source/unres/src_MD-M/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 )
  94
  95 set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
  96
  97 set(UNRES_MDM_PP_SRC
  98         bank.F
  99         cartder.F
 100         chainbuild.F
 101         checkder_p.F
 102         compare_s1.F
 103         cored.f
 104         csa.f
 105         dihed_cons.F
 106         diff12.f
 107         econstr_local.F
 108         energy_p_new.F
 109         energy_p_new_barrier.F
 110         energy_p_new-sep_barrier.F
 111         energy_split-sep.F
 112         entmcm.F
 113         gen_rand_conf.F
 114         geomout.F
 115         gradient_p.F
 116         intcor.f
 117         initialize_p.F
 118         intcartderiv.F
 119         lagrangian_lesyng.F
 120         matmult.f
 121         mc.F
 122         mcm.F
 123         MD_A-MTS.F
 124         minimize_p.F
 125         minim_jlee.F
 126         minim_mcmf.F
 127         MP.F
 128         MREMD.F
 129         newconf.f
 130         parmread.F
 131         permut.F
 132         prng_32.F
 133         q_measure1.F
 134         q_measure3.F
 135         q_measure.F
 136         ran.f
 137         rattle.F
 138         readpdb.F
 139         readrtns_CSA.F
 140         regularize.F
 141         rmdd.f
 142         rmsd.F
 143         sc_move.F
 144         shift.F
 145         stochfric.F
 146         sumsld.f
 147         test.F
 148         thread.F
 149         timing.F
 150         together.F
 151         unres.F
 152         proc_proc.c
 153 )
 154
 155
 156 if(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
 157   set(UNRES_MDM_PP_SRC "${UNRES_MDM_PP_SRC} prng_32.F")
 158 endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
 159
 160
 161 #================================================
 162 # Set comipiler flags for different sourcefiles
 163 #================================================
 164 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 165   set(FFLAGS0 "-ip -w -mcmodel=medium -shared-intel " )
 166   set(FFLAGS1 "-w -g -d2 -CA -CB -mcmodel=medium -shared-intel " )
 167   set(FFLAGS2 "-w -g -00 -mcmodel=medium -shared-intel ")
 168   set(FFLAGS3 "-w -ipo -mcmodel=medium -shared-intel " )
 169 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 170   set(FFLAGS0 "-std=legacy -I. -mcmodel=medium " )
 171   set(FFLAGS1 "-std=legacy -g -I. -mcmodel=medium " )
 172   set(FFLAGS2 "-std=legacy -I. -mcmodel=medium ")
 173   set(FFLAGS3 "-std=legacy -I. -mcmodel=medium " )
 174 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 175
 176
 177 # Add MPI compiler flags
 178 if(UNRES_WITH_MPI)
 179   set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
 180   set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
 181   set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
 182   set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
 183 endif(UNRES_WITH_MPI)
 184
 185 set_property(SOURCE ${UNRES_MDM_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
 186 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
 187 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
 188 set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
 189
 190 #=========================================
 191 # Settings for GAB force field
 192 #=========================================
 193 if(UNRES_MD_FF STREQUAL "GAB" )
 194   # set preprocesor flags
 195   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
 196
 197 #=========================================
 198 #  Settings for E0LL2Y force field
 199 #=========================================
 200 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
 201   # set preprocesor flags
 202   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
 203 elseif(UNRES_MD_FF STREQUAL "4P")
 204   set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 205 endif(UNRES_MD_FF STREQUAL "GAB")
 206
 207
 208 #=========================================
 209 # System specific flags
 210 #=========================================
 211 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 212   set(CPPFLAGS "${CPPFLAGS} -DLINUX")
 213 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 214
 215
 216 #=========================================
 217 # Compiler specific flags
 218 #=========================================
 219
 220 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 221   # Add ifort preprocessor flags
 222   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 223 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 224   # Add new gfortran flags
 225   set(CPPFLAGS "${CPPFLAGS} -DG77")
 226 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 227   # Add old gfortran flags
 228   set(CPPFLAGS "${CPPFLAGS} -DG77")
 229 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
 230   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 231   FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 232   list(APPEND UNRES_MDM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
 233 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 234
 235
 236 #=========================================
 237 # Add MPI preprocessor flags
 238 #=========================================
 239 if (UNRES_WITH_MPI)
 240   set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
 241 endif(UNRES_WITH_MPI)
 242
 243
 244 #=========================================
 245 # add 64-bit specific preprocessor flags
 246 #=========================================
 247 if (architektura STREQUAL "64")
 248   set(CPPFLAGS "${CPPFLAGS} -DAMD64")
 249 endif (architektura STREQUAL "64")
 250
 251
 252
 253 # Apply preprocesor flags to *.F files
 254 set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
 255
 256 # Apply preprocesor flags to proc_proc.c
 257 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" )
 258
 259
 260 #========================================
 261 #  Setting binary name
 262 #========================================
 263 if(UNRES_WITH_MPI)
 264   # binary with mpi
 265   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 266 else(UNRES_WITH_MPI)
 267   # binary without mpi
 268   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
 269 endif(UNRES_WITH_MPI)
 270
 271 #=========================================
 272 # cinfo.f workaround for cmake
 273 #=========================================
 274 # get the current date
 275 TODAY(DATE)
 276 # generate cinfo.f
 277 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
 278 FILE(WRITE ${CINFO}
 279 "C CMake generated file
 280        subroutine cinfo
 281        include 'COMMON.IOUNITS'
 282        write(iout,*)'++++ Compile info ++++'
 283        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
 284 ")
 285
 286 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
 287 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
 288 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
 289 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
 290 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
 291 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
 292 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
 293
 294 FILE(APPEND ${CINFO}
 295 "       write(iout,*)'++++ End of compile info ++++'
 296        return
 297        end ")
 298
 299
 300 # add include path
 301 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
 302
 303 #=========================================
 304 # Set full unres MD-M sources
 305 #=========================================
 306 set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c )
 307
 308 #=========================================
 309 # Build the binary
 310 #=========================================
 311 add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
 312 set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 313 set_property(TARGET UNRES_BIN-MD-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 314 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
 315
 316 #=========================================
 317 # Link libraries
 318 #=========================================
 319 # link MPI library (libmpich.a)
 320 if(UNRES_WITH_MPI)
 321   target_link_libraries( UNRES_BIN-MD-M ${MPI_Fortran_LIBRARIES} )
 322 endif(UNRES_WITH_MPI)
 323 # link libxdrf.a
 324 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
 325 target_link_libraries( UNRES_BIN-MD-M xdrf )
 326 set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -mcmodel=medium -shared-intel")
 327
 328 #=========================================
 329 # Install Path
 330 #=========================================
 331 install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
 332
 333 #=========================================
 334 # TESTS
 335 #=========================================
 336
 337 #=========================================
 338 # Generate data test files
 339 #=========================================
 340 #  test_single_ala.sh
 341 #=========================================
 342
 343 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 344 "#!/bin/sh
 345 export POT=GB
 346 export PREFIX=ala10
 347 #-----------------------------------------------------------------------------
 348 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 349 #-----------------------------------------------------------------------------
 350 DD=${CMAKE_SOURCE_DIR}/PARAM
 351 export BONDPAR=$DD/bond.parm
 352 export THETPAR=$DD/thetaml.5parm
 353 export ROTPAR=$DD/scgauss.parm
 354 export TORPAR=$DD/torsion_631Gdp.parm
 355 export TORDPAR=$DD/torsion_double_631Gdp.parm
 356 export ELEPAR=$DD/electr_631Gdp.parm
 357 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
 358 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 359 export SCPPAR=$DD/scp.parm
 360 export SCCORPAR=$DD/sccor_pdb_shelly.dat
 361 export PATTERN=$DD/patterns.cart
 362 #-----------------------------------------------------------------------------
 363 $UNRES_BIN
 364 ")
 365
 366 #
 367 # File permissions workaround
 368 #
 369 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 370         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 371         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 372 )
 373
 374
 375
 376 #=========================================
 377 #  ala10.inp
 378 #=========================================
 379
 380 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
 381 "ala10 unblocked
 382 SEED=-1111333 MD ONE_LETTER rescale_mode=2
 383 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
 384 reset_moment=1000 reset_vel=1000
 385 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
 386 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
 387 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
 388 WVDWPP=0.11371 WHPB=1.00000                                                    &
 389 CUTOFF=7.00000 WCORR4=0.00000
 390 12
 391 XAAAAAAAAAAX
 392  0
 393  0
 394    90.0000   90.0000   90.0000  90.000   90.000   90.000   90.000   90.000
 395    90.0000   90.0000
 396   180.0000  180.0000  180.0000 180.000  180.000  180.000  180.000  180.000
 397   180.0000
 398   110.0000  110.0000  110.0000 100.000  110.000  100.000  110.000  110.000
 399   110.0000  110.0000
 400  -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
 401  -120.0000 -120.0000
 402 ")
 403
 404 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 405
 406 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 407         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 408
 409 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
 410         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 411
 412 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE_m.inp
 413         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 414
 415 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
 416         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 417
 418 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
 419         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 420
 421 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
 422         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 423
 424 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
 425         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 426
 427 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
 428         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 429
 430 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
 431         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 432
 433 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
 434         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 435
 436
 437 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 438         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 439
 440 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
 441         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 442
 443 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
 444         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 445
 446 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
 447         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 448
 449 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
 450         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 451
 452 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
 453         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 454
 455 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ber.inp
 456         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 457
 458 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ene.inp
 459         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 460
 461 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-lang.inp
 462         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 463
 464 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-micro.inp
 465         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 466
 467 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-min.inp
 468         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 469
 470 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.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
 475 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
 476         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 477         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 478 )
 479
 480 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 481         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 482         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 483 )
 484
 485 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 486         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 487
 488 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
 489         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 490
 491 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-checkgrad.inp
 492         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 493
 494 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
 495       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
 496
 497
 498 #=========================================
 499 #  test_prota_E0LL2Y.sh
 500 #=========================================
 501
 502 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 503 "#!/bin/sh
 504 export POT=GB
 505 export FGPROCS=$2
 506 export PREFIX=$1
 507 #-----------------------------------------------------------------------------
 508 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 509 #-----------------------------------------------------------------------------
 510 DD=${CMAKE_SOURCE_DIR}/PARAM
 511 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 512 export THETPAR=$DD/theta_abinitio_old_ext.parm
 513 export THETPARPDB=$DD/thetaml_ext.5parm
 514 export ROTPARPDB=$DD/scgauss_ext.parm
 515 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 516 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 517 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 518 export ELEPAR=$DD/electr_631Gdp_ext.parm
 519 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 520 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 521 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 522 export SCPPAR=$DD/scp_ext.parm
 523 export PATTERN=$DD/patterns.cart
 524 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 525 #-----------------------------------------------------------------------------
 526 echo CTEST_FULL_OUTPUT
 527 $UNRES_BIN
 528 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
 529 ")
 530
 531 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 532   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 533      MESSAGE (STATUS "LAM MPI library detected")
 534      set (boot_lam "-boot")
 535   else()
 536      set (boot_lam "")
 537   endif()
 538
 539   if (UNRES_SRUN)
 540    set (np "-n")
 541    set (mpiexec "srun")
 542   elseif(UNRES_MPIRUN)
 543    set (np "-np")
 544    set (mpiexec "mpirun")
 545   else()
 546    set (np "-np")
 547    set (mpiexec "mpiexec")
 548   endif()
 549
 550
 551 #
 552 # File permissions workaround
 553 #
 554 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 555         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 556         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 557 )
 558
 559 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 560 "#!/bin/sh
 561 export POT=GB
 562 export FGPROCS=$2
 563 export PREFIX=$1
 564 #-----------------------------------------------------------------------------
 565 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 566 #-----------------------------------------------------------------------------
 567 DD=${CMAKE_SOURCE_DIR}/PARAM
 568 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 569 export THETPAR=$DD/theta_abinitio_old_ext.parm
 570 export THETPARPDB=$DD/thetaml_ext.5parm
 571 export ROTPARPDB=$DD/scgauss_ext.parm
 572 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 573 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 574 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 575 export ELEPAR=$DD/electr_631Gdp_ext.parm
 576 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 577 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 578 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 579 export SCPPAR=$DD/scp_ext.parm
 580 export PATTERN=$DD/patterns.cart
 581 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 582 #-----------------------------------------------------------------------------
 583 echo CTEST_FULL_OUTPUT
 584 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file |grep -v NaN
 585 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
 586 ")
 587
 588 #
 589 # File permissions workaround
 590 #
 591 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 592         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 593         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 594 )
 595
 596
 597 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 598
 599
 600
 601 # Add tests
 602
 603 if(NOT UNRES_WITH_MPI)
 604
 605   if(UNRES_MD_FF STREQUAL "GAB")
 606     add_test(NAME UNRES_M_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 607   endif(UNRES_MD_FF STREQUAL "GAB")
 608
 609   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 610     add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
 611     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
 612     add_test(NAME UNRES_M_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
 613     add_test(NAME UNRES_M_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
 614     add_test(NAME UNRES_M_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
 615     add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
 616     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
 617 #no NH in MD-M
 618 #    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
 619     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
 620     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ene 1 )
 621     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-checkgrad 1 )
 622     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-min 1 )
 623     add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-micro 1 )
 624     add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ber 1 )
 625     add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-lang 1 )
 626   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 627
 628 else(NOT UNRES_WITH_MPI)
 629
 630
 631   if(UNRES_MD_FF STREQUAL "GAB")
 632     add_test(NAME UNRES_M_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 633   endif(UNRES_MD_FF STREQUAL "GAB")
 634
 635   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 636 # no NH in src_MD-M code
 637     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 )
 638     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 )
 639     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
 640     add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
 641     add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
 642     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 )
 643     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 )
 644     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 )
 645     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 )
 646     add_test(NAME UNRES_M_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
 647     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
 648 # no NH in src_MD-M code
 649 ##    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
 650     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
 651     add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
 652     add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
 653 #mutlichain
 654     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
 655     add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
 656     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
 657     add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
 658     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
 659 #    add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
 660 #    add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
 661 #    add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
 662   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 663
 664 endif(NOT UNRES_WITH_MPI)
 665