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