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 endif(UNRES_CSA_FF STREQUAL "NEWCORR")
 833
 834
 835
 836 if(UNRES_MD_FF STREQUAL "NEWCORR")
 837
 838 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 839         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 840
 841 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
 842         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 843
 844 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_ENE_m.inp
 845         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 846
 847 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_MIN_CART.inp
 848         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 849
 850 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_micro.inp
 851         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 852
 853 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_MIN_INT.inp
 854         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 855
 856 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_MIN_REGULAR_INT.inp
 857         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 858
 859 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_B.inp
 860         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 861
 862 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_L.inp
 863         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 864
 865 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_NH.inp
 866         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 867
 868
 869 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 870         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 871
 872 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_remd.inp
 873         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 874
 875 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1ei0_min.inp
 876         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 877
 878 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
 879         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 880
 881 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
 882         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 883
 884 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
 885         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 886
 887 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-ber.inp
 888         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 889
 890 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-ene.inp
 891         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 892
 893 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-lang.inp
 894         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 895
 896 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-micro.inp
 897         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 898
 899 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-min.inp
 900         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 901
 902 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_unres_energy_check_mult.sh
 903         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 904         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 905 )
 906
 907 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
 908         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 909         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 910 )
 911
 912 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 913         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 914         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 915 )
 916
 917 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_plot.py
 918         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 919         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 920 )
 921
 922 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 923         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 924
 925 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_CHECKGRAD.inp
 926         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 927
 928 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-checkgrad.inp
 929         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 930
 931 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
 932       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*.pdb" )
 933
 934 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
 935       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*.sco" )
 936
 937 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/Ts866_checkgrad_full.inp
 938         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 939
 940
 941
 942 #=========================================
 943 #  test_prota_E0LL2Y.sh
 944 #=========================================
 945
 946 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 947 "#!/bin/sh
 948 export POT=GB
 949 export FGPROCS=$2
 950 export PREFIX=$1
 951 #-----------------------------------------------------------------------------
 952 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 953 #-----------------------------------------------------------------------------
 954 DD=${CMAKE_SOURCE_DIR}/PARAM
 955 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 956 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 957 export THETPARPDB=$DD/thetaml_ext.5parm
 958 export ROTPARPDB=$DD/scgauss_ext.parm
 959 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 960 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 961 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
 962 export ELEPAR=$DD/electr_631Gdp_ext.parm
 963 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 964 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 965 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 966 export SCPPAR=$DD/scp_ext.parm
 967 export PATTERN=$DD/patterns.cart
 968 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 969 #-----------------------------------------------------------------------------
 970 echo CTEST_FULL_OUTPUT
 971 $UNRES_BIN
 972 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
 973 ")
 974
 975 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 976   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 977      MESSAGE (STATUS "LAM MPI library detected")
 978      set (boot_lam "-boot")
 979   else()
 980      set (boot_lam "")
 981   endif()
 982
 983   if (UNRES_SRUN)
 984    set (np "-n")
 985    set (mpiexec "srun")
 986   elseif(UNRES_MPIRUN)
 987    set (np "-np")
 988    set (mpiexec "mpirun")
 989   else()
 990    set (np "-np")
 991    set (mpiexec "mpiexec")
 992   endif()
 993
 994
 995 #
 996 # File permissions workaround
 997 #
 998 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 999         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
1000         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1001 )
1002
1003 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
1004 "#!/bin/sh
1005 export POT=GB
1006 export FGPROCS=$2
1007 export PREFIX=$1
1008 #-----------------------------------------------------------------------------
1009 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
1010 #-----------------------------------------------------------------------------
1011 DD=${CMAKE_SOURCE_DIR}/PARAM
1012 export BONDPAR=$DD/bond_AM1_ext_dum.parm
1013 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1014 export THETPARPDB=$DD/thetaml_ext.5parm
1015 export ROTPARPDB=$DD/scgauss_ext.parm
1016 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
1017 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
1018 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
1019 export ELEPAR=$DD/electr_631Gdp_ext.parm
1020 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
1021 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1022 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
1023 export SCPPAR=$DD/scp_ext.parm
1024 export PATTERN=$DD/patterns.cart
1025 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
1026 #-----------------------------------------------------------------------------
1027 echo CTEST_FULL_OUTPUT
1028 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
1029 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
1030 ")
1031
1032 #
1033 # File permissions workaround
1034 #
1035 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
1036         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
1037         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1038 )
1039
1040
1041 endif(UNRES_MD_FF STREQUAL "NEWCORR")
1042
1043
1044
1045 # Add tests
1046
1047 if(NOT UNRES_WITH_MPI)
1048
1049   if(UNRES_MD_FF STREQUAL "GAB")
1050     add_test(NAME UNRES_M_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
1051   endif(UNRES_MD_FF STREQUAL "GAB")
1052
1053   if(UNRES_MD_FF STREQUAL "E0LL2Y")
1054     add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
1055     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1056     add_test(NAME UNRES_M_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
1057     add_test(NAME UNRES_M_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
1058     add_test(NAME UNRES_M_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
1059     add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
1060     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
1061 #no NH in MD-M
1062 #    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
1063     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
1064     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ene 1 )
1065     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-checkgrad 1 )
1066     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-min 1 )
1067     add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-micro 1 )
1068     add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ber 1 )
1069     add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-lang 1 )
1070   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
1071
1072 else(NOT UNRES_WITH_MPI)
1073
1074   if(UNRES_CSA_FF STREQUAL "4P")
1075     add_test(NAME UNRES_CSA_global COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_4P )
1076     add_test(NAME UNRES_CSA_local COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_local_4P )
1077   endif(UNRES_CSA_FF STREQUAL "4P")
1078
1079   if(UNRES_CSA_FF STREQUAL "E0LL2Y")
1080 #    add_test(NAME UNRES_CSA_global_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa )
1081 #    add_test(NAME UNRES_CSA_local_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa_local )
1082   endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
1083
1084   if(UNRES_MD_FF STREQUAL "GAB")
1085     add_test(NAME UNRES_M_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
1086   endif(UNRES_MD_FF STREQUAL "GAB")
1087
1088   if(UNRES_MD_FF STREQUAL "E0LL2Y")
1089 # no NH in src_MD-M code
1090     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 )
1091     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 )
1092     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
1093     add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1094     add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
1095     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 )
1096     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 )
1097     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 )
1098     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 )
1099     add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1l2y_micro 2 2 )
1100     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
1101 # no NH in src_MD-M code
1102 ##    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
1103     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
1104     add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
1105     add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
1106 #mutlichain
1107     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
1108     add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
1109     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
1110     add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
1111     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
1112 #    add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
1113 #    add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
1114 #    add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
1115     if(UNRES_DFA)
1116         FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh
1117         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1118         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE )
1119      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)
1120      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 )
1121     endif()
1122   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
1123
1124   if(UNRES_MD_FF STREQUAL "NEWCORR")
1125 # no NH in src_MD-M code
1126     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 )
1127     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 )
1128     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
1129     add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1130     add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
1131     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 )
1132     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 )
1133     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 )
1134     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 )
1135     add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1l2y_micro 2 2 )
1136     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
1137 # no NH in src_MD-M code
1138 ##    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
1139     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
1140     add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
1141     add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
1142 #mutlichain
1143     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
1144     add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
1145     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
1146     add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
1147     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
1148 #    add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
1149 #    add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
1150 #    add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
1151   endif(UNRES_MD_FF STREQUAL "NEWCORR")
1152
1153 endif(NOT UNRES_WITH_MPI)
1154