source/unres/CMakeLists.txt

   1 #
   2 # CMake project file for UNRES
   3 #
   4
   5 enable_language (Fortran)
   6
   7 #================================
   8 # Set source file lists for different compilation flags
   9 #================================
  10 set(UNRES_MD_SRC0
  11          data/names.f90
  12          data/io_units.f90
  13          data/calc_data.f90
  14          data/compare_data.f90
  15          data/control_data.f90
  16          data/CSA_data.f90
  17          data/energy_data.f90
  18          data/geometry_data.f90
  19          data/map_data.f90
  20          data/MCM_data.f90
  21          data/MD_data.f90
  22          data/MPI_data.f90
  23          data/REMD_data.f90
  24          data/comm_local.f90
  25          prng_32.f90
  26          math.f90
  27          random.f90
  28          geometry.f90
  29          io_base.f90
  30          energy.f90
  31          check_bond.f90
  32          control.F90
  33          MPI.f90
  34          regularize.f90
  35          compare.F90
  36          map.f90
  37          muca_md.f90
  38          MCM_MD.f90
  39          io.f90
  40          MREMD.f90
  41          CSA.f90
  42          unres.f90
  43          MD.f90
  44          REMD.f90
  45 )
  46
  47 if(UNRES_NEWGRAD)
  48  set(UNRES_MD_SRC0 ${UNRES_MD_SRC0}
  49        fdisy.f90 fdiag.f90 machpd.f90
  50        quindibisectok.F90
  51        quindet2ok.F90)
  52 endif()
  53
  54 set(UNRES_MD_SRC1
  55         data/minim_data.f90
  56 )
  57
  58 set(UNRES_MD_SRC2
  59         minim.f90
  60         md_calc.f90
  61 )
  62
  63 set(UNRES_MD_SRC3
  64         io_config.f90
  65 )
  66
  67
  68 #================================================
  69 # Set compiler flags for different sourcefiles
  70 #================================================
  71 if (Fortran_COMPILER_NAME STREQUAL "ifort")
  72   set (CMAKE_Fortran_FLAGS_RELEASE " ")
  73   set (CMAKE_Fortran_FLAGS_DEBUG   "-O0 -g ")
  74 #  set(FFLAGS0 "-fpp -c -O3 -ip " )
  75   set(FFLAGS0 "-CB -g -ip -fpp" )
  76   set(FFLAGS1 "-fpp -c -O " )
  77   set(FFLAGS2 "-fpp -c -g -CA -CB ")
  78   set(FFLAGS3 "-fpp -c -g -O0 " )
  79 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
  80   set(FFLAGS0 "-std=legacy -I. " )
  81   set(FFLAGS1 "-std=legacy -g -I. " )
  82   set(FFLAGS2 "-std=legacy -I. ")
  83   set(FFLAGS3 "-std=legacy -I. " )
  84 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
  85
  86
  87 # Add MPI compiler flags
  88 if(UNRES_WITH_MPI)
  89   set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
  90   set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
  91   set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
  92   set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
  93 endif(UNRES_WITH_MPI)
  94
  95 set_property(SOURCE ${UNRES_MD_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
  96 set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
  97 set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
  98 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
  99
 100 #=========================================
 101 # Settings for GAB force field
 102 #=========================================
 103 if(UNRES_MD_FF STREQUAL "GAB" )
 104   # set preprocesor flags
 105   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC")
 106
 107 #=========================================
 108 #  Settings for E0LL2Y force field
 109 #=========================================
 110 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
 111   # set preprocesor flags
 112   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
 113
 114 #=========================================
 115 #  Settings for 4P force field
 116 #=========================================
 117 elseif(UNRES_MD_FF STREQUAL "4P")
 118   set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 119 endif(UNRES_MD_FF STREQUAL "GAB")
 120
 121 if(UNRES_NEWGRAD)
 122  set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG ")
 123 endif()
 124
 125
 126 #=========================================
 127 # System specific flags
 128 #=========================================
 129 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 130   set(CPPFLAGS "${CPPFLAGS} -DLINUX")
 131 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 132
 133 #=========================================
 134 # Compiler specific flags
 135 #=========================================
 136
 137 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 138   # Add ifort preprocessor flags
 139   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 140 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 141   # Add new gfortran flags
 142   set(CPPFLAGS "${CPPFLAGS} -DG77")
 143 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 144   # Add old gfortran flags
 145   set(CPPFLAGS "${CPPFLAGS} -DG77")
 146 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
 147   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 148   FILE(COPY ${CMAKE_SOURCE_DIR}/source/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 149   list(APPEND UNRES_MD_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
 150 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 151
 152 #=========================================
 153 # Add MPI preprocessor flags
 154 #=========================================
 155 if (UNRES_WITH_MPI)
 156   set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
 157 endif(UNRES_WITH_MPI)
 158
 159 #=========================================
 160 # Add 64-bit specific preprocessor flags
 161 #=========================================
 162 if (architektura STREQUAL "64")
 163   set(CPPFLAGS "${CPPFLAGS} -DAMD64")
 164 endif (architektura STREQUAL "64")
 165
 166
 167 #========================================
 168 #  Setting binary name
 169 #========================================
 170 if(UNRES_WITH_MPI)
 171   # binary with mpi
 172   if(UNRES_NEWGRAD)
 173    set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_NEWGRAD.exe")
 174   else()
 175    set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 176   endif()
 177 else(UNRES_WITH_MPI)
 178   # binary without mpi
 179   if(UNRES_NEWGRAD)
 180    set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}_NEWGRAD.exe")
 181   else()
 182    set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
 183   endif()
 184 endif(UNRES_WITH_MPI)
 185
 186 #=========================================
 187 # cinfo.f90 workaround for cmake
 188 #=========================================
 189 # get the current date
 190 TODAY(DATE)
 191 # generate cinfo.f90
 192
 193 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90")
 194 FILE(WRITE ${CINFO}
 195 "! CMake generated file cinfo.f90
 196        subroutine cinfo
 197        use io_units
 198        write(iout,*)'++++ Compile info ++++'
 199        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
 200 ")
 201
 202 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
 203 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
 204 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
 205 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
 206 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
 207 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
 208 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
 209
 210 FILE(APPEND ${CINFO}
 211 "       write(iout,*)'++++ End of compile info ++++'
 212        return
 213        end ")
 214
 215 # add include path
 216 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90 PROPERTY COMPILE_FLAGS "${FFLAGS} -I${CMAKE_CURRENT_SOURCE_DIR}")
 217
 218 #=========================================
 219 # Set full unres MD sources
 220 #=========================================
 221 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC1} ${UNRES_MD_SRC2} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90 )
 222 set_property(SOURCE ${UNRES_MD_SRCS} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
 223
 224 #=========================================
 225 # Build the binary
 226 #=========================================
 227 add_executable(UNRES_BIN ${UNRES_MD_SRCS} )
 228 set_target_properties(UNRES_BIN PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 229 set_property(TARGET UNRES_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 230
 231
 232 #=========================================
 233 # Link libraries
 234 #=========================================
 235 # link MPI library (libmpich.a)
 236
 237 if(UNRES_WITH_MPI)
 238   target_link_libraries( UNRES_BIN ${MPI_Fortran_LIBRARIES} )
 239 endif(UNRES_WITH_MPI)
 240 # link libxdrf.a
 241 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
 242 target_link_libraries( UNRES_BIN xdrf )
 243
 244 #=========================================
 245 # Install Path
 246 #=========================================
 247 install(TARGETS UNRES_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
 248
 249 #=========================================
 250 # TESTS
 251 #=========================================
 252
 253 #-- Copy all the data files from the test directory into the source directory
 254 #SET(UNRES_TEST_FILES
 255 #       ala10.inp
 256 #    )
 257
 258 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
 259 #      SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
 260 #      MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
 261 #      ADD_CUSTOM_COMMAND (
 262 #          TARGET     ${UNRES_BIN}
 263 #          POST_BUILD
 264 #          COMMAND    ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
 265 #      )
 266 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
 267
 268 #=========================================
 269 # Generate data test files
 270 #=========================================
 271 #  test_single_ala.sh
 272 #=========================================
 273
 274 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 275 "#!/bin/sh
 276 export POT=GB
 277 export PREFIX=ala10
 278 #-----------------------------------------------------------------------------
 279 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 280 #-----------------------------------------------------------------------------
 281 DD=${CMAKE_SOURCE_DIR}/PARAM
 282 export BONDPAR=$DD/bond.parm
 283 export THETPAR=$DD/thetaml.5parm
 284 export ROTPAR=$DD/scgauss.parm
 285 export TORPAR=$DD/torsion_631Gdp.parm
 286 export TORDPAR=$DD/torsion_double_631Gdp.parm
 287 export ELEPAR=$DD/electr_631Gdp.parm
 288 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
 289 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 290 export SCPPAR=$DD/scp.parm
 291 export SCCORPAR=$DD/sccor_pdb_shelly.dat
 292 export PATTERN=$DD/patterns.cart
 293 #-----------------------------------------------------------------------------
 294 $UNRES_BIN
 295 ")
 296
 297 #
 298 # File permissions workaround
 299 #
 300 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 301         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 302         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 303 )
 304
 305
 306
 307 #=========================================
 308 #  ala10.inp
 309 #=========================================
 310
 311 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
 312 "ala10 unblocked
 313 SEED=-1111333 MD ONE_LETTER rescale_mode=2
 314 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
 315 reset_moment=1000 reset_vel=1000
 316 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
 317 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
 318 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
 319 WVDWPP=0.11371 WHPB=1.00000                                                    &
 320 CUTOFF=7.00000 WCORR4=0.00000
 321 12
 322 XAAAAAAAAAAX
 323  0
 324  0
 325    90.0000   90.0000   90.0000  90.000   90.000   90.000   90.000   90.000
 326    90.0000   90.0000
 327   180.0000  180.0000  180.0000 180.000  180.000  180.000  180.000  180.000
 328   180.0000
 329   110.0000  110.0000  110.0000 100.000  110.000  100.000  110.000  110.000
 330   110.0000  110.0000
 331  -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
 332  -120.0000 -120.0000
 333 ")
 334
 335 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 336
 337 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 338         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 339
 340 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
 341         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 342
 343 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
 344         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 345
 346 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
 347         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 348
 349 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
 350         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 351
 352 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
 353         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 354
 355 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
 356         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 357
 358 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
 359         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 360
 361 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
 362         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 363
 364 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
 365         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 366
 367
 368 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 369         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 370
 371 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
 372         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 373
 374 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
 375         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 376
 377 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
 378         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 379
 380 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
 381         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 382         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 383 )
 384
 385 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
 386         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 387         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 388 )
 389
 390 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 391         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 392         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 393 )
 394
 395
 396
 397 #=========================================
 398 #  test_prota_E0LL2Y.sh
 399 #=========================================
 400
 401 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 402 "#!/bin/sh
 403 export POT=GB
 404 export FGPROCS=$2
 405 export PREFIX=$1
 406 #-----------------------------------------------------------------------------
 407 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 408 #-----------------------------------------------------------------------------
 409 DD=${CMAKE_SOURCE_DIR}/PARAM
 410 export BONDPAR=$DD/bond_AM1.parm
 411 export THETPAR=$DD/theta_abinitio.parm
 412 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
 413 export TORPAR=$DD/torsion_631Gdp.parm
 414 export TORDPAR=$DD/torsion_double_631Gdp.parm
 415 export ELEPAR=$DD/electr_631Gdp.parm
 416 export SIDEPAR=$DD/scinter_$POT.parm
 417 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 418 export SCPPAR=$DD/scp.parm
 419 export SCCORPAR=$DD/sccor_am1_pawel.dat
 420 export THETPARPDB=$DD/thetaml.5parm
 421 export ROTPARPDB=$DD/scgauss.parm
 422 export PATTERN=$DD/patterns.cart
 423 #-----------------------------------------------------------------------------
 424 echo CTEST_FULL_OUTPUT
 425 $UNRES_BIN
 426 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
 427 ")
 428
 429 #
 430 # File permissions workaround
 431 #
 432 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 433         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 434         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 435 )
 436
 437 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 438   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 439      MESSAGE (STATUS "LAM MPI library detected")
 440      set (boot_lam "-boot")
 441   else()
 442      set (boot_lam "")
 443   endif()
 444
 445   if (UNRES_SRUN)
 446    set (np "-n")
 447    set (mpiexec "srun")
 448   elseif(UNRES_MPIRUN)
 449    set (np "-np")
 450    set (mpiexec "mpirun")
 451   else()
 452    set (np "-np")
 453    set (mpiexec "mpiexec")
 454   endif()
 455
 456
 457 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 458 "#!/bin/sh
 459 export POT=GB
 460 export FGPROCS=$2
 461 export PREFIX=$1
 462 #-----------------------------------------------------------------------------
 463 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 464 #-----------------------------------------------------------------------------
 465 DD=${CMAKE_SOURCE_DIR}/PARAM
 466 export BONDPAR=$DD/bond_AM1.parm
 467 export THETPAR=$DD/theta_abinitio.parm
 468 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
 469 export TORPAR=$DD/torsion_631Gdp.parm
 470 export TORDPAR=$DD/torsion_double_631Gdp.parm
 471 export ELEPAR=$DD/electr_631Gdp.parm
 472 export SIDEPAR=$DD/scinter_$POT.parm
 473 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 474 export SCPPAR=$DD/scp.parm
 475 export SCCORPAR=$DD/sccor_am1_pawel.dat
 476 export THETPARPDB=$DD/thetaml.5parm
 477 export ROTPARPDB=$DD/scgauss.parm
 478 export PATTERN=$DD/patterns.cart
 479 #-----------------------------------------------------------------------------
 480 echo CTEST_FULL_OUTPUT
 481 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
 482 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
 483 ")
 484
 485 #
 486 # File permissions workaround
 487 #
 488 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 489         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 490         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 491 )
 492
 493
 494 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 495
 496
 497
 498 # Add tests
 499
 500 if(NOT UNRES_WITH_MPI)
 501
 502   if(UNRES_MD_FF STREQUAL "GAB")
 503     add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 504   endif(UNRES_MD_FF STREQUAL "GAB")
 505
 506   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 507     add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
 508     add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
 509     add_test(NAME UNRES_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
 510     add_test(NAME UNRES_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
 511     add_test(NAME UNRES_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
 512     add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
 513     add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
 514     add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
 515     add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1ei0_min 1 )
 516   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 517
 518 else(NOT UNRES_WITH_MPI)
 519
 520
 521   if(UNRES_MD_FF STREQUAL "GAB")
 522     add_test(NAME UNRES_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 523   endif(UNRES_MD_FF STREQUAL "GAB")
 524
 525   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 526     add_test(NAME UNRES_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
 527     add_test(NAME UNRES_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
 528     add_test(NAME UNRES_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
 529     add_test(NAME UNRES_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
 530     add_test(NAME UNRES_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
 531     add_test(NAME UNRES_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
 532     add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
 533     add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
 534     add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
 535     add_test(NAME UNRES_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
 536     add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
 537   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 538
 539 endif(NOT UNRES_WITH_MPI)
 540