRES_CHECKGRAD1_dfa COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh checkgrad_dfa 1 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa)
1191      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 )
1192     endif()
1193
1194   endif(UNRES_MD_FF STREQUAL "NEWCORR")
1195
1196 endif(NOT UNRES_WITH_MPI)
1197