source/unres/src-HCD-5D/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          cartprint.f
  18          chainbuild.F
  19          check_bond.f
  20          checkder_p.F
  21          check_sc_distr.f
  22          compare_s1.F
  23          contact.f
  24          convert.f
  25          cored.f
  26          csa.f
  27          dihed_cons.F
  28          diff12.f
  29          distfit.f
  30          djacob.f
  31          econstr_local.F
  32          eigen.f
  33          elecont.f
  34          energy_split-sep.F
  35          entmcm.F
  36          fitsq.f
  37          gauss.f
  38          gen_rand_conf.F
  39          geomout.F
  40          gnmr1.f
  41          indexx.f
  42          initialize_p.F
  43          intcartderiv.F
  44          intcor.f
  45          int_to_cart.f
  46          kinetic_lesyng.F
  47          lagrangian_lesyng.F
  48          local_move.f
  49          map.F
  50          matmult.f
  51          mc.F
  52          mcm.F
  53          MD_A-MTS.F
  54          minimize_p.F
  55          minim_jlee.F
  56          minim_mcmf.F
  57          misc.f
  58          moments.F
  59          MP.F
  60          MREMD.F
  61          muca_md.F
  62          newconf.f
  63          parmread.F
  64          permut.F
  65          pinorm.f
  66          printmat.f
  67          prng_32.F
  68          q_measure.F
  69          ran.f
  70          randgens.f
  71          rattle.F
  72          readpdb-mult.F
  73          readrtns_CSA.F
  74          refsys.f
  75          regularize.F
  76          rescode.f
  77          rmdd.f
  78          rmsd.F
  79          sc_move.F
  80          shift.F
  81          sort.f
  82          stochfric.F
  83          sumsld.f
  84          surfatom.f
  85          thread.F
  86          timing.F
  87          together.F
  88          unres.F
  89          ssMD.F
  90          mygauss.f
  91          econstr_qlike.F
  92          econstrq-PMF.F
  93          rmscalc.F
  94          chain_symmetry.F
  95          seq2chains.f
  96          iperm.f
  97          PMFprocess.F
  98          cart2intgrad.F
  99          inform.f iounit.f keys.f linmin.f math.f
 100          minima.f scales.f output.f lbfgs.F
 101          search.f optsave_dum.f
 102          fdisy.f fdiag.f machpd.f kinetic_CASC.F
 103          contact_cp.F
 104          make_xx_list.F
 105          int_from_cart.F
 106 )
 107
 108 set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
 109
 110 set(UNRES_MDM_PP_SRC
 111         bank.F
 112         chainbuild.F
 113         checkder_p.F
 114         compare_s1.F
 115         cored.f
 116         csa.f
 117         dihed_cons.F
 118         diff12.f
 119         econstr_local.F
 120         energy_p_new.F
 121         energy_p_new_barrier.F
 122         energy_p_new-sep_barrier.F
 123         energy_split-sep.F
 124         entmcm.F
 125         gen_rand_conf.F
 126         geomout.F
 127         gradient_p.F
 128         intcor.f
 129         initialize_p.F
 130         intcartderiv.F
 131         lagrangian_lesyng.F
 132         matmult.f
 133         mc.F
 134         mcm.F
 135         MD_A-MTS.F
 136         minimize_p.F
 137         minim_jlee.F
 138         minim_mcmf.F
 139         MP.F
 140         MREMD.F
 141         newconf.f
 142         parmread.F
 143         permut.F
 144         prng_32.F
 145         q_measure1.F
 146         q_measure3.F
 147         q_measure.F
 148         ran.f
 149         rattle.F
 150         readpdb-mult.F
 151         readrtns_CSA.F
 152         regularize.F
 153         rmdd.f
 154         rmsd.F
 155         sc_move.F
 156         shift.F
 157         stochfric.F
 158         sumsld.f
 159         thread.F
 160         timing.F
 161         together.F
 162         unres.F
 163         ssMD.F
 164         econstr_qlike.F
 165         econstrq-PMF.F
 166         rmscalc.F
 167         chain_symmetry.F
 168         PMFprocess.F
 169         cart2intgrad.F
 170         lbfgs.F
 171         kinetic_CASC.F
 172         kinetic_lesyng.F
 173         map.F
 174         moments.F
 175         muca_md.F
 176         contact_cp.F
 177         make_xx_list.F
 178         int_from_cart.F
 179 )
 180
 181 if(UNRES_DFA)
 182  set(UNRES_MDM_SRC0 ${UNRES_MDM_SRC0} dfa.F )
 183  set(UNRES_MDM_PP_SRC ${UNRES_MDM_PP_SRC} dfa.F )
 184 endif(UNRES_DFA)
 185
 186
 187 #================================================
 188 # Set compiler flags for different sourcefiles
 189 #================================================
 190 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 191   set(FFLAGS0 "-ip -w -mcmodel=medium -shared-intel" )
 192 #  set(FFLAGS1 "-w -g -d2 -CA -CB" )
 193 #  set(FFLAGS2 "-w -g -00 ")
 194   set(FFLAGS3 "-w -ipo -mcmodel=medium -shared-intel" )
 195 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 196   set(FFLAGS0 "-std=legacy -I. -mcmodel=medium" )
 197 #  set(FFLAGS1 "-std=legacy -g -I. " )
 198 #  set(FFLAGS2 "-std=legacy -I. ")
 199   set(FFLAGS3 "-std=legacy -I. -mcmodel=medium" )
 200 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
 201   set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. " )
 202   set(FFLAGS3 "-mcmodel=medium -Mlarge_arrays -I. " )
 203 elseif (Fortran_COMPILER_NAME STREQUAL "ftn")
 204   set(FFLAGS0 "-ip -w -mcmodel=medium -shared-intel" )
 205   set(FFLAGS3 "-ip -w -mcmodel=medium -shared-intel" )
 206 else ()
 207   set(FFLAGS0 "-I. -mcmodel=medium" )
 208   set(FFLAGS3 "-I. -mcmodel=medium" )
 209 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 210
 211
 212 # Add MPI compiler flags
 213 if(UNRES_WITH_MPI)
 214  if (NOT MPI_Fortran_INCLUDE_PATH STREQUAL "")
 215   set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
 216 #  set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
 217 #  set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
 218   set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
 219  endif ()
 220 endif(UNRES_WITH_MPI)
 221
 222 set_property(SOURCE ${UNRES_MDM_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
 223 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
 224 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
 225 set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
 226
 227 #=========================================
 228 # Settings for GAB force field
 229 #=========================================
 230 if(UNRES_MD_FF STREQUAL "GAB" )
 231   # set preprocesor flags
 232   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY" )
 233
 234 #=========================================
 235 #  Settings for E0LL2Y force field
 236 #=========================================
 237 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
 238   # set preprocesor flags
 239   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DFOURBODY" )
 240 elseif(UNRES_MD_FF STREQUAL "4P")
 241   set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB -DFOURBODY" )
 242 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
 243   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" )
 244 endif(UNRES_MD_FF STREQUAL "GAB")
 245
 246 if(UNRES_DFA)
 247  set(CPPFLAGS "${CPPFLAGS} -DDFA")
 248 endif(UNRES_DFA)
 249
 250 if(UNRES_5D)
 251  set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG -DLBFGS" )
 252 endif()
 253
 254 #=========================================
 255 # System specific flags
 256 #=========================================
 257 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 258   set(CPPFLAGS "${CPPFLAGS} -DLINUX")
 259 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 260
 261
 262 #=========================================
 263 # Compiler specific flags
 264 #=========================================
 265
 266 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 267   # Add ifort preprocessor flags
 268   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 269 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 270   # Add new gfortran flags
 271   set(CPPFLAGS "${CPPFLAGS} -DG77")
 272 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 273   # Add old gfortran flags
 274   set(CPPFLAGS "${CPPFLAGS} -DG77")
 275 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
 276   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 277   FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 278   list(APPEND UNRES_MDM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
 279 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 280
 281
 282 #=========================================
 283 # Add MPI preprocessor flags
 284 #=========================================
 285 if (UNRES_WITH_MPI)
 286   set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
 287 endif(UNRES_WITH_MPI)
 288
 289
 290 #=========================================
 291 # add 64-bit specific preprocessor flags
 292 #=========================================
 293 if (architektura STREQUAL "64")
 294   set(CPPFLAGS "${CPPFLAGS} -DAMD64")
 295 endif (architektura STREQUAL "64")
 296
 297
 298
 299 # Apply preprocesor flags to *.F files
 300 set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
 301
 302 # Apply preprocesor flags to proc_proc.c
 303 #set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" )
 304
 305
 306 #========================================
 307 #  Setting binary name
 308 #========================================
 309
 310 set(DFA "")
 311 set(HCD-5D "")
 312 if(UNRES_DFA)
 313  set(DFA "_DFA")
 314 endif()
 315 if(UNRES_5D)
 316  set(HCD-5D "_HCD-5D")
 317 endif()
 318
 319 if(UNRES_WITH_MPI)
 320   # binary with mpi
 321   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
 322 else(UNRES_WITH_MPI)
 323   # binary without mpi
 324   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
 325 endif(UNRES_WITH_MPI)
 326
 327 #=========================================
 328 # cinfo.f workaround for cmake
 329 #=========================================
 330 # get the current date
 331 TODAY(DATE)
 332 # generate cinfo.f
 333 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
 334 FILE(WRITE ${CINFO}
 335 "C CMake generated file
 336        subroutine cinfo
 337        include 'COMMON.IOUNITS'
 338        write(iout,*)'++++ Compile info ++++'
 339        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
 340 ")
 341
 342 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
 343 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
 344 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
 345 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
 346 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
 347 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
 348 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
 349
 350 FILE(APPEND ${CINFO}
 351 "       write(iout,*)'++++ End of compile info ++++'
 352        return
 353        end ")
 354
 355
 356 # add include path
 357 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
 358
 359 #=========================================
 360 # Set full unres MD-M sources
 361 #=========================================
 362 set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
 363
 364 #=========================================
 365 # Build the binary
 366 #=========================================
 367 add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
 368 set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 369 set_property(TARGET UNRES_BIN-MD-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 370 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
 371
 372 #=========================================
 373 # Link libraries
 374 #=========================================
 375 # link MPI library (libmpich.a)
 376 if(UNRES_WITH_MPI)
 377   target_link_libraries( UNRES_BIN-MD-M ${MPI_Fortran_LIBRARIES} )
 378 endif(UNRES_WITH_MPI)
 379 # link libxdrf.a
 380 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
 381 target_link_libraries( UNRES_BIN-MD-M xdrf )
 382
 383 #=========================================
 384 # Install Path
 385 #=========================================
 386 install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
 387
 388 #=========================================
 389 # TESTS
 390 #=========================================
 391
 392 #=========================================
 393 # Generate data test files
 394 #=========================================
 395 #  test_single_ala.sh
 396 #=========================================
 397
 398 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 399 "#!/bin/sh
 400 export POT=GB
 401 export PREFIX=ala10
 402 #-----------------------------------------------------------------------------
 403 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 404 #-----------------------------------------------------------------------------
 405 DD=${CMAKE_SOURCE_DIR}/PARAM
 406 export BONDPAR=$DD/bond.parm
 407 export THETPAR=$DD/thetaml.5parm
 408 export ROTPAR=$DD/scgauss.parm
 409 export TORPAR=$DD/torsion_631Gdp.parm
 410 export TORDPAR=$DD/torsion_double_631Gdp.parm
 411 export ELEPAR=$DD/electr_631Gdp.parm
 412 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
 413 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 414 export SCPPAR=$DD/scp.parm
 415 export SCCORPAR=$DD/sccor_pdb_shelly.dat
 416 export PATTERN=$DD/patterns.cart
 417 #-----------------------------------------------------------------------------
 418 $UNRES_BIN
 419 ")
 420
 421 #
 422 # File permissions workaround
 423 #
 424 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 425         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 426         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 427 )
 428
 429
 430
 431 #=========================================
 432 #  ala10.inp
 433 #=========================================
 434
 435 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
 436 "ala10 unblocked
 437 SEED=-1111333 MD ONE_LETTER rescale_mode=2
 438 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
 439 reset_moment=1000 reset_vel=1000
 440 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
 441 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
 442 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
 443 WVDWPP=0.11371 WHPB=1.00000                                                    &
 444 CUTOFF=7.00000 WCORR4=0.00000
 445 12
 446 XAAAAAAAAAAX
 447  0
 448  0
 449    90.0000   90.0000   90.0000  90.000   90.000   90.000   90.000   90.000
 450    90.0000   90.0000
 451   180.0000  180.0000  180.0000 180.000  180.000  180.000  180.000  180.000
 452   180.0000
 453   110.0000  110.0000  110.0000 100.000  110.000  100.000  110.000  110.000
 454   110.0000  110.0000
 455  -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
 456  -120.0000 -120.0000
 457 ")
 458
 459 if(UNRES_CSA_FF STREQUAL "4P")
 460
 461 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_4P.inp
 462         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 463
 464 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.inp
 465         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 466
 467 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.CSA.native.int
 468         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 469
 470
 471 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
 472         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 473         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 474 )
 475
 476
 477 #=========================================
 478 #  test_csa_4P.sh
 479 #=========================================
 480
 481 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
 482 "#!/bin/sh
 483 export POT=GB
 484 export FGPROCS=1
 485 export PREFIX=$1
 486 #-----------------------------------------------------------------------------
 487 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 488 #-----------------------------------------------------------------------------
 489 DD=${CMAKE_SOURCE_DIR}/PARAM
 490 export BONDPAR=$DD/bond.parm
 491 export THETPAR=$DD/thetaml.5parm
 492 export ROTPAR=$DD/scgauss.parm
 493 export TORPAR=$DD/torsion_631Gdp.parm
 494 export TORDPAR=$DD/torsion_double_631Gdp.parm
 495 export ELEPAR=$DD/electr_631Gdp.parm
 496 export SIDEPAR=$DD/sc_GB_opt.4P5_iter33_3r
 497 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 498 #export SCCORPAR=$DD/rotcorr_AM1.parm
 499 export SCCORPAR=$DD/sccor_am1_pawel.dat
 500 export SCPPAR=$DD/scp.parm
 501 export PATTERN=$DD/patterns.cart
 502 export PRINT_PARM=NO
 503 #-----------------------------------------------------------------------------
 504 echo CTEST_FULL_OUTPUT
 505 $UNRES_BIN
 506 ./csa_energy_check.sh $1
 507 ")
 508
 509 #
 510 # File permissions workaround
 511 #
 512 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
 513         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 514         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 515 )
 516 endif(UNRES_CSA_FF STREQUAL "4P")
 517
 518 if(UNRES_CSA_FF STREQUAL "E0LL2Y")
 519
 520 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa.inp
 521         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 522
 523 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.inp
 524         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 525
 526 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
 527         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 528
 529
 530 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
 531         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 532         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 533 )
 534
 535
 536 #=========================================
 537 #  test_csa_E0LL2Y.sh
 538 #=========================================
 539
 540 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
 541 "#!/bin/sh
 542 export POT=GB
 543 export FGPROCS=1
 544 export PREFIX=$1
 545 #-----------------------------------------------------------------------------
 546 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 547 #-----------------------------------------------------------------------------
 548 DD=${CMAKE_SOURCE_DIR}/PARAM
 549 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 550 export THETPAR=$DD/theta_abinitio_old_ext.parm
 551 export THETPARPDB=$DD/thetaml_ext.5parm
 552 export ROTPARPDB=$DD/scgauss_ext.parm
 553 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 554 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 555 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 556 export ELEPAR=$DD/electr_631Gdp_ext.parm
 557 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 558 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 559 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 560 export SCPPAR=$DD/scp_ext.parm
 561 export PATTERN=$DD/patterns.cart
 562 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 563 export PRINT_PARM=NO
 564 #-----------------------------------------------------------------------------
 565 echo CTEST_FULL_OUTPUT
 566 $UNRES_BIN |grep -v GenSide
 567 ./csa_energy_check.sh $1
 568 ")
 569
 570 #
 571 # File permissions workaround
 572 #
 573 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
 574         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 575         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 576 )
 577 endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
 578
 579
 580
 581 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 582
 583 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 584         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 585
 586 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
 587         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 588
 589 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE_m.inp
 590         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 591
 592 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
 593         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 594
 595 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
 596         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 597
 598 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
 599         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 600
 601 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
 602         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 603
 604 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
 605         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 606
 607 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
 608         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 609
 610 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
 611         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 612
 613
 614 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 615         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 616
 617 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
 618         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 619
 620 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
 621         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 622
 623 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
 624         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 625
 626 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
 627         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 628
 629 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
 630         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 631
 632 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ber.inp
 633         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 634
 635 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ene.inp
 636         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 637
 638 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-lang.inp
 639         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 640
 641 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-micro.inp
 642         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 643
 644 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-min.inp
 645         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 646
 647 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
 648         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 649         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 650 )
 651
 652 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
 653         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 654         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 655 )
 656
 657 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 658         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 659         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 660 )
 661
 662 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_plot.py
 663         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 664         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 665 )
 666
 667 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 668         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 669
 670 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
 671         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 672
 673 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-checkgrad.inp
 674         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 675
 676 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
 677       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
 678
 679
 680 #=========================================
 681 #  test_prota_E0LL2Y.sh
 682 #=========================================
 683
 684 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 685 "#!/bin/sh
 686 export POT=GB
 687 export FGPROCS=$2
 688 export PREFIX=$1
 689 #-----------------------------------------------------------------------------
 690 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 691 #-----------------------------------------------------------------------------
 692 DD=${CMAKE_SOURCE_DIR}/PARAM
 693 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 694 export THETPAR=$DD/theta_abinitio_old_ext.parm
 695 export THETPARPDB=$DD/thetaml_ext.5parm
 696 export ROTPARPDB=$DD/scgauss_ext.parm
 697 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 698 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 699 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 700 export ELEPAR=$DD/electr_631Gdp_ext.parm
 701 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 702 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 703 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 704 export SCPPAR=$DD/scp_ext.parm
 705 export PATTERN=$DD/patterns.cart
 706 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 707 #-----------------------------------------------------------------------------
 708 echo CTEST_FULL_OUTPUT
 709 $UNRES_BIN
 710 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
 711 ")
 712
 713 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 714   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 715      MESSAGE (STATUS "LAM MPI library detected")
 716      set (boot_lam "-boot")
 717   else()
 718      set (boot_lam "")
 719   endif()
 720
 721   if (UNRES_SRUN)
 722    set (np "-n")
 723    set (mpiexec "srun")
 724   elseif(UNRES_MPIRUN)
 725    set (np "-np")
 726    set (mpiexec "mpirun")
 727   else()
 728    set (np "-np")
 729    set (mpiexec "mpiexec")
 730   endif()
 731
 732
 733 #
 734 # File permissions workaround
 735 #
 736 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 737         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 738         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 739 )
 740
 741 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 742 "#!/bin/sh
 743 export POT=GB
 744 export FGPROCS=$2
 745 export PREFIX=$1
 746 #-----------------------------------------------------------------------------
 747 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 748 #-----------------------------------------------------------------------------
 749 DD=${CMAKE_SOURCE_DIR}/PARAM
 750 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 751 export THETPAR=$DD/theta_abinitio_old_ext.parm
 752 export THETPARPDB=$DD/thetaml_ext.5parm
 753 export ROTPARPDB=$DD/scgauss_ext.parm
 754 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 755 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 756 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 757 export ELEPAR=$DD/electr_631Gdp_ext.parm
 758 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 759 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 760 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 761 export SCPPAR=$DD/scp_ext.parm
 762 export PATTERN=$DD/patterns.cart
 763 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 764 #-----------------------------------------------------------------------------
 765 echo CTEST_FULL_OUTPUT
 766 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
 767 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
 768 ")
 769
 770 #
 771 # File permissions workaround
 772 #
 773 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 774         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 775         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 776 )
 777
 778 if(UNRES_DFA)
 779 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
 780         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 781
 782 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 783         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
 784
 785 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 786         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
 787
 788
 789 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
 790         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
 791         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 792 )
 793
 794 endif()
 795
 796
 797 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 798
 799
 800 if(UNRES_CSA_FF STREQUAL "NEWCORR")
 801
 802 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_csa.inp
 803         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 804
 805 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_csa_local.inp
 806         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 807
 808 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
 809         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 810
 811
 812 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/csa_energy_check.sh
 813         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 814         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 815 )
 816
 817
 818 #=========================================
 819 #  test_csa_E0LL2Y.sh
 820 #=========================================
 821
 822 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
 823 "#!/bin/sh
 824 export POT=GB
 825 export FGPROCS=1
 826 export PREFIX=$1
 827 #-----------------------------------------------------------------------------
 828 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 829 #-----------------------------------------------------------------------------
 830 DD=${CMAKE_SOURCE_DIR}/PARAM
 831 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 832 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 833 export THETPARPDB=$DD/thetaml_ext.5parm
 834 export ROTPARPDB=$DD/scgauss_ext.parm
 835 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 836 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 837 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
 838 export ELEPAR=$DD/electr_631Gdp_ext.parm
 839 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 840 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 841 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 842 export SCPPAR=$DD/scp_ext.parm
 843 export PATTERN=$DD/patterns.cart
 844 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 845 export PRINT_PARM=NO
 846 #-----------------------------------------------------------------------------
 847 echo CTEST_FULL_OUTPUT
 848 $UNRES_BIN |grep -v GenSide
 849 ./csa_energy_check.sh $1
 850 ")
 851
 852 #
 853 # File permissions workaround
 854 #
 855 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
 856         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 857         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 858 )
 859
 860
 861
 862
 863 endif(UNRES_CSA_FF STREQUAL "NEWCORR")
 864
 865
 866
 867 if(UNRES_MD_FF STREQUAL "NEWCORR")
 868
 869 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 870         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 871
 872 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
 873         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 874
 875 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_ENE_m.inp
 876         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 877
 878 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_MIN_CART.inp
 879         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 880
 881 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_micro.inp
 882         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 883
 884 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_MIN_INT.inp
 885         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 886
 887 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_MIN_REGULAR_INT.inp
 888         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 889
 890 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_B.inp
 891         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 892
 893 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_L.inp
 894         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 895
 896 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_NH.inp
 897         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 898
 899
 900 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 901         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 902
 903 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_remd.inp
 904         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 905
 906 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1ei0_min.inp
 907         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 908
 909 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
 910         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 911
 912 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
 913         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 914
 915 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
 916         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 917
 918 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-ber.inp
 919         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 920
 921 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-ene.inp
 922         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 923
 924 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-lang.inp
 925         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 926
 927 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-micro.inp
 928         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 929
 930 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-min.inp
 931         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 932
 933 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_unres_energy_check_mult.sh
 934         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 935         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 936 )
 937
 938 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
 939         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 940         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 941 )
 942
 943 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 944         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 945         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 946 )
 947
 948 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_plot.py
 949         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 950         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 951 )
 952
 953 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 954         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 955
 956 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_CHECKGRAD.inp
 957         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 958
 959 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-checkgrad.inp
 960         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 961
 962 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
 963       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*.pdb" )
 964
 965 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
 966       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*.sco" )
 967
 968 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/Ts866_checkgrad_full.inp
 969         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 970
 971
 972
 973 #=========================================
 974 #  test_prota_E0LL2Y.sh
 975 #=========================================
 976
 977 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 978 "#!/bin/sh
 979 export POT=GB
 980 export FGPROCS=$2
 981 export PREFIX=$1
 982 #-----------------------------------------------------------------------------
 983 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 984 #-----------------------------------------------------------------------------
 985 DD=${CMAKE_SOURCE_DIR}/PARAM
 986 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 987 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 988 export THETPARPDB=$DD/thetaml_ext.5parm
 989 export ROTPARPDB=$DD/scgauss_ext.parm
 990 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 991 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 992 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
 993 export ELEPAR=$DD/electr_631Gdp_ext.parm
 994 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 995 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 996 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 997 export SCPPAR=$DD/scp_ext.parm
 998 export PATTERN=$DD/patterns.cart
 999 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
1000 #-----------------------------------------------------------------------------
1001 echo CTEST_FULL_OUTPUT
1002 $UNRES_BIN
1003 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
1004 ")
1005
1006 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
1007   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
1008      MESSAGE (STATUS "LAM MPI library detected")
1009      set (boot_lam "-boot")
1010   else()
1011      set (boot_lam "")
1012   endif()
1013
1014   if (UNRES_SRUN)
1015    set (np "-n")
1016    set (mpiexec "srun")
1017   elseif(UNRES_MPIRUN)
1018    set (np "-np")
1019    set (mpiexec "mpirun")
1020   else()
1021    set (np "-np")
1022    set (mpiexec "mpiexec")
1023   endif()
1024
1025
1026 #
1027 # File permissions workaround
1028 #
1029 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
1030         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
1031         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1032 )
1033
1034 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
1035 "#!/bin/sh
1036 export POT=GB
1037 export FGPROCS=$2
1038 export PREFIX=$1
1039 #-----------------------------------------------------------------------------
1040 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
1041 #-----------------------------------------------------------------------------
1042 DD=${CMAKE_SOURCE_DIR}/PARAM
1043 export BONDPAR=$DD/bond_AM1_ext_dum.parm
1044 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1045 export THETPARPDB=$DD/thetaml_ext.5parm
1046 export ROTPARPDB=$DD/scgauss_ext.parm
1047 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
1048 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
1049 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
1050 export ELEPAR=$DD/electr_631Gdp_ext.parm
1051 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
1052 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1053 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
1054 export SCPPAR=$DD/scp_ext.parm
1055 export PATTERN=$DD/patterns.cart
1056 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
1057 #-----------------------------------------------------------------------------
1058 echo CTEST_FULL_OUTPUT
1059 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
1060 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
1061 ")
1062
1063 #
1064 # File permissions workaround
1065 #
1066 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
1067         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
1068         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1069 )
1070
1071 if(UNRES_DFA)
1072
1073 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1074         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.sco" )
1075
1076 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1077         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.pdb" )
1078
1079 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1080         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.dat" )
1081
1082 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
1083         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
1084
1085 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
1086         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
1087
1088 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
1089         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1090         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1091 )
1092
1093 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/
1094         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*" )
1095
1096 endif(UNRES_DFA)
1097 endif(UNRES_MD_FF STREQUAL "NEWCORR")
1098
1099
1100
1101 # Add tests
1102
1103 if(NOT UNRES_WITH_MPI)
1104
1105   if(UNRES_MD_FF STREQUAL "GAB")
1106     add_test(NAME UNRES_M_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
1107   endif(UNRES_MD_FF STREQUAL "GAB")
1108
1109   if(UNRES_MD_FF STREQUAL "E0LL2Y")
1110     add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
1111     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1112     add_test(NAME UNRES_M_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
1113     add_test(NAME UNRES_M_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
1114     add_test(NAME UNRES_M_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
1115     add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
1116     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
1117 #no NH in MD-M
1118 #    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
1119     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
1120     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ene 1 )
1121     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-checkgrad 1 )
1122     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-min 1 )
1123     add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-micro 1 )
1124     add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ber 1 )
1125     add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-lang 1 )
1126   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
1127
1128 else(NOT UNRES_WITH_MPI)
1129
1130   if(UNRES_CSA_FF STREQUAL "4P")
1131     add_test(NAME UNRES_CSA_global COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_4P )
1132     add_test(NAME UNRES_CSA_local COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_local_4P )
1133   endif(UNRES_CSA_FF STREQUAL "4P")
1134
1135   if(UNRES_CSA_FF STREQUAL "E0LL2Y")
1136 #    add_test(NAME UNRES_CSA_global_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa )
1137 #    add_test(NAME UNRES_CSA_local_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa_local )
1138   endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
1139
1140   if(UNRES_MD_FF STREQUAL "GAB")
1141     add_test(NAME UNRES_M_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
1142   endif(UNRES_MD_FF STREQUAL "GAB")
1143
1144   if(UNRES_MD_FF STREQUAL "E0LL2Y")
1145 # no NH in src_MD-M code
1146     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 )
1147     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 )
1148     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
1149     add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1150     add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
1151     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 )
1152     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 )
1153     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 )
1154     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 )
1155     add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1l2y_micro 2 2 )
1156     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
1157 # no NH in src_MD-M code
1158 ##    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
1159     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
1160     add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
1161     add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
1162 #mutlichain
1163     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
1164     add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
1165     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
1166     add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
1167     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
1168 #    add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
1169 #    add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
1170 #    add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
1171     if(UNRES_DFA)
1172         FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh
1173         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1174         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE )
1175      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)
1176      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 )
1177     endif()
1178   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
1179
1180   if(UNRES_MD_FF STREQUAL "NEWCORR")
1181 # no NH in src_MD-M code
1182     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 )
1183     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 )
1184     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
1185     add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1186     add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
1187     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 )
1188     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 )
1189     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 )
1190     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 )
1191     add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1l2y_micro 2 2 )
1192     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
1193 # no NH in src_MD-M code
1194 ##    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
1195     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
1196     add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
1197     add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
1198 #mutlichain
1199     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
1200     add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
1201     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
1202     add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
1203     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
1204 #    add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
1205 #    add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
1206 #    add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
1207
1208     if(UNRES_DFA)
1209         FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh
1210         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1211         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE )
1212      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)
1213      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 )
1214     endif()
1215
1216   endif(UNRES_MD_FF STREQUAL "NEWCORR")
1217
1218 endif(NOT UNRES_WITH_MPI)
1219