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