source/unres/src_MD/CMakeLists.txt

   1 #
   2 # CMake project file for UNRES with MD for single chains
   3 #
   4
   5 enable_language (Fortran)
   6
   7
   8 #================================
   9 # Set source file lists
  10 #================================
  11 set(UNRES_MD_SRC0
  12         add.f
  13         arcos.f
  14         banach.f
  15         blas.f
  16         bond_move.f
  17         cartder.F
  18         cartprint.f
  19         check_sc_distr.f
  20         check_bond.f
  21         chainbuild.F
  22         checkder_p.F
  23         compare_s1.F
  24         contact.f
  25         convert.f
  26         cored.f
  27         dihed_cons.F
  28         djacob.f
  29         econstr_local.F
  30         eigen.f
  31         elecont.f
  32         energy_split-sep.F
  33         entmcm.F
  34         fitsq.f
  35         gauss.f
  36         gen_rand_conf.F
  37         geomout.F
  38         gnmr1.f
  39         intcartderiv.F
  40         initialize_p.F
  41         int_to_cart.f
  42         intcor.f
  43         intlocal.f
  44         kinetic_lesyng.f
  45         lagrangian_lesyng.F
  46         local_move.f
  47         map.f
  48         matmult.f
  49         mc.F
  50         mcm.F
  51         MD_A-MTS.F
  52         minimize_p.F
  53         minim_mcmf.F
  54         misc.f
  55         moments.f
  56         MP.F
  57         MREMD.F
  58         muca_md.f
  59         parmread.F
  60         pinorm.f
  61         printmat.f
  62         prng_32.F
  63         q_measure.F
  64         randgens.f
  65         rattle.F
  66         readpdb.F
  67         readrtns.F
  68         refsys.f
  69         regularize.F
  70         rescode.f
  71         rmdd.f
  72         rmsd.F
  73         sc_move.F
  74         sort.f
  75         stochfric.F
  76         sumsld.f
  77         surfatom.f
  78         test.F
  79         timing.F
  80         thread.F
  81         unres.F
  82         ssMD.F
  83 )
  84
  85 set(UNRES_MD_SRC3
  86         energy_p_new_barrier.F
  87         energy_p_new-sep_barrier.F
  88         gradient_p.F )
  89
  90 set(UNRES_MD_PP_SRC
  91         cartder.F
  92         chainbuild.F
  93         checkder_p.F
  94         compare_s1.F
  95         dihed_cons.F
  96         econstr_local.F
  97         energy_p_new_barrier.F
  98         energy_p_new-sep_barrier.F
  99         energy_split-sep.F
 100         entmcm.F
 101         gen_rand_conf.F
 102         geomout.F
 103         gradient_p.F
 104         initialize_p.F
 105         intcartderiv.F
 106         lagrangian_lesyng.F
 107         mc.F
 108         mcm.F
 109         MD_A-MTS.F
 110         minimize_p.F
 111         minim_mcmf.F
 112         MP.F
 113         MREMD.F
 114         parmread.F
 115         prng_32.F
 116         q_measure1.F
 117         q_measure3.F
 118         q_measure.F
 119         rattle.F
 120         readpdb.F
 121         readrtns.F
 122         regularize.F
 123         rmsd.F
 124         sc_move.F
 125         stochfric.F
 126         test.F
 127         thread.F
 128         timing.F
 129         unres.F
 130         proc_proc.c
 131 )
 132
 133 #================================================
 134 # Set comipiler flags for different sourcefiles
 135 #================================================
 136 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 137   set(FFLAGS0 "-ip -w" )
 138   set(FFLAGS1 "-w -g -d2 -CA -CB" )
 139   set(FFLAGS2 "-w -g -00 ")
 140   #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
 141   set(FFLAGS3 "-w -ipo " )
 142 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 143   set(FFLAGS0 "-std=legacy -I. " )
 144   set(FFLAGS1 "-std=legacy -g -I. " )
 145   set(FFLAGS2 "-std=legacy -I. ")
 146   #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
 147   set(FFLAGS3 "-std=legacy -I. " )
 148 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 149
 150
 151 # Add MPI compiler flags
 152 if(UNRES_WITH_MPI)
 153   set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
 154   set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
 155   set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
 156   set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
 157 endif(UNRES_WITH_MPI)
 158
 159 set_property(SOURCE ${UNRES_MD_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
 160 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
 161 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
 162 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
 163
 164 #=========================================
 165 # Settings for GAB force field
 166 #=========================================
 167 if(UNRES_MD_FF STREQUAL "GAB" )
 168   # set preprocesor flags
 169   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC")
 170
 171 #=========================================
 172 #  Settings for E0LL2Y force field
 173 #=========================================
 174 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
 175   # set preprocesor flags
 176   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
 177 elseif(UNRES_MD_FF STREQUAL "4P")
 178   set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 179 endif(UNRES_MD_FF STREQUAL "GAB")
 180
 181 #=========================================
 182 # System specific flags
 183 #=========================================
 184 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 185   set(CPPFLAGS "${CPPFLAGS} -DLINUX")
 186 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 187
 188 #=========================================
 189 # Compiler specific flags
 190 #=========================================
 191
 192 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 193   # Add ifort preprocessor flags
 194   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 195 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 196   # Add new gfortran flags
 197   set(CPPFLAGS "${CPPFLAGS} -DG77")
 198 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 199   # Add old gfortran flags
 200   set(CPPFLAGS "${CPPFLAGS} -DG77")
 201 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 202
 203 #=========================================
 204 # Add MPI preprocessor flags
 205 #=========================================
 206 if (UNRES_WITH_MPI)
 207   set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
 208 endif(UNRES_WITH_MPI)
 209
 210 #=========================================
 211 # Add 64-bit specific preprocessor flags
 212 #=========================================
 213 if (architektura STREQUAL "64")
 214   set(CPPFLAGS "${CPPFLAGS} -DAMD64")
 215 endif (architektura STREQUAL "64")
 216
 217 #=========================================
 218 # Apply preprocesor flags to *.F files
 219 #=========================================
 220 set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
 221
 222
 223 #========================================
 224 #  Setting binary name
 225 #========================================
 226 if(UNRES_WITH_MPI)
 227   # binary with mpi
 228   set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 229 else(UNRES_WITH_MPI)
 230   # binary without mpi
 231   set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
 232 endif(UNRES_WITH_MPI)
 233
 234 #=========================================
 235 # cinfo.f workaround for cmake
 236 #=========================================
 237 # get the current date
 238 TODAY(DATE)
 239 # generate cinfo.f
 240
 241 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
 242 FILE(WRITE ${CINFO}
 243 "C CMake generated file
 244        subroutine cinfo
 245        include 'COMMON.IOUNITS'
 246        write(iout,*)'++++ Compile info ++++'
 247        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
 248 ")
 249
 250 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
 251 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
 252 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
 253 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
 254 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
 255 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
 256 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
 257
 258 FILE(APPEND ${CINFO}
 259 "       write(iout,*)'++++ End of compile info ++++'
 260        return
 261        end ")
 262
 263 # add include path
 264 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
 265
 266 #=========================================
 267 # Set full unres MD sources
 268 #=========================================
 269 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
 270
 271
 272 #=========================================
 273 # Build the binary
 274 #=========================================
 275 add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
 276 set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 277 set_property(TARGET UNRES_BIN-MD PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 278 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
 279
 280
 281 #=========================================
 282 # Link libraries
 283 #=========================================
 284 # link MPI library (libmpich.a)
 285 if(UNRES_WITH_MPI)
 286   target_link_libraries( UNRES_BIN-MD ${MPI_Fortran_LIBRARIES} )
 287 endif(UNRES_WITH_MPI)
 288 # link libxdrf.a
 289 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
 290 target_link_libraries( UNRES_BIN-MD xdrf )
 291
 292 #=========================================
 293 # Install Path
 294 #=========================================
 295 install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
 296
 297 #=========================================
 298 # TESTS
 299 #=========================================
 300
 301 #-- Copy all the data files from the test directory into the source directory
 302 #SET(UNRES_TEST_FILES
 303 #       ala10.inp
 304 #    )
 305
 306 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
 307 #      SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
 308 #      MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
 309 #      ADD_CUSTOM_COMMAND (
 310 #          TARGET     ${UNRES_BIN}
 311 #          POST_BUILD
 312 #          COMMAND    ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
 313 #      )
 314 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
 315
 316 #=========================================
 317 # Generate data test files
 318 #=========================================
 319 #  test_single_ala.sh
 320 #=========================================
 321
 322 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 323 "#!/bin/sh
 324 export POT=GB
 325 export PREFIX=ala10
 326 #-----------------------------------------------------------------------------
 327 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 328 #-----------------------------------------------------------------------------
 329 DD=${CMAKE_SOURCE_DIR}/PARAM
 330 export BONDPAR=$DD/bond.parm
 331 export THETPAR=$DD/thetaml.5parm
 332 export ROTPAR=$DD/scgauss.parm
 333 export TORPAR=$DD/torsion_631Gdp.parm
 334 export TORDPAR=$DD/torsion_double_631Gdp.parm
 335 export ELEPAR=$DD/electr_631Gdp.parm
 336 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
 337 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 338 export SCPPAR=$DD/scp.parm
 339 export SCCORPAR=$DD/sccor_pdb_shelly.dat
 340 export PATTERN=$DD/patterns.cart
 341 #-----------------------------------------------------------------------------
 342 $UNRES_BIN
 343 ")
 344
 345 #
 346 # File permissions workaround
 347 #
 348 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 349         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 350         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 351 )
 352
 353
 354
 355 #=========================================
 356 #  ala10.inp
 357 #=========================================
 358
 359 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
 360 "ala10 unblocked
 361 SEED=-1111333 MD ONE_LETTER rescale_mode=2
 362 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
 363 reset_moment=1000 reset_vel=1000
 364 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
 365 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
 366 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
 367 WVDWPP=0.11371 WHPB=1.00000                                                    &
 368 CUTOFF=7.00000 WCORR4=0.00000
 369 12
 370 XAAAAAAAAAAX
 371  0
 372  0
 373    90.0000   90.0000   90.0000  90.000   90.000   90.000   90.000   90.000
 374    90.0000   90.0000
 375   180.0000  180.0000  180.0000 180.000  180.000  180.000  180.000  180.000
 376   180.0000
 377   110.0000  110.0000  110.0000 100.000  110.000  100.000  110.000  110.000
 378   110.0000  110.0000
 379  -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
 380  -120.0000 -120.0000
 381 ")
 382
 383 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 384
 385 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 386         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 387
 388 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
 389         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 390
 391 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
 392         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 393
 394 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
 395         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 396
 397 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
 398         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 399
 400 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
 401         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 402
 403 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
 404         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 405
 406 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
 407         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 408
 409 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
 410         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 411
 412 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
 413         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 414
 415
 416 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 417         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 418
 419 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
 420         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 421
 422 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
 423         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 424
 425 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
 426         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 427
 428 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
 429         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 430         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 431 )
 432
 433 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
 434         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 435         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 436 )
 437
 438 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 439         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 440         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 441 )
 442
 443
 444
 445 #=========================================
 446 #  test_prota_E0LL2Y.sh
 447 #=========================================
 448
 449 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 450 "#!/bin/sh
 451 export POT=GB
 452 export FGPROCS=$2
 453 export PREFIX=$1
 454 #-----------------------------------------------------------------------------
 455 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 456 #-----------------------------------------------------------------------------
 457 DD=${CMAKE_SOURCE_DIR}/PARAM
 458 export BONDPAR=$DD/bond_AM1.parm
 459 export THETPAR=$DD/theta_abinitio.parm
 460 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
 461 export TORPAR=$DD/torsion_631Gdp.parm
 462 export TORDPAR=$DD/torsion_double_631Gdp.parm
 463 export ELEPAR=$DD/electr_631Gdp.parm
 464 export SIDEPAR=$DD/scinter_$POT.parm
 465 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 466 export SCPPAR=$DD/scp.parm
 467 export SCCORPAR=$DD/sccor_am1_pawel.dat
 468 export THETPARPDB=$DD/thetaml.5parm
 469 export ROTPARPDB=$DD/scgauss.parm
 470 export PATTERN=$DD/patterns.cart
 471 #-----------------------------------------------------------------------------
 472 echo CTEST_FULL_OUTPUT
 473 $UNRES_BIN
 474 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
 475 ")
 476
 477 #
 478 # File permissions workaround
 479 #
 480 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 481         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 482         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 483 )
 484
 485 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 486   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 487      MESSAGE (STATUS "LAM MPI library detected")
 488      set (boot_lam "-boot")
 489   else()
 490      set (boot_lam "")
 491   endif()
 492
 493
 494 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 495 "#!/bin/sh
 496 export POT=GB
 497 export FGPROCS=$2
 498 export PREFIX=$1
 499 #-----------------------------------------------------------------------------
 500 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 501 #-----------------------------------------------------------------------------
 502 DD=${CMAKE_SOURCE_DIR}/PARAM
 503 export BONDPAR=$DD/bond_AM1.parm
 504 export THETPAR=$DD/theta_abinitio.parm
 505 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
 506 export TORPAR=$DD/torsion_631Gdp.parm
 507 export TORDPAR=$DD/torsion_double_631Gdp.parm
 508 export ELEPAR=$DD/electr_631Gdp.parm
 509 export SIDEPAR=$DD/scinter_$POT.parm
 510 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 511 export SCPPAR=$DD/scp.parm
 512 export SCCORPAR=$DD/sccor_am1_pawel.dat
 513 export THETPARPDB=$DD/thetaml.5parm
 514 export ROTPARPDB=$DD/scgauss.parm
 515 export PATTERN=$DD/patterns.cart
 516 #-----------------------------------------------------------------------------
 517 echo CTEST_FULL_OUTPUT
 518 mpiexec ${boot_lam} -np $3 $UNRES_BIN | grep -v traj1file
 519 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
 520 ")
 521
 522 #
 523 # File permissions workaround
 524 #
 525 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 526         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 527         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 528 )
 529
 530
 531 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 532
 533
 534
 535 # Add tests
 536
 537 if(NOT UNRES_WITH_MPI)
 538
 539   if(UNRES_MD_FF STREQUAL "GAB")
 540     add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 541   endif(UNRES_MD_FF STREQUAL "GAB")
 542
 543   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 544     add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
 545     add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
 546     add_test(NAME UNRES_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
 547     add_test(NAME UNRES_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
 548     add_test(NAME UNRES_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
 549     add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
 550     add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
 551     add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
 552     add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1ei0_min 1 )
 553   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 554
 555 else(NOT UNRES_WITH_MPI)
 556
 557
 558   if(UNRES_MD_FF STREQUAL "GAB")
 559     add_test(NAME UNRES_MD_MPI_Ala10 COMMAND mpiexec ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 560   endif(UNRES_MD_FF STREQUAL "GAB")
 561
 562   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 563     add_test(NAME UNRES_ENE_prota COMMAND mpiexec ${boot_lam} -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
 564     add_test(NAME UNRES_ENE1_prota COMMAND mpiexec ${boot_lam} -np 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
 565     add_test(NAME UNRES_MIN_prota COMMAND mpiexec ${boot_lam} -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
 566     add_test(NAME UNRES_MIN_INT COMMAND mpiexec ${boot_lam} -np 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
 567     add_test(NAME UNRES_REGULAR COMMAND mpiexec ${boot_lam} -np 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
 568     add_test(NAME UNRES_MD_microcanonical COMMAND mpiexec ${boot_lam} -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
 569     add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
 570     add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
 571     add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
 572     add_test(NAME UNRES_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
 573     add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
 574   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 575
 576 endif(NOT UNRES_WITH_MPI)
 577