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 "${CPPFLAGS} -DG77")
 201 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
 202   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 203   FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 204   list(APPEND UNRES_MD_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
 205 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 206
 207 #=========================================
 208 # Add MPI preprocessor flags
 209 #=========================================
 210 if (UNRES_WITH_MPI)
 211   set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
 212 endif(UNRES_WITH_MPI)
 213
 214 #=========================================
 215 # Add 64-bit specific preprocessor flags
 216 #=========================================
 217 if (architektura STREQUAL "64")
 218   set(CPPFLAGS "${CPPFLAGS} -DAMD64")
 219 endif (architektura STREQUAL "64")
 220
 221 #=========================================
 222 # Apply preprocesor flags to *.F files
 223 #=========================================
 224 set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
 225
 226
 227 #========================================
 228 #  Setting binary name
 229 #========================================
 230 if(UNRES_WITH_MPI)
 231   # binary with mpi
 232   set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 233 else(UNRES_WITH_MPI)
 234   # binary without mpi
 235   set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
 236 endif(UNRES_WITH_MPI)
 237
 238 #=========================================
 239 # cinfo.f workaround for cmake
 240 #=========================================
 241 # get the current date
 242 TODAY(DATE)
 243 # generate cinfo.f
 244
 245 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
 246 FILE(WRITE ${CINFO}
 247 "C CMake generated file
 248        subroutine cinfo
 249        include 'COMMON.IOUNITS'
 250        write(iout,*)'++++ Compile info ++++'
 251        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
 252 ")
 253
 254 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
 255 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
 256 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
 257 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
 258 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
 259 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
 260 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
 261
 262 FILE(APPEND ${CINFO}
 263 "       write(iout,*)'++++ End of compile info ++++'
 264        return
 265        end ")
 266
 267 # add include path
 268 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
 269
 270 #=========================================
 271 # Set full unres MD sources
 272 #=========================================
 273 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
 274
 275
 276 #=========================================
 277 # Build the binary
 278 #=========================================
 279 add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
 280 set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 281 set_property(TARGET UNRES_BIN-MD PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 282 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
 283
 284
 285 #=========================================
 286 # Link libraries
 287 #=========================================
 288 # link MPI library (libmpich.a)
 289 if(UNRES_WITH_MPI)
 290   target_link_libraries( UNRES_BIN-MD ${MPI_Fortran_LIBRARIES} )
 291 endif(UNRES_WITH_MPI)
 292 # link libxdrf.a
 293 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
 294 target_link_libraries( UNRES_BIN-MD xdrf )
 295
 296 #=========================================
 297 # Install Path
 298 #=========================================
 299 install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
 300
 301 #=========================================
 302 # TESTS
 303 #=========================================
 304
 305 #-- Copy all the data files from the test directory into the source directory
 306 #SET(UNRES_TEST_FILES
 307 #       ala10.inp
 308 #    )
 309
 310 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
 311 #      SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
 312 #      MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
 313 #      ADD_CUSTOM_COMMAND (
 314 #          TARGET     ${UNRES_BIN}
 315 #          POST_BUILD
 316 #          COMMAND    ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
 317 #      )
 318 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
 319
 320 #=========================================
 321 # Generate data test files
 322 #=========================================
 323 #  test_single_ala.sh
 324 #=========================================
 325
 326 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 327 "#!/bin/sh
 328 export POT=GB
 329 export PREFIX=ala10
 330 #-----------------------------------------------------------------------------
 331 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 332 #-----------------------------------------------------------------------------
 333 DD=${CMAKE_SOURCE_DIR}/PARAM
 334 export BONDPAR=$DD/bond.parm
 335 export THETPAR=$DD/thetaml.5parm
 336 export ROTPAR=$DD/scgauss.parm
 337 export TORPAR=$DD/torsion_631Gdp.parm
 338 export TORDPAR=$DD/torsion_double_631Gdp.parm
 339 export ELEPAR=$DD/electr_631Gdp.parm
 340 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
 341 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 342 export SCPPAR=$DD/scp.parm
 343 export SCCORPAR=$DD/sccor_pdb_shelly.dat
 344 export PATTERN=$DD/patterns.cart
 345 #-----------------------------------------------------------------------------
 346 $UNRES_BIN
 347 ")
 348
 349 #
 350 # File permissions workaround
 351 #
 352 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 353         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 354         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 355 )
 356
 357
 358
 359 #=========================================
 360 #  ala10.inp
 361 #=========================================
 362
 363 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
 364 "ala10 unblocked
 365 SEED=-1111333 MD ONE_LETTER rescale_mode=2
 366 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
 367 reset_moment=1000 reset_vel=1000
 368 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
 369 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
 370 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
 371 WVDWPP=0.11371 WHPB=1.00000                                                    &
 372 CUTOFF=7.00000 WCORR4=0.00000
 373 12
 374 XAAAAAAAAAAX
 375  0
 376  0
 377    90.0000   90.0000   90.0000  90.000   90.000   90.000   90.000   90.000
 378    90.0000   90.0000
 379   180.0000  180.0000  180.0000 180.000  180.000  180.000  180.000  180.000
 380   180.0000
 381   110.0000  110.0000  110.0000 100.000  110.000  100.000  110.000  110.000
 382   110.0000  110.0000
 383  -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
 384  -120.0000 -120.0000
 385 ")
 386
 387 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 388
 389 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 390         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 391
 392 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
 393         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 394
 395 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
 396         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 397
 398 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
 399         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 400
 401 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
 402         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 403
 404 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
 405         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 406
 407 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
 408         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 409
 410 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
 411         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 412
 413 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
 414         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 415
 416 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
 417         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 418
 419
 420 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 421         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 422
 423 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
 424         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 425
 426 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
 427         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 428
 429 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
 430         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 431
 432 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
 433         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 434         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 435 )
 436
 437 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
 438         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 439         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 440 )
 441
 442 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 443         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 444         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 445 )
 446
 447 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 448         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 449
 450 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
 451         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 452
 453
 454
 455
 456 #=========================================
 457 #  test_prota_E0LL2Y.sh
 458 #=========================================
 459
 460 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 461 "#!/bin/sh
 462 export POT=GB
 463 export FGPROCS=$2
 464 export PREFIX=$1
 465 #-----------------------------------------------------------------------------
 466 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 467 #-----------------------------------------------------------------------------
 468 DD=${CMAKE_SOURCE_DIR}/PARAM
 469 export BONDPAR=$DD/bond_AM1.parm
 470 export THETPAR=$DD/theta_abinitio.parm
 471 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
 472 export TORPAR=$DD/torsion_631Gdp.parm
 473 export TORDPAR=$DD/torsion_double_631Gdp.parm
 474 export ELEPAR=$DD/electr_631Gdp.parm
 475 export SIDEPAR=$DD/scinter_$POT.parm
 476 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 477 export SCPPAR=$DD/scp.parm
 478 export SCCORPAR=$DD/sccor_am1_pawel.dat
 479 export THETPARPDB=$DD/thetaml.5parm
 480 export ROTPARPDB=$DD/scgauss.parm
 481 export PATTERN=$DD/patterns.cart
 482 #-----------------------------------------------------------------------------
 483 echo CTEST_FULL_OUTPUT
 484 $UNRES_BIN
 485 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
 486 ")
 487
 488 #
 489 # File permissions workaround
 490 #
 491 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 492         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 493         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 494 )
 495
 496 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 497   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 498      MESSAGE (STATUS "LAM MPI library detected")
 499      set (boot_lam "-boot")
 500   else()
 501      set (boot_lam "")
 502   endif()
 503
 504   if (UNRES_SRUN)
 505    set (np "-n")
 506    set (mpiexec "srun")
 507   elseif(UNRES_MPIRUN)
 508    set (np "-np")
 509    set (mpiexec "mpirun")
 510   else()
 511    set (np "-np")
 512    set (mpiexec "mpiexec")
 513   endif()
 514
 515
 516 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 517 "#!/bin/sh
 518 export POT=GB
 519 export FGPROCS=$2
 520 export PREFIX=$1
 521 #-----------------------------------------------------------------------------
 522 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 523 #-----------------------------------------------------------------------------
 524 DD=${CMAKE_SOURCE_DIR}/PARAM
 525 export BONDPAR=$DD/bond_AM1.parm
 526 export THETPAR=$DD/theta_abinitio.parm
 527 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
 528 export TORPAR=$DD/torsion_631Gdp.parm
 529 export TORDPAR=$DD/torsion_double_631Gdp.parm
 530 export ELEPAR=$DD/electr_631Gdp.parm
 531 export SIDEPAR=$DD/scinter_$POT.parm
 532 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 533 export SCPPAR=$DD/scp.parm
 534 export SCCORPAR=$DD/sccor_am1_pawel.dat
 535 export THETPARPDB=$DD/thetaml.5parm
 536 export ROTPARPDB=$DD/scgauss.parm
 537 export PATTERN=$DD/patterns.cart
 538 #-----------------------------------------------------------------------------
 539 echo CTEST_FULL_OUTPUT
 540 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
 541 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
 542 ")
 543
 544 #
 545 # File permissions workaround
 546 #
 547 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 548         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 549         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 550 )
 551
 552
 553 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 554
 555
 556
 557 # Add tests
 558
 559 if(NOT UNRES_WITH_MPI)
 560
 561   if(UNRES_MD_FF STREQUAL "GAB")
 562     add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 563   endif(UNRES_MD_FF STREQUAL "GAB")
 564
 565   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 566     add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
 567     add_test(NAME UNRES_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
 568     add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
 569     add_test(NAME UNRES_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
 570     add_test(NAME UNRES_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
 571     add_test(NAME UNRES_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
 572     add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
 573     add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
 574     add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
 575     add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1ei0_min 1 )
 576   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 577
 578 else(NOT UNRES_WITH_MPI)
 579
 580
 581   if(UNRES_MD_FF STREQUAL "GAB")
 582     add_test(NAME UNRES_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 583   endif(UNRES_MD_FF STREQUAL "GAB")
 584
 585   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 586     add_test(NAME UNRES_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
 587     add_test(NAME UNRES_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
 588     add_test(NAME UNRES_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
 589     add_test(NAME UNRES_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
 590     add_test(NAME UNRES_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
 591     add_test(NAME UNRES_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
 592     add_test(NAME UNRES_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
 593     add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
 594     add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
 595     add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
 596     add_test(NAME UNRES_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
 597     add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
 598   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 599
 600 endif(NOT UNRES_WITH_MPI)
 601