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
 169 #================================================
 170 # Set compiler flags for different sourcefiles
 171 #================================================
 172 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 173   set(FFLAGS0 "-ip -w -mcmodel=medium -shared-intel" )
 174 #  set(FFLAGS1 "-w -g -d2 -CA -CB" )
 175 #  set(FFLAGS2 "-w -g -00 ")
 176   set(FFLAGS3 "-w -ipo -mcmodel=medium -shared-intel" )
 177 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 178   set(FFLAGS0 "-std=legacy -I. -mcmodel=medium" )
 179 #  set(FFLAGS1 "-std=legacy -g -I. " )
 180 #  set(FFLAGS2 "-std=legacy -I. ")
 181   set(FFLAGS3 "-std=legacy -I. -mcmodel=medium" )
 182 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
 183   set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. " )
 184   set(FFLAGS3 "-mcmodel=medium -Mlarge_arrays -I. " )
 185 else ()
 186   set(FFLAGS0 "-I. -mcmodel=medium" )
 187   set(FFLAGS3 "-I. -mcmodel=medium" )
 188 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 189
 190
 191 # Add MPI compiler flags
 192 if(UNRES_WITH_MPI)
 193   set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
 194 #  set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
 195 #  set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
 196   set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
 197 endif(UNRES_WITH_MPI)
 198
 199 set_property(SOURCE ${UNRES_MDM_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
 200 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
 201 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
 202 set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
 203
 204 #=========================================
 205 # Settings for GAB force field
 206 #=========================================
 207 if(UNRES_MD_FF STREQUAL "GAB" )
 208   # set preprocesor flags
 209   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
 210
 211 #=========================================
 212 #  Settings for E0LL2Y force field
 213 #=========================================
 214 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
 215   # set preprocesor flags
 216   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
 217 elseif(UNRES_MD_FF STREQUAL "4P")
 218   set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 219 endif(UNRES_MD_FF STREQUAL "GAB")
 220
 221
 222 #=========================================
 223 # System specific flags
 224 #=========================================
 225 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 226   set(CPPFLAGS "${CPPFLAGS} -DLINUX")
 227 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 228
 229
 230 #=========================================
 231 # Compiler specific flags
 232 #=========================================
 233
 234 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 235   # Add ifort preprocessor flags
 236   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 237 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 238   # Add new gfortran flags
 239   set(CPPFLAGS "${CPPFLAGS} -DG77")
 240 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 241   # Add old gfortran flags
 242   set(CPPFLAGS "${CPPFLAGS} -DG77")
 243 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
 244   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 245   FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 246   list(APPEND UNRES_MDM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
 247 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 248
 249
 250 #=========================================
 251 # Add MPI preprocessor flags
 252 #=========================================
 253 if (UNRES_WITH_MPI)
 254   set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
 255 endif(UNRES_WITH_MPI)
 256
 257
 258 #=========================================
 259 # add 64-bit specific preprocessor flags
 260 #=========================================
 261 if (architektura STREQUAL "64")
 262   set(CPPFLAGS "${CPPFLAGS} -DAMD64")
 263 endif (architektura STREQUAL "64")
 264
 265
 266
 267 # Apply preprocesor flags to *.F files
 268 set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
 269
 270 # Apply preprocesor flags to proc_proc.c
 271 #set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" )
 272
 273
 274 #========================================
 275 #  Setting binary name
 276 #========================================
 277 if(UNRES_WITH_MPI)
 278   # binary with mpi
 279   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 280 else(UNRES_WITH_MPI)
 281   # binary without mpi
 282   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
 283 endif(UNRES_WITH_MPI)
 284
 285 #=========================================
 286 # cinfo.f workaround for cmake
 287 #=========================================
 288 # get the current date
 289 TODAY(DATE)
 290 # generate cinfo.f
 291 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
 292 FILE(WRITE ${CINFO}
 293 "C CMake generated file
 294        subroutine cinfo
 295        include 'COMMON.IOUNITS'
 296        write(iout,*)'++++ Compile info ++++'
 297        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
 298 ")
 299
 300 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
 301 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
 302 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
 303 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
 304 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
 305 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
 306 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
 307
 308 FILE(APPEND ${CINFO}
 309 "       write(iout,*)'++++ End of compile info ++++'
 310        return
 311        end ")
 312
 313
 314 # add include path
 315 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
 316
 317 #=========================================
 318 # Set full unres MD-M sources
 319 #=========================================
 320 set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
 321
 322 #=========================================
 323 # Build the binary
 324 #=========================================
 325 add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
 326 set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 327 set_property(TARGET UNRES_BIN-MD-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 328 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
 329
 330 #=========================================
 331 # Link libraries
 332 #=========================================
 333 # link MPI library (libmpich.a)
 334 if(UNRES_WITH_MPI)
 335   target_link_libraries( UNRES_BIN-MD-M ${MPI_Fortran_LIBRARIES} )
 336 endif(UNRES_WITH_MPI)
 337 # link libxdrf.a
 338 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
 339 target_link_libraries( UNRES_BIN-MD-M xdrf )
 340
 341 #=========================================
 342 # Install Path
 343 #=========================================
 344 install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
 345
 346 #=========================================
 347 # TESTS
 348 #=========================================
 349
 350 #=========================================
 351 # Generate data test files
 352 #=========================================
 353 #  test_single_ala.sh
 354 #=========================================
 355
 356 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 357 "#!/bin/sh
 358 export POT=GB
 359 export PREFIX=ala10
 360 #-----------------------------------------------------------------------------
 361 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 362 #-----------------------------------------------------------------------------
 363 DD=${CMAKE_SOURCE_DIR}/PARAM
 364 export BONDPAR=$DD/bond.parm
 365 export THETPAR=$DD/thetaml.5parm
 366 export ROTPAR=$DD/scgauss.parm
 367 export TORPAR=$DD/torsion_631Gdp.parm
 368 export TORDPAR=$DD/torsion_double_631Gdp.parm
 369 export ELEPAR=$DD/electr_631Gdp.parm
 370 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
 371 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 372 export SCPPAR=$DD/scp.parm
 373 export SCCORPAR=$DD/sccor_pdb_shelly.dat
 374 export PATTERN=$DD/patterns.cart
 375 #-----------------------------------------------------------------------------
 376 $UNRES_BIN
 377 ")
 378
 379 #
 380 # File permissions workaround
 381 #
 382 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 383         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 384         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 385 )
 386
 387
 388
 389 #=========================================
 390 #  ala10.inp
 391 #=========================================
 392
 393 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
 394 "ala10 unblocked
 395 SEED=-1111333 MD ONE_LETTER rescale_mode=2
 396 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
 397 reset_moment=1000 reset_vel=1000
 398 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
 399 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
 400 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
 401 WVDWPP=0.11371 WHPB=1.00000                                                    &
 402 CUTOFF=7.00000 WCORR4=0.00000
 403 12
 404 XAAAAAAAAAAX
 405  0
 406  0
 407    90.0000   90.0000   90.0000  90.000   90.000   90.000   90.000   90.000
 408    90.0000   90.0000
 409   180.0000  180.0000  180.0000 180.000  180.000  180.000  180.000  180.000
 410   180.0000
 411   110.0000  110.0000  110.0000 100.000  110.000  100.000  110.000  110.000
 412   110.0000  110.0000
 413  -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
 414  -120.0000 -120.0000
 415 ")
 416
 417 if(UNRES_CSA_FF STREQUAL "4P")
 418
 419 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_4P.inp
 420         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 421
 422 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.inp
 423         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 424
 425 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.CSA.native.int
 426         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 427
 428
 429 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
 430         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 431         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 432 )
 433
 434
 435 #=========================================
 436 #  test_csa_4P.sh
 437 #=========================================
 438
 439 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
 440 "#!/bin/sh
 441 export POT=GB
 442 export FGPROCS=1
 443 export PREFIX=$1
 444 #-----------------------------------------------------------------------------
 445 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 446 #-----------------------------------------------------------------------------
 447 DD=${CMAKE_SOURCE_DIR}/PARAM
 448 export BONDPAR=$DD/bond.parm
 449 export THETPAR=$DD/thetaml.5parm
 450 export ROTPAR=$DD/scgauss.parm
 451 export TORPAR=$DD/torsion_631Gdp.parm
 452 export TORDPAR=$DD/torsion_double_631Gdp.parm
 453 export ELEPAR=$DD/electr_631Gdp.parm
 454 export SIDEPAR=$DD/sc_GB_opt.4P5_iter33_3r
 455 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 456 #export SCCORPAR=$DD/rotcorr_AM1.parm
 457 export SCCORPAR=$DD/sccor_am1_pawel.dat
 458 export SCPPAR=$DD/scp.parm
 459 export PATTERN=$DD/patterns.cart
 460 export PRINT_PARM=NO
 461 #-----------------------------------------------------------------------------
 462 echo CTEST_FULL_OUTPUT
 463 $UNRES_BIN
 464 ./csa_energy_check.sh $1
 465 ")
 466
 467 #
 468 # File permissions workaround
 469 #
 470 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
 471         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 472         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 473 )
 474 endif(UNRES_CSA_FF STREQUAL "4P")
 475
 476 if(UNRES_CSA_FF STREQUAL "E0LL2Y")
 477
 478 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa.inp
 479         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 480
 481 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.inp
 482         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 483
 484 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
 485         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 486
 487
 488 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
 489         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 490         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 491 )
 492
 493
 494 #=========================================
 495 #  test_csa_E0LL2Y.sh
 496 #=========================================
 497
 498 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
 499 "#!/bin/sh
 500 export POT=GB
 501 export FGPROCS=1
 502 export PREFIX=$1
 503 #-----------------------------------------------------------------------------
 504 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 505 #-----------------------------------------------------------------------------
 506 DD=${CMAKE_SOURCE_DIR}/PARAM
 507 export BONDPAR=$DD/bond_AM1.parm
 508 export THETPAR=$DD/theta_abinitio.parm
 509 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
 510 export THETPARPDB=$DD/thetaml.5parm
 511 export ROTPARPDB=$DD/scgauss.parm
 512 export TORPAR=$DD/torsion_631Gdp.parm
 513 export TORDPAR=$DD/torsion_double_631Gdp.parm
 514 export ELEPAR=$DD/electr_631Gdp.parm
 515 export SIDEPAR=$DD/scinter_$POT.parm
 516 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 517 #export SCCORPAR=$DD/rotcorr_AM1.parm
 518 export SCCORPAR=$DD/sccor_am1_pawel.dat
 519 export SCPPAR=$DD/scp.parm
 520 export PATTERN=$DD/patterns.cart
 521 export PRINT_PARM=NO
 522 #-----------------------------------------------------------------------------
 523 echo CTEST_FULL_OUTPUT
 524 $UNRES_BIN
 525 ./csa_energy_check.sh $1
 526 ")
 527
 528 #
 529 # File permissions workaround
 530 #
 531 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
 532         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 533         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 534 )
 535 endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
 536
 537
 538
 539 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 540
 541 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 542         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 543
 544 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
 545         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 546
 547 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE_m.inp
 548         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 549
 550 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
 551         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 552
 553 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
 554         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 555
 556 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
 557         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 558
 559 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
 560         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 561
 562 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
 563         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 564
 565 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
 566         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 567
 568 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
 569         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 570
 571
 572 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 573         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 574
 575 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
 576         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 577
 578 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
 579         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 580
 581 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
 582         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 583
 584 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
 585         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 586
 587 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
 588         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 589
 590 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ber.inp
 591         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 592
 593 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ene.inp
 594         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 595
 596 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-lang.inp
 597         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 598
 599 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-micro.inp
 600         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 601
 602 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-min.inp
 603         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 604
 605 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
 606         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 607         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 608 )
 609
 610 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
 611         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 612         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 613 )
 614
 615 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 616         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 617         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 618 )
 619
 620 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 621         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 622
 623 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
 624         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 625
 626 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-checkgrad.inp
 627         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 628
 629 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
 630       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
 631
 632
 633 #=========================================
 634 #  test_prota_E0LL2Y.sh
 635 #=========================================
 636
 637 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 638 "#!/bin/sh
 639 export POT=GB
 640 export FGPROCS=$2
 641 export PREFIX=$1
 642 #-----------------------------------------------------------------------------
 643 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 644 #-----------------------------------------------------------------------------
 645 DD=${CMAKE_SOURCE_DIR}/PARAM
 646 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 647 export THETPAR=$DD/theta_abinitio_old_ext.parm
 648 export THETPARPDB=$DD/thetaml_ext.5parm
 649 export ROTPARPDB=$DD/scgauss_ext.parm
 650 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 651 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 652 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 653 export ELEPAR=$DD/electr_631Gdp_ext.parm
 654 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 655 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 656 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 657 export SCPPAR=$DD/scp_ext.parm
 658 export PATTERN=$DD/patterns.cart
 659 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 660 #-----------------------------------------------------------------------------
 661 echo CTEST_FULL_OUTPUT
 662 $UNRES_BIN
 663 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
 664 ")
 665
 666 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 667   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 668      MESSAGE (STATUS "LAM MPI library detected")
 669      set (boot_lam "-boot")
 670   else()
 671      set (boot_lam "")
 672   endif()
 673
 674   if (UNRES_SRUN)
 675    set (np "-n")
 676    set (mpiexec "srun")
 677   elseif(UNRES_MPIRUN)
 678    set (np "-np")
 679    set (mpiexec "mpirun")
 680   else()
 681    set (np "-np")
 682    set (mpiexec "mpiexec")
 683   endif()
 684
 685
 686 #
 687 # File permissions workaround
 688 #
 689 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 690         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 691         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 692 )
 693
 694 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 695 "#!/bin/sh
 696 export POT=GB
 697 export FGPROCS=$2
 698 export PREFIX=$1
 699 #-----------------------------------------------------------------------------
 700 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 701 #-----------------------------------------------------------------------------
 702 DD=${CMAKE_SOURCE_DIR}/PARAM
 703 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 704 export THETPAR=$DD/theta_abinitio_old_ext.parm
 705 export THETPARPDB=$DD/thetaml_ext.5parm
 706 export ROTPARPDB=$DD/scgauss_ext.parm
 707 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 708 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 709 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 710 export ELEPAR=$DD/electr_631Gdp_ext.parm
 711 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 712 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 713 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 714 export SCPPAR=$DD/scp_ext.parm
 715 export PATTERN=$DD/patterns.cart
 716 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 717 #-----------------------------------------------------------------------------
 718 echo CTEST_FULL_OUTPUT
 719 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
 720 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
 721 ")
 722
 723 #
 724 # File permissions workaround
 725 #
 726 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 727         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 728         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 729 )
 730
 731
 732 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 733
 734
 735
 736 # Add tests
 737
 738 if(NOT UNRES_WITH_MPI)
 739
 740   if(UNRES_MD_FF STREQUAL "GAB")
 741     add_test(NAME UNRES_M_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 742   endif(UNRES_MD_FF STREQUAL "GAB")
 743
 744   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 745     add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
 746     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
 747     add_test(NAME UNRES_M_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
 748     add_test(NAME UNRES_M_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
 749     add_test(NAME UNRES_M_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
 750     add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
 751     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
 752 #no NH in MD-M
 753 #    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
 754     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
 755     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ene 1 )
 756     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-checkgrad 1 )
 757     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-min 1 )
 758     add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-micro 1 )
 759     add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ber 1 )
 760     add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-lang 1 )
 761   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 762
 763 else(NOT UNRES_WITH_MPI)
 764
 765   if(UNRES_CSA_FF STREQUAL "4P")
 766     add_test(NAME UNRES_CSA_global COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_4P )
 767     add_test(NAME UNRES_CSA_local COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_local_4P )
 768   endif(UNRES_CSA_FF STREQUAL "4P")
 769
 770   if(UNRES_CSA_FF STREQUAL "E0LL2Y")
 771     add_test(NAME UNRES_CSA_global_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa )
 772     add_test(NAME UNRES_CSA_local_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa_local )
 773   endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
 774
 775   if(UNRES_MD_FF STREQUAL "GAB")
 776     add_test(NAME UNRES_M_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 777   endif(UNRES_MD_FF STREQUAL "GAB")
 778
 779   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 780 # no NH in src_MD-M code
 781     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 )
 782     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 )
 783     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
 784     add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
 785     add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
 786     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 )
 787     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 )
 788     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 )
 789     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 )
 790     add_test(NAME UNRES_M_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
 791     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
 792 # no NH in src_MD-M code
 793 ##    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
 794     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
 795     add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
 796     add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
 797 #mutlichain
 798     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
 799     add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
 800     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
 801     add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
 802     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
 803 #    add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
 804 #    add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
 805 #    add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
 806   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 807
 808 endif(NOT UNRES_WITH_MPI)
 809