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 ${UNRES_MD_SRC0}
  49        fdisy.F90 fdiag.f90 machpd.f90
  50        quindibisectok.F90
  51        quindet2ok.F90)
  52 endif()
  53
  54 set(UNRES_MD_SRC1
  55         data/minim_data.F90
  56 )
  57
  58 set(UNRES_MD_SRC2
  59         minim.F90
  60         md_calc.F90
  61 )
  62
  63 set(UNRES_MD_SRC3
  64         io_config.F90
  65 )
  66
  67
  68 #================================================
  69 # Set compiler flags for different sourcefiles
  70 #================================================
  71 if (Fortran_COMPILER_NAME STREQUAL "ifort")
  72   set (CMAKE_Fortran_FLAGS_RELEASE " ")
  73   set (CMAKE_Fortran_FLAGS_DEBUG   "-O0 -g ")
  74 #  set(FFLAGS0 "-fpp -c -O3 -ip " )
  75   set(FFLAGS0 "-O3 -ip -fpp  -heap-arrays" )
  76 #  set(FFLAGS0 "-O0 -CB -CA -g" )
  77   set(FFLAGS1 "-fpp -c -O " )
  78   set(FFLAGS2 "-fpp -c -g -CA -CB ")
  79   set(FFLAGS3 "-fpp -c -g -O0 " )
  80 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
  81   set(FFLAGS0 "-std=legacy -I. " )
  82   set(FFLAGS1 "-std=legacy -g -I. " )
  83   set(FFLAGS2 "-std=legacy -I. ")
  84   set(FFLAGS3 "-std=legacy -I. " )
  85 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
  86
  87
  88 # Add MPI compiler flags
  89 if(UNRES_WITH_MPI)
  90   set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
  91   set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
  92   set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
  93   set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
  94 endif(UNRES_WITH_MPI)
  95
  96 set_property(SOURCE ${UNRES_MD_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
  97 set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
  98 set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
  99 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
 100
 101 #=========================================
 102 # Settings for GAB force field
 103 #=========================================
 104 if(UNRES_MD_FF STREQUAL "GAB" )
 105   # set preprocesor flags
 106   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC")
 107
 108 #=========================================
 109 #  Settings for E0LL2Y force field
 110 #=========================================
 111 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
 112   # set preprocesor flags
 113   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
 114
 115 #=========================================
 116 #  Settings for 4P force field
 117 #=========================================
 118 elseif(UNRES_MD_FF STREQUAL "4P")
 119   set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 120 endif(UNRES_MD_FF STREQUAL "GAB")
 121
 122 if(UNRES_NEWGRAD)
 123  set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG ")
 124 endif()
 125
 126
 127 #=========================================
 128 # System specific flags
 129 #=========================================
 130 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 131   set(CPPFLAGS "${CPPFLAGS} -DLINUX")
 132 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 133
 134 #=========================================
 135 # Compiler specific flags
 136 #=========================================
 137
 138 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 139   # Add ifort preprocessor flags
 140   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 141 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 142   # Add new gfortran flags
 143   set(CPPFLAGS "${CPPFLAGS} -DG77")
 144 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 145   # Add old gfortran flags
 146   set(CPPFLAGS "${CPPFLAGS} -DG77")
 147 elseif (Fortran_COMPILER_NAME STREQUAL "pgF90")
 148   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 149   FILE(COPY ${CMAKE_SOURCE_DIR}/source/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 150   list(APPEND UNRES_MD_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
 151 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 152
 153 #=========================================
 154 # Add MPI preprocessor flags
 155 #=========================================
 156 if (UNRES_WITH_MPI)
 157   set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
 158 endif(UNRES_WITH_MPI)
 159
 160 #=========================================
 161 # Add 64-bit specific preprocessor flags
 162 #=========================================
 163 if (architektura STREQUAL "64")
 164   set(CPPFLAGS "${CPPFLAGS} -DAMD64")
 165 endif (architektura STREQUAL "64")
 166
 167
 168 #========================================
 169 #  Setting binary name
 170 #========================================
 171 if(UNRES_WITH_MPI)
 172   # binary with mpi
 173   if(UNRES_NEWGRAD)
 174    set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_NEWGRAD.exe")
 175   else()
 176    set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 177   endif()
 178 else(UNRES_WITH_MPI)
 179   # binary without mpi
 180   if(UNRES_NEWGRAD)
 181    set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}_NEWGRAD.exe")
 182   else()
 183    set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
 184   endif()
 185 endif(UNRES_WITH_MPI)
 186
 187 #=========================================
 188 # cinfo.F90 workaround for cmake
 189 #=========================================
 190 # get the current date
 191 TODAY(DATE)
 192 # generate cinfo.F90
 193
 194 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90")
 195 FILE(WRITE ${CINFO}
 196 "! CMake generated file cinfo.F90
 197        subroutine cinfo
 198        use io_units
 199        write(iout,*)'++++ Compile info ++++'
 200        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
 201 ")
 202
 203 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
 204 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
 205 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
 206 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
 207 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
 208 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
 209 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
 210
 211 FILE(APPEND ${CINFO}
 212 "       write(iout,*)'++++ End of compile info ++++'
 213        return
 214        end ")
 215
 216 # add include path
 217 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 PROPERTY COMPILE_FLAGS "${FFLAGS} -I${CMAKE_CURRENT_SOURCE_DIR}")
 218
 219 #=========================================
 220 # Set full unres MD sources
 221 #=========================================
 222 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC1} ${UNRES_MD_SRC2} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 )
 223 set_property(SOURCE ${UNRES_MD_SRCS} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
 224
 225 #=========================================
 226 # Build the binary
 227 #=========================================
 228 add_executable(UNRES_BIN ${UNRES_MD_SRCS} )
 229 set_target_properties(UNRES_BIN PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 230 set_property(TARGET UNRES_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 231
 232
 233 #=========================================
 234 # Link libraries
 235 #=========================================
 236 # link MPI library (libmpich.a)
 237
 238 if(UNRES_WITH_MPI)
 239   target_link_libraries( UNRES_BIN ${MPI_Fortran_LIBRARIES} )
 240 endif(UNRES_WITH_MPI)
 241 # link libxdrf.a
 242 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
 243 target_link_libraries( UNRES_BIN xdrf )
 244
 245 #=========================================
 246 # Install Path
 247 #=========================================
 248 install(TARGETS UNRES_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
 249
 250 #=========================================
 251 # TESTS
 252 #=========================================
 253
 254 #-- Copy all the data files from the test directory into the source directory
 255 #SET(UNRES_TEST_FILES
 256 #       ala10.inp
 257 #    )
 258
 259 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
 260 #      SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
 261 #      MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
 262 #      ADD_CUSTOM_COMMAND (
 263 #          TARGET     ${UNRES_BIN}
 264 #          POST_BUILD
 265 #          COMMAND    ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
 266 #      )
 267 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
 268
 269 #=========================================
 270 # Generate data test files
 271 #=========================================
 272 #  test_single_ala.sh
 273 #=========================================
 274
 275 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 276 "#!/bin/sh
 277 export POT=GB
 278 export PREFIX=ala10
 279 #-----------------------------------------------------------------------------
 280 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 281 #-----------------------------------------------------------------------------
 282 DD=${CMAKE_SOURCE_DIR}/PARAM
 283 export BONDPAR=$DD/bond.parm
 284 export THETPAR=$DD/thetaml.5parm
 285 export ROTPAR=$DD/scgauss.parm
 286 export TORPAR=$DD/torsion_631Gdp.parm
 287 export TORDPAR=$DD/torsion_double_631Gdp.parm
 288 export ELEPAR=$DD/electr_631Gdp.parm
 289 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
 290 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 291 export SCPPAR=$DD/scp.parm
 292 export SCCORPAR=$DD/sccor_pdb_shelly.dat
 293 export PATTERN=$DD/patterns.cart
 294 #-----------------------------------------------------------------------------
 295 $UNRES_BIN
 296 ")
 297
 298 #
 299 # File permissions workaround
 300 #
 301 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 302         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 303         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 304 )
 305
 306
 307
 308 #=========================================
 309 #  ala10.inp
 310 #=========================================
 311
 312 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
 313 "ala10 unblocked
 314 SEED=-1111333 MD ONE_LETTER rescale_mode=2
 315 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
 316 reset_moment=1000 reset_vel=1000
 317 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
 318 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
 319 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
 320 WVDWPP=0.11371 WHPB=1.00000                                                    &
 321 CUTOFF=7.00000 WCORR4=0.00000
 322 12
 323 XAAAAAAAAAAX
 324  0
 325  0
 326    90.0000   90.0000   90.0000  90.000   90.000   90.000   90.000   90.000
 327    90.0000   90.0000
 328   180.0000  180.0000  180.0000 180.000  180.000  180.000  180.000  180.000
 329   180.0000
 330   110.0000  110.0000  110.0000 100.000  110.000  100.000  110.000  110.000
 331   110.0000  110.0000
 332  -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
 333  -120.0000 -120.0000
 334 ")
 335
 336 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 337
 338 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 339         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 340
 341 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
 342         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 343
 344 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
 345         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 346
 347 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
 348         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 349
 350 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
 351         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 352
 353 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
 354         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 355
 356 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
 357         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 358
 359 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
 360         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 361
 362 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
 363         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 364
 365 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
 366         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 367
 368
 369 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 370         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 371
 372 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
 373         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 374
 375 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
 376         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 377
 378 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
 379         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 380
 381 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
 382         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 383         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 384 )
 385
 386 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
 387         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 388         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 389 )
 390
 391 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 392         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 393         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 394 )
 395
 396
 397
 398 #=========================================
 399 #  test_prota_E0LL2Y.sh
 400 #=========================================
 401
 402 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 403 "#!/bin/sh
 404 export POT=GB
 405 export FGPROCS=$2
 406 export PREFIX=$1
 407 #-----------------------------------------------------------------------------
 408 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 409 #-----------------------------------------------------------------------------
 410 DD=${CMAKE_SOURCE_DIR}/PARAM
 411 export BONDPAR=$DD/bond_AM1.parm
 412 export THETPAR=$DD/theta_abinitio.parm
 413 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
 414 export TORPAR=$DD/torsion_631Gdp.parm
 415 export TORDPAR=$DD/torsion_double_631Gdp.parm
 416 export ELEPAR=$DD/electr_631Gdp.parm
 417 export SIDEPAR=$DD/scinter_$POT.parm
 418 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 419 export SCPPAR=$DD/scp.parm
 420 export SCCORPAR=$DD/sccor_am1_pawel.dat
 421 export THETPARPDB=$DD/thetaml.5parm
 422 export ROTPARPDB=$DD/scgauss.parm
 423 export PATTERN=$DD/patterns.cart
 424 #-----------------------------------------------------------------------------
 425 echo CTEST_FULL_OUTPUT
 426 $UNRES_BIN
 427 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
 428 ")
 429
 430 #
 431 # File permissions workaround
 432 #
 433 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 434         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 435         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 436 )
 437
 438 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 439   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 440      MESSAGE (STATUS "LAM MPI library detected")
 441      set (boot_lam "-boot")
 442   else()
 443      set (boot_lam "")
 444   endif()
 445
 446   if (UNRES_SRUN)
 447    set (np "-n")
 448    set (mpiexec "srun")
 449   elseif(UNRES_MPIRUN)
 450    set (np "-np")
 451    set (mpiexec "mpirun")
 452   else()
 453    set (np "-np")
 454    set (mpiexec "mpiexec")
 455   endif()
 456
 457
 458 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 459 "#!/bin/sh
 460 export POT=GB
 461 export FGPROCS=$2
 462 export PREFIX=$1
 463 #-----------------------------------------------------------------------------
 464 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 465 #-----------------------------------------------------------------------------
 466 DD=${CMAKE_SOURCE_DIR}/PARAM
 467 export BONDPAR=$DD/bond_AM1.parm
 468 export THETPAR=$DD/theta_abinitio.parm
 469 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
 470 export TORPAR=$DD/torsion_631Gdp.parm
 471 export TORDPAR=$DD/torsion_double_631Gdp.parm
 472 export ELEPAR=$DD/electr_631Gdp.parm
 473 export SIDEPAR=$DD/scinter_$POT.parm
 474 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 475 export SCPPAR=$DD/scp.parm
 476 export SCCORPAR=$DD/sccor_am1_pawel.dat
 477 export THETPARPDB=$DD/thetaml.5parm
 478 export ROTPARPDB=$DD/scgauss.parm
 479 export PATTERN=$DD/patterns.cart
 480 #-----------------------------------------------------------------------------
 481 echo CTEST_FULL_OUTPUT
 482 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
 483 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
 484 ")
 485
 486 #
 487 # File permissions workaround
 488 #
 489 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 490         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 491         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 492 )
 493
 494
 495 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 496
 497
 498
 499 # Add tests
 500
 501 if(NOT UNRES_WITH_MPI)
 502
 503   if(UNRES_MD_FF STREQUAL "GAB")
 504     add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 505   endif(UNRES_MD_FF STREQUAL "GAB")
 506
 507   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 508     add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
 509     add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
 510     add_test(NAME UNRES_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
 511     add_test(NAME UNRES_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
 512     add_test(NAME UNRES_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
 513     add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
 514     add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
 515     add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
 516     add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1ei0_min 1 )
 517   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 518
 519 else(NOT UNRES_WITH_MPI)
 520
 521
 522   if(UNRES_MD_FF STREQUAL "GAB")
 523     add_test(NAME UNRES_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 524   endif(UNRES_MD_FF STREQUAL "GAB")
 525
 526   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 527     add_test(NAME UNRES_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
 528     add_test(NAME UNRES_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
 529     add_test(NAME UNRES_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
 530     add_test(NAME UNRES_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
 531     add_test(NAME UNRES_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
 532     add_test(NAME UNRES_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
 533     add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
 534     add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
 535     add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
 536     add_test(NAME UNRES_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
 537     add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
 538   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 539
 540 endif(NOT UNRES_WITH_MPI)
 541