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 "${UNRES_MDM_PP_SRC} prng_32.F")
 158 endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
 159
 160
 161 #================================================
 162 # Set comipiler flags for different sourcefiles
 163 #================================================
 164 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 165   set(FFLAGS0 "-ip -w" )
 166   set(FFLAGS1 "-w -g -d2 -CA -CB" )
 167   set(FFLAGS2 "-w -g -00 ")
 168   set(FFLAGS3 "-w -ipo " )
 169 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 170   set(FFLAGS0 "-std=legacy -I. " )
 171   set(FFLAGS1 "-std=legacy -g -I. " )
 172   set(FFLAGS2 "-std=legacy -I. ")
 173   set(FFLAGS3 "-std=legacy -I. " )
 174 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 175
 176
 177 # Add MPI compiler flags
 178 if(UNRES_WITH_MPI)
 179   set(FFLAGS0 "${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 "${CPPFLAGS} -DG77")
 229 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 230
 231
 232 #=========================================
 233 # Add MPI preprocessor flags
 234 #=========================================
 235 if (UNRES_WITH_MPI)
 236   set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
 237 endif(UNRES_WITH_MPI)
 238
 239
 240 #=========================================
 241 # add 64-bit specific preprocessor flags
 242 #=========================================
 243 if (architektura STREQUAL "64")
 244   set(CPPFLAGS "${CPPFLAGS} -DAMD64")
 245 endif (architektura STREQUAL "64")
 246
 247
 248
 249 # Apply preprocesor flags to *.F files
 250 set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
 251
 252 # Apply preprocesor flags to proc_proc.c
 253 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" )
 254
 255
 256 #========================================
 257 #  Setting binary name
 258 #========================================
 259 if(UNRES_WITH_MPI)
 260   # binary with mpi
 261   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 262 else(UNRES_WITH_MPI)
 263   # binary without mpi
 264   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
 265 endif(UNRES_WITH_MPI)
 266
 267 #=========================================
 268 # cinfo.f workaround for cmake
 269 #=========================================
 270 # get the current date
 271 TODAY(DATE)
 272 # generate cinfo.f
 273 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
 274 FILE(WRITE ${CINFO}
 275 "C CMake generated file
 276        subroutine cinfo
 277        include 'COMMON.IOUNITS'
 278        write(iout,*)'++++ Compile info ++++'
 279        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
 280 ")
 281
 282 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
 283 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
 284 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
 285 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
 286 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
 287 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
 288 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
 289
 290 FILE(APPEND ${CINFO}
 291 "       write(iout,*)'++++ End of compile info ++++'
 292        return
 293        end ")
 294
 295
 296 # add include path
 297 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
 298
 299 #=========================================
 300 # Set full unres MD-M sources
 301 #=========================================
 302 set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c )
 303
 304 #=========================================
 305 # Build the binary
 306 #=========================================
 307 add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
 308 set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 309 set_property(TARGET UNRES_BIN-MD-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 310 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
 311
 312 #=========================================
 313 # Link libraries
 314 #=========================================
 315 # link MPI library (libmpich.a)
 316 if(UNRES_WITH_MPI)
 317   target_link_libraries( UNRES_BIN-MD-M ${MPI_Fortran_LIBRARIES} )
 318 endif(UNRES_WITH_MPI)
 319 # link libxdrf.a
 320 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
 321 target_link_libraries( UNRES_BIN-MD-M xdrf )
 322
 323 #=========================================
 324 # Install Path
 325 #=========================================
 326 install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
 327
 328 #=========================================
 329 # TESTS
 330 #=========================================
 331
 332 #=========================================
 333 # Generate data test files
 334 #=========================================
 335 #  test_single_ala.sh
 336 #=========================================
 337
 338 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 339 "#!/bin/sh
 340 export POT=GB
 341 export PREFIX=ala10
 342 #-----------------------------------------------------------------------------
 343 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 344 #-----------------------------------------------------------------------------
 345 DD=${CMAKE_SOURCE_DIR}/PARAM
 346 export BONDPAR=$DD/bond.parm
 347 export THETPAR=$DD/thetaml.5parm
 348 export ROTPAR=$DD/scgauss.parm
 349 export TORPAR=$DD/torsion_631Gdp.parm
 350 export TORDPAR=$DD/torsion_double_631Gdp.parm
 351 export ELEPAR=$DD/electr_631Gdp.parm
 352 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
 353 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 354 export SCPPAR=$DD/scp.parm
 355 export SCCORPAR=$DD/sccor_pdb_shelly.dat
 356 export PATTERN=$DD/patterns.cart
 357 #-----------------------------------------------------------------------------
 358 $UNRES_BIN
 359 ")
 360
 361 #
 362 # File permissions workaround
 363 #
 364 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 365         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 366         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 367 )
 368
 369
 370
 371 #=========================================
 372 #  ala10.inp
 373 #=========================================
 374
 375 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
 376 "ala10 unblocked
 377 SEED=-1111333 MD ONE_LETTER rescale_mode=2
 378 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
 379 reset_moment=1000 reset_vel=1000
 380 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
 381 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
 382 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
 383 WVDWPP=0.11371 WHPB=1.00000                                                    &
 384 CUTOFF=7.00000 WCORR4=0.00000
 385 12
 386 XAAAAAAAAAAX
 387  0
 388  0
 389    90.0000   90.0000   90.0000  90.000   90.000   90.000   90.000   90.000
 390    90.0000   90.0000
 391   180.0000  180.0000  180.0000 180.000  180.000  180.000  180.000  180.000
 392   180.0000
 393   110.0000  110.0000  110.0000 100.000  110.000  100.000  110.000  110.000
 394   110.0000  110.0000
 395  -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
 396  -120.0000 -120.0000
 397 ")
 398
 399 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 400
 401 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 402         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 403
 404 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
 405         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 406
 407 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
 408         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 409
 410 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
 411         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 412
 413 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
 414         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 415
 416 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
 417         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 418
 419 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
 420         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 421
 422 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
 423         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 424
 425 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
 426         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 427
 428 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
 429         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 430
 431
 432 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 433         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 434
 435 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
 436         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 437
 438 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
 439         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 440
 441 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
 442         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 443
 444 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ber.inp
 445         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 446
 447 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ene.inp
 448         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 449
 450 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-lang.inp
 451         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 452
 453 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-micro.inp
 454         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 455
 456 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-min.inp
 457         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 458
 459 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
 460         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 461         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 462 )
 463
 464 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
 465         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 466         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 467 )
 468
 469 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 470         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 471         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 472 )
 473
 474
 475
 476 #=========================================
 477 #  test_prota_E0LL2Y.sh
 478 #=========================================
 479
 480 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 481 "#!/bin/sh
 482 export POT=GB
 483 export FGPROCS=$2
 484 export PREFIX=$1
 485 #-----------------------------------------------------------------------------
 486 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 487 #-----------------------------------------------------------------------------
 488 DD=${CMAKE_SOURCE_DIR}/PARAM
 489 export BONDPAR=$DD/bond_AM1.parm
 490 export THETPAR=$DD/theta_abinitio.parm
 491 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
 492 export TORPAR=$DD/torsion_631Gdp.parm
 493 export TORDPAR=$DD/torsion_double_631Gdp.parm
 494 export ELEPAR=$DD/electr_631Gdp.parm
 495 export SIDEPAR=$DD/scinter_$POT.parm
 496 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 497 export SCPPAR=$DD/scp.parm
 498 export SCCORPAR=$DD/sccor_am1_pawel.dat
 499 export THETPARPDB=$DD/thetaml.5parm
 500 export ROTPARPDB=$DD/scgauss.parm
 501 export PATTERN=$DD/patterns.cart
 502 #-----------------------------------------------------------------------------
 503 echo CTEST_FULL_OUTPUT
 504 $UNRES_BIN
 505 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
 506 ")
 507
 508 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 509   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 510      MESSAGE (STATUS "LAM MPI library detected")
 511      set (boot_lam "-boot")
 512   else()
 513      set (boot_lam "")
 514   endif()
 515
 516   if (UNRES_SRUN)
 517    set (np "-n")
 518    set (mpiexec "srun")
 519   elseif(UNRES_MPIRUN)
 520    set (np "-np")
 521    set (mpiexec "mpirun")
 522   else()
 523    set (np "-np")
 524    set (mpiexec "mpiexec")
 525   endif()
 526
 527
 528 #
 529 # File permissions workaround
 530 #
 531 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 532         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 533         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 534 )
 535
 536 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 537 "#!/bin/sh
 538 export POT=GB
 539 export FGPROCS=$2
 540 export PREFIX=$1
 541 #-----------------------------------------------------------------------------
 542 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 543 #-----------------------------------------------------------------------------
 544 DD=${CMAKE_SOURCE_DIR}/PARAM
 545 export BONDPAR=$DD/bond_AM1.parm
 546 export THETPAR=$DD/theta_abinitio.parm
 547 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
 548 export TORPAR=$DD/torsion_631Gdp.parm
 549 export TORDPAR=$DD/torsion_double_631Gdp.parm
 550 export ELEPAR=$DD/electr_631Gdp.parm
 551 export SIDEPAR=$DD/scinter_$POT.parm
 552 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 553 export SCPPAR=$DD/scp.parm
 554 export SCCORPAR=$DD/sccor_am1_pawel.dat
 555 export THETPARPDB=$DD/thetaml.5parm
 556 export ROTPARPDB=$DD/scgauss.parm
 557 export PATTERN=$DD/patterns.cart
 558 #-----------------------------------------------------------------------------
 559 echo CTEST_FULL_OUTPUT
 560 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
 561 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
 562 ")
 563
 564 #
 565 # File permissions workaround
 566 #
 567 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 568         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 569         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 570 )
 571
 572
 573 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 574
 575
 576
 577 # Add tests
 578
 579 if(NOT UNRES_WITH_MPI)
 580
 581   if(UNRES_MD_FF STREQUAL "GAB")
 582     add_test(NAME UNRES_M_MD_Ala10 COMMAND sh ${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_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
 587     add_test(NAME UNRES_M_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
 588     add_test(NAME UNRES_M_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
 589     add_test(NAME UNRES_M_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
 590     add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
 591     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
 592 #no NH in MD-M
 593 #    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
 594     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
 595     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ene 1 )
 596     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-min 1 )
 597     add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-micro 1 )
 598     add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ber 1 )
 599     add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-lang 1 )
 600   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 601
 602 else(NOT UNRES_WITH_MPI)
 603
 604
 605   if(UNRES_MD_FF STREQUAL "GAB")
 606     add_test(NAME UNRES_M_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${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 ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
 611     add_test(NAME UNRES_M_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
 612     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 )
 613     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 )
 614     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 )
 615     add_test(NAME UNRES_M_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
 616     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
 617 # no NH in src_MD-M code
 618 #    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
 619     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
 620     add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
 621     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
 622     add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
 623     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
 624     add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
 625     add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
 626     add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
 627
 628   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 629
 630 endif(NOT UNRES_WITH_MPI)
 631