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 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 327 set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -mcmodel=medium -shared-intel")
 328 else ()
 329 set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -mcmodel=medium ")
 330 endif ()
 331 #=========================================
 332 # Install Path
 333 #=========================================
 334 install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
 335
 336 #=========================================
 337 # TESTS
 338 #=========================================
 339
 340 #=========================================
 341 # Generate data test files
 342 #=========================================
 343 #  test_single_ala.sh
 344 #=========================================
 345
 346 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 347 "#!/bin/sh
 348 export POT=GB
 349 export PREFIX=ala10
 350 #-----------------------------------------------------------------------------
 351 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 352 #-----------------------------------------------------------------------------
 353 DD=${CMAKE_SOURCE_DIR}/PARAM
 354 export BONDPAR=$DD/bond.parm
 355 export THETPAR=$DD/thetaml.5parm
 356 export ROTPAR=$DD/scgauss.parm
 357 export TORPAR=$DD/torsion_631Gdp.parm
 358 export TORDPAR=$DD/torsion_double_631Gdp.parm
 359 export ELEPAR=$DD/electr_631Gdp.parm
 360 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
 361 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 362 export SCPPAR=$DD/scp.parm
 363 export SCCORPAR=$DD/sccor_pdb_shelly.dat
 364 export PATTERN=$DD/patterns.cart
 365 #-----------------------------------------------------------------------------
 366 $UNRES_BIN
 367 ")
 368
 369 #
 370 # File permissions workaround
 371 #
 372 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 373         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 374         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 375 )
 376
 377
 378
 379 #=========================================
 380 #  ala10.inp
 381 #=========================================
 382
 383 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
 384 "ala10 unblocked
 385 SEED=-1111333 MD ONE_LETTER rescale_mode=2
 386 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
 387 reset_moment=1000 reset_vel=1000
 388 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
 389 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
 390 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
 391 WVDWPP=0.11371 WHPB=1.00000                                                    &
 392 CUTOFF=7.00000 WCORR4=0.00000
 393 12
 394 XAAAAAAAAAAX
 395  0
 396  0
 397    90.0000   90.0000   90.0000  90.000   90.000   90.000   90.000   90.000
 398    90.0000   90.0000
 399   180.0000  180.0000  180.0000 180.000  180.000  180.000  180.000  180.000
 400   180.0000
 401   110.0000  110.0000  110.0000 100.000  110.000  100.000  110.000  110.000
 402   110.0000  110.0000
 403  -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
 404  -120.0000 -120.0000
 405 ")
 406
 407 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 408
 409 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 410         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 411
 412 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
 413         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 414
 415 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE_m.inp
 416         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 417
 418 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
 419         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 420
 421 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
 422         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 423
 424 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
 425         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 426
 427 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
 428         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 429
 430 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
 431         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 432
 433 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
 434         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 435
 436 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
 437         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 438
 439
 440 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 441         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 442
 443 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
 444         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 445
 446 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
 447         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 448
 449 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
 450         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 451
 452 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
 453         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 454
 455 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
 456         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 457
 458 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ber.inp
 459         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 460
 461 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ene.inp
 462         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 463
 464 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-lang.inp
 465         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 466
 467 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-micro.inp
 468         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 469
 470 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-min.inp
 471         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 472
 473 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
 474         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 475         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 476 )
 477
 478 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
 479         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 480         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 481 )
 482
 483 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 484         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 485         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 486 )
 487
 488 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 489         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 490
 491 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
 492         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 493
 494 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-checkgrad.inp
 495         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 496
 497 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
 498       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
 499
 500
 501 #=========================================
 502 #  test_prota_E0LL2Y.sh
 503 #=========================================
 504
 505 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 506 "#!/bin/sh
 507 export POT=GB
 508 export FGPROCS=$2
 509 export PREFIX=$1
 510 #-----------------------------------------------------------------------------
 511 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 512 #-----------------------------------------------------------------------------
 513 DD=${CMAKE_SOURCE_DIR}/PARAM
 514 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 515 export THETPAR=$DD/theta_abinitio_old_ext.parm
 516 export THETPARPDB=$DD/thetaml_ext.5parm
 517 export ROTPARPDB=$DD/scgauss_ext.parm
 518 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 519 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 520 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 521 export ELEPAR=$DD/electr_631Gdp_ext.parm
 522 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 523 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 524 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 525 export SCPPAR=$DD/scp_ext.parm
 526 export PATTERN=$DD/patterns.cart
 527 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 528 #-----------------------------------------------------------------------------
 529 echo CTEST_FULL_OUTPUT
 530 $UNRES_BIN
 531 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
 532 ")
 533
 534 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 535   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 536      MESSAGE (STATUS "LAM MPI library detected")
 537      set (boot_lam "-boot")
 538   else()
 539      set (boot_lam "")
 540   endif()
 541
 542   if (UNRES_SRUN)
 543    set (np "-n")
 544    set (mpiexec "srun")
 545   elseif(UNRES_MPIRUN)
 546    set (np "-np")
 547    set (mpiexec "mpirun")
 548   else()
 549    set (np "-np")
 550    set (mpiexec "mpiexec")
 551   endif()
 552
 553
 554 #
 555 # File permissions workaround
 556 #
 557 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 558         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 559         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 560 )
 561
 562 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 563 "#!/bin/sh
 564 export POT=GB
 565 export FGPROCS=$2
 566 export PREFIX=$1
 567 #-----------------------------------------------------------------------------
 568 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 569 #-----------------------------------------------------------------------------
 570 DD=${CMAKE_SOURCE_DIR}/PARAM
 571 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 572 export THETPAR=$DD/theta_abinitio_old_ext.parm
 573 export THETPARPDB=$DD/thetaml_ext.5parm
 574 export ROTPARPDB=$DD/scgauss_ext.parm
 575 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 576 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 577 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 578 export ELEPAR=$DD/electr_631Gdp_ext.parm
 579 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 580 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 581 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 582 export SCPPAR=$DD/scp_ext.parm
 583 export PATTERN=$DD/patterns.cart
 584 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 585 #-----------------------------------------------------------------------------
 586 echo CTEST_FULL_OUTPUT
 587 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file |grep -v NaN
 588 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
 589 ")
 590
 591 #
 592 # File permissions workaround
 593 #
 594 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 595         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 596         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 597 )
 598
 599
 600 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 601
 602
 603
 604 # Add tests
 605
 606 if(NOT UNRES_WITH_MPI)
 607
 608   if(UNRES_MD_FF STREQUAL "GAB")
 609     add_test(NAME UNRES_M_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 610   endif(UNRES_MD_FF STREQUAL "GAB")
 611
 612   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 613     add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
 614     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
 615     add_test(NAME UNRES_M_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
 616     add_test(NAME UNRES_M_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
 617     add_test(NAME UNRES_M_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
 618     add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
 619     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
 620 #no NH in MD-M
 621 #    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
 622     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
 623     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ene 1 )
 624     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-checkgrad 1 )
 625     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-min 1 )
 626     add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-micro 1 )
 627     add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ber 1 )
 628     add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-lang 1 )
 629   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 630
 631 else(NOT UNRES_WITH_MPI)
 632
 633
 634   if(UNRES_MD_FF STREQUAL "GAB")
 635     add_test(NAME UNRES_M_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 636   endif(UNRES_MD_FF STREQUAL "GAB")
 637
 638   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 639 # no NH in src_MD-M code
 640     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 )
 641     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 )
 642     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
 643     add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
 644     add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
 645     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 )
 646     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 )
 647     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 )
 648     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 )
 649     add_test(NAME UNRES_M_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
 650     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
 651 # no NH in src_MD-M code
 652 ##    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
 653     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
 654     add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
 655     add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
 656 #mutlichain
 657     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
 658     add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
 659     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
 660     add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
 661     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
 662 #    add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
 663 #    add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
 664 #    add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
 665   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 666
 667 endif(NOT UNRES_WITH_MPI)
 668