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 ${FFLAGS3} )
 203
 204 #=========================================
 205 # Settings for GAB force field
 206 #=========================================
 207 if(UNRES_MD_FF STREQUAL "GAB" )
 208   # set preprocesor flags
 209   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
 210
 211 #=========================================
 212 #  Settings for E0LL2Y force field
 213 #=========================================
 214 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
 215   # set preprocesor flags
 216   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
 217 elseif(UNRES_MD_FF STREQUAL "4P")
 218   set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 219 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
 220   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" )
 221 endif(UNRES_MD_FF STREQUAL "GAB")
 222
 223
 224 #=========================================
 225 # System specific flags
 226 #=========================================
 227 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 228   set(CPPFLAGS "${CPPFLAGS} -DLINUX")
 229 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 230
 231
 232 #=========================================
 233 # Compiler specific flags
 234 #=========================================
 235
 236 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 237   # Add ifort preprocessor flags
 238   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 239 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 240   # Add new gfortran flags
 241   set(CPPFLAGS "${CPPFLAGS} -DG77")
 242 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 243   # Add old gfortran flags
 244   set(CPPFLAGS "${CPPFLAGS} -DG77")
 245 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
 246   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 247   FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 248   list(APPEND UNRES_MDM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
 249 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 250
 251
 252 #=========================================
 253 # Add MPI preprocessor flags
 254 #=========================================
 255 if (UNRES_WITH_MPI)
 256   set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
 257 endif(UNRES_WITH_MPI)
 258
 259
 260 #=========================================
 261 # add 64-bit specific preprocessor flags
 262 #=========================================
 263 if (architektura STREQUAL "64")
 264   set(CPPFLAGS "${CPPFLAGS} -DAMD64")
 265 endif (architektura STREQUAL "64")
 266
 267
 268
 269 # Apply preprocesor flags to *.F files
 270 set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
 271
 272 # Apply preprocesor flags to proc_proc.c
 273 #set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" )
 274
 275
 276 #========================================
 277 #  Setting binary name
 278 #========================================
 279 if(UNRES_WITH_MPI)
 280   # binary with mpi
 281   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 282 else(UNRES_WITH_MPI)
 283   # binary without mpi
 284   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
 285 endif(UNRES_WITH_MPI)
 286
 287 #=========================================
 288 # cinfo.f workaround for cmake
 289 #=========================================
 290 # get the current date
 291 TODAY(DATE)
 292 # generate cinfo.f
 293 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
 294 FILE(WRITE ${CINFO}
 295 "C CMake generated file
 296        subroutine cinfo
 297        include 'COMMON.IOUNITS'
 298        write(iout,*)'++++ Compile info ++++'
 299        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
 300 ")
 301
 302 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
 303 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
 304 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
 305 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
 306 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
 307 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
 308 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
 309
 310 FILE(APPEND ${CINFO}
 311 "       write(iout,*)'++++ End of compile info ++++'
 312        return
 313        end ")
 314
 315
 316 # add include path
 317 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
 318
 319 #=========================================
 320 # Set full unres MD-M sources
 321 #=========================================
 322 set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
 323
 324 #=========================================
 325 # Build the binary
 326 #=========================================
 327 add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
 328 set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 329 set_property(TARGET UNRES_BIN-MD-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 330 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
 331
 332 #=========================================
 333 # Link libraries
 334 #=========================================
 335 # link MPI library (libmpich.a)
 336 if(UNRES_WITH_MPI)
 337   target_link_libraries( UNRES_BIN-MD-M ${MPI_Fortran_LIBRARIES} )
 338 endif(UNRES_WITH_MPI)
 339 # link libxdrf.a
 340 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
 341 target_link_libraries( UNRES_BIN-MD-M xdrf )
 342
 343 #=========================================
 344 # Install Path
 345 #=========================================
 346 install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
 347
 348 #=========================================
 349 # TESTS
 350 #=========================================
 351
 352 #=========================================
 353 # Generate data test files
 354 #=========================================
 355 #  test_single_ala.sh
 356 #=========================================
 357
 358 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 359 "#!/bin/sh
 360 export POT=GB
 361 export PREFIX=ala10
 362 #-----------------------------------------------------------------------------
 363 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 364 #-----------------------------------------------------------------------------
 365 DD=${CMAKE_SOURCE_DIR}/PARAM
 366 export BONDPAR=$DD/bond.parm
 367 export THETPAR=$DD/thetaml.5parm
 368 export ROTPAR=$DD/scgauss.parm
 369 export TORPAR=$DD/torsion_631Gdp.parm
 370 export TORDPAR=$DD/torsion_double_631Gdp.parm
 371 export ELEPAR=$DD/electr_631Gdp.parm
 372 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
 373 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 374 export SCPPAR=$DD/scp.parm
 375 export SCCORPAR=$DD/sccor_pdb_shelly.dat
 376 export PATTERN=$DD/patterns.cart
 377 #-----------------------------------------------------------------------------
 378 $UNRES_BIN
 379 ")
 380
 381 #
 382 # File permissions workaround
 383 #
 384 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 385         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 386         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 387 )
 388
 389
 390
 391 #=========================================
 392 #  ala10.inp
 393 #=========================================
 394
 395 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
 396 "ala10 unblocked
 397 SEED=-1111333 MD ONE_LETTER rescale_mode=2
 398 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
 399 reset_moment=1000 reset_vel=1000
 400 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
 401 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
 402 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
 403 WVDWPP=0.11371 WHPB=1.00000                                                    &
 404 CUTOFF=7.00000 WCORR4=0.00000
 405 12
 406 XAAAAAAAAAAX
 407  0
 408  0
 409    90.0000   90.0000   90.0000  90.000   90.000   90.000   90.000   90.000
 410    90.0000   90.0000
 411   180.0000  180.0000  180.0000 180.000  180.000  180.000  180.000  180.000
 412   180.0000
 413   110.0000  110.0000  110.0000 100.000  110.000  100.000  110.000  110.000
 414   110.0000  110.0000
 415  -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
 416  -120.0000 -120.0000
 417 ")
 418
 419 if(UNRES_CSA_FF STREQUAL "4P")
 420
 421 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_4P.inp
 422         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 423
 424 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.inp
 425         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 426
 427 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.CSA.native.int
 428         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 429
 430
 431 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
 432         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 433         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 434 )
 435
 436
 437 #=========================================
 438 #  test_csa_4P.sh
 439 #=========================================
 440
 441 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
 442 "#!/bin/sh
 443 export POT=GB
 444 export FGPROCS=1
 445 export PREFIX=$1
 446 #-----------------------------------------------------------------------------
 447 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 448 #-----------------------------------------------------------------------------
 449 DD=${CMAKE_SOURCE_DIR}/PARAM
 450 export BONDPAR=$DD/bond.parm
 451 export THETPAR=$DD/thetaml.5parm
 452 export ROTPAR=$DD/scgauss.parm
 453 export TORPAR=$DD/torsion_631Gdp.parm
 454 export TORDPAR=$DD/torsion_double_631Gdp.parm
 455 export ELEPAR=$DD/electr_631Gdp.parm
 456 export SIDEPAR=$DD/sc_GB_opt.4P5_iter33_3r
 457 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 458 #export SCCORPAR=$DD/rotcorr_AM1.parm
 459 export SCCORPAR=$DD/sccor_am1_pawel.dat
 460 export SCPPAR=$DD/scp.parm
 461 export PATTERN=$DD/patterns.cart
 462 export PRINT_PARM=NO
 463 #-----------------------------------------------------------------------------
 464 echo CTEST_FULL_OUTPUT
 465 $UNRES_BIN
 466 ./csa_energy_check.sh $1
 467 ")
 468
 469 #
 470 # File permissions workaround
 471 #
 472 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
 473         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 474         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 475 )
 476 endif(UNRES_CSA_FF STREQUAL "4P")
 477
 478 if(UNRES_CSA_FF STREQUAL "E0LL2Y")
 479
 480 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa.inp
 481         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 482
 483 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.inp
 484         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 485
 486 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
 487         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 488
 489
 490 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
 491         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 492         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 493 )
 494
 495
 496 #=========================================
 497 #  test_csa_E0LL2Y.sh
 498 #=========================================
 499
 500 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
 501 "#!/bin/sh
 502 export POT=GB
 503 export FGPROCS=1
 504 export PREFIX=$1
 505 #-----------------------------------------------------------------------------
 506 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 507 #-----------------------------------------------------------------------------
 508 DD=${CMAKE_SOURCE_DIR}/PARAM
 509 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 510 export THETPAR=$DD/theta_abinitio_old_ext.parm
 511 export THETPARPDB=$DD/thetaml_ext.5parm
 512 export ROTPARPDB=$DD/scgauss_ext.parm
 513 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 514 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 515 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 516 export ELEPAR=$DD/electr_631Gdp_ext.parm
 517 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 518 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 519 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 520 export SCPPAR=$DD/scp_ext.parm
 521 export PATTERN=$DD/patterns.cart
 522 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 523 export PRINT_PARM=NO
 524 #-----------------------------------------------------------------------------
 525 echo CTEST_FULL_OUTPUT
 526 $UNRES_BIN |grep -v GenSide
 527 ./csa_energy_check.sh $1
 528 ")
 529
 530 #
 531 # File permissions workaround
 532 #
 533 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
 534         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 535         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 536 )
 537 endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
 538
 539
 540
 541 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 542
 543 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 544         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 545
 546 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
 547         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 548
 549 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE_m.inp
 550         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 551
 552 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
 553         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 554
 555 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
 556         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 557
 558 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
 559         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 560
 561 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
 562         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 563
 564 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
 565         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 566
 567 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
 568         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 569
 570 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
 571         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 572
 573
 574 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 575         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 576
 577 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
 578         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 579
 580 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
 581         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 582
 583 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
 584         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 585
 586 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
 587         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 588
 589 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
 590         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 591
 592 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ber.inp
 593         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 594
 595 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ene.inp
 596         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 597
 598 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-lang.inp
 599         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 600
 601 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-micro.inp
 602         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 603
 604 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-min.inp
 605         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 606
 607 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
 608         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 609         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 610 )
 611
 612 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
 613         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 614         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 615 )
 616
 617 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 618         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 619         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 620 )
 621
 622 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_plot.py
 623         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 624         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 625 )
 626
 627 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 628         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 629
 630 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
 631         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 632
 633 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-checkgrad.inp
 634         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 635
 636 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
 637       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
 638
 639
 640 #=========================================
 641 #  test_prota_E0LL2Y.sh
 642 #=========================================
 643
 644 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 645 "#!/bin/sh
 646 export POT=GB
 647 export FGPROCS=$2
 648 export PREFIX=$1
 649 #-----------------------------------------------------------------------------
 650 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 651 #-----------------------------------------------------------------------------
 652 DD=${CMAKE_SOURCE_DIR}/PARAM
 653 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 654 export THETPAR=$DD/theta_abinitio_old_ext.parm
 655 export THETPARPDB=$DD/thetaml_ext.5parm
 656 export ROTPARPDB=$DD/scgauss_ext.parm
 657 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 658 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 659 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 660 export ELEPAR=$DD/electr_631Gdp_ext.parm
 661 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 662 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 663 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 664 export SCPPAR=$DD/scp_ext.parm
 665 export PATTERN=$DD/patterns.cart
 666 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 667 #-----------------------------------------------------------------------------
 668 echo CTEST_FULL_OUTPUT
 669 $UNRES_BIN
 670 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
 671 ")
 672
 673 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 674   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 675      MESSAGE (STATUS "LAM MPI library detected")
 676      set (boot_lam "-boot")
 677   else()
 678      set (boot_lam "")
 679   endif()
 680
 681   if (UNRES_SRUN)
 682    set (np "-n")
 683    set (mpiexec "srun")
 684   elseif(UNRES_MPIRUN)
 685    set (np "-np")
 686    set (mpiexec "mpirun")
 687   else()
 688    set (np "-np")
 689    set (mpiexec "mpiexec")
 690   endif()
 691
 692
 693 #
 694 # File permissions workaround
 695 #
 696 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 697         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 698         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 699 )
 700
 701 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 702 "#!/bin/sh
 703 export POT=GB
 704 export FGPROCS=$2
 705 export PREFIX=$1
 706 #-----------------------------------------------------------------------------
 707 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 708 #-----------------------------------------------------------------------------
 709 DD=${CMAKE_SOURCE_DIR}/PARAM
 710 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 711 export THETPAR=$DD/theta_abinitio_old_ext.parm
 712 export THETPARPDB=$DD/thetaml_ext.5parm
 713 export ROTPARPDB=$DD/scgauss_ext.parm
 714 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 715 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 716 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 717 export ELEPAR=$DD/electr_631Gdp_ext.parm
 718 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 719 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 720 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 721 export SCPPAR=$DD/scp_ext.parm
 722 export PATTERN=$DD/patterns.cart
 723 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 724 #-----------------------------------------------------------------------------
 725 echo CTEST_FULL_OUTPUT
 726 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
 727 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
 728 ")
 729
 730 #
 731 # File permissions workaround
 732 #
 733 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 734         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 735         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 736 )
 737
 738
 739 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 740
 741
 742
 743 # Add tests
 744
 745 if(NOT UNRES_WITH_MPI)
 746
 747   if(UNRES_MD_FF STREQUAL "GAB")
 748     add_test(NAME UNRES_M_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 749   endif(UNRES_MD_FF STREQUAL "GAB")
 750
 751   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 752     add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
 753     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
 754     add_test(NAME UNRES_M_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
 755     add_test(NAME UNRES_M_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
 756     add_test(NAME UNRES_M_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
 757     add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
 758     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
 759 #no NH in MD-M
 760 #    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
 761     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
 762     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ene 1 )
 763     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-checkgrad 1 )
 764     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-min 1 )
 765     add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-micro 1 )
 766     add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ber 1 )
 767     add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-lang 1 )
 768   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 769
 770 else(NOT UNRES_WITH_MPI)
 771
 772   if(UNRES_CSA_FF STREQUAL "4P")
 773     add_test(NAME UNRES_CSA_global COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_4P )
 774     add_test(NAME UNRES_CSA_local COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_local_4P )
 775   endif(UNRES_CSA_FF STREQUAL "4P")
 776
 777   if(UNRES_CSA_FF STREQUAL "E0LL2Y")
 778 #    add_test(NAME UNRES_CSA_global_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa )
 779 #    add_test(NAME UNRES_CSA_local_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa_local )
 780   endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
 781
 782   if(UNRES_MD_FF STREQUAL "GAB")
 783     add_test(NAME UNRES_M_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 784   endif(UNRES_MD_FF STREQUAL "GAB")
 785
 786   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 787 # no NH in src_MD-M code
 788     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 )
 789     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 )
 790     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
 791     add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
 792     add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
 793     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 )
 794     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 )
 795     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 )
 796     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 )
 797     add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1l2y_micro 2 2 )
 798     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
 799 # no NH in src_MD-M code
 800 ##    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
 801     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
 802     add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
 803     add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
 804 #mutlichain
 805     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
 806     add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
 807     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
 808     add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
 809     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
 810 #    add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
 811 #    add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
 812 #    add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
 813   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 814
 815 endif(NOT UNRES_WITH_MPI)
 816