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 ${UNRES_MD_SRC0}
  49        fdisy.F90 fdiag.F90 machpd.F90
  50        quindibisectok.F90
  51        quindet2ok.F90)
  52 endif()
  53
  54 set(UNRES_MD_SRC1
  55         data/minim_data.F90
  56 )
  57
  58 set(UNRES_MD_SRC2
  59         minim.F90
  60         md_calc.F90
  61 )
  62
  63 set(UNRES_MD_SRC3
  64         io_config.F90
  65 )
  66
  67
  68 #================================================
  69 # Set compiler flags for different sourcefiles
  70 #================================================
  71 if (Fortran_COMPILER_NAME STREQUAL "ifort")
  72   set (CMAKE_Fortran_FLAGS_RELEASE " ")
  73   set (CMAKE_Fortran_FLAGS_DEBUG   "-O0 -g -traceback")
  74 #  set(FFLAGS0 "-fpp -c -CB -g -ip " )
  75   set(FFLAGS0 "-O3 -g -ip -fpp   -mcmodel=large" )
  76 #  set(FFLAGS0 "-O0 -CB -CA -g" )
  77   set(FFLAGS1 "-fpp -c -O " )
  78   set(FFLAGS2 "-fpp -c -g -CA -CB ")
  79   set(FFLAGS3 "-fpp -c -g -O0 " )
  80 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
  81   set(FFLAGS0 "-std=legacy -I. " )
  82   set(FFLAGS1 "-std=legacy -g -I. " )
  83   set(FFLAGS2 "-std=legacy -I. ")
  84   set(FFLAGS3 "-std=legacy -I. " )
  85 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
  86
  87
  88 # Add MPI compiler flags
  89 if(UNRES_WITH_MPI)
  90   set(FFLAGS0 "${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 ${FFLAGS3} )
 100
 101 #=========================================
 102 # Settings for GAB force field
 103 #=========================================
 104 if(UNRES_MD_FF STREQUAL "GAB" )
 105   # set preprocesor flags
 106   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC")
 107
 108 #=========================================
 109 #  Settings for E0LL2Y force field
 110 #=========================================
 111 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
 112   # set preprocesor flags
 113   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
 114 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
 115   # set preprocesor flags
 116   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0  -DNEWCORR -DCORRCD" )
 117
 118
 119 #=========================================
 120 #  Settings for 4P force field
 121 #=========================================
 122 elseif(UNRES_MD_FF STREQUAL "4P")
 123   set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 124 endif(UNRES_MD_FF STREQUAL "GAB")
 125
 126 if(UNRES_NEWGRAD)
 127 # set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG ")
 128 set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG -DSC_END")
 129 endif()
 130 # set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG ")
 131
 132
 133 #=========================================
 134 # System specific flags
 135 #=========================================
 136 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 137   set(CPPFLAGS "${CPPFLAGS} -DLINUX")
 138 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 139
 140 #=========================================
 141 # Compiler specific flags
 142 #=========================================
 143
 144 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 145   # Add ifort preprocessor flags
 146   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 147 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 148   # Add new gfortran flags
 149   set(CPPFLAGS "${CPPFLAGS} -DG77")
 150 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 151   # Add old gfortran flags
 152   set(CPPFLAGS "${CPPFLAGS} -DG77")
 153 elseif (Fortran_COMPILER_NAME STREQUAL "pgF90")
 154   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 155   FILE(COPY ${CMAKE_SOURCE_DIR}/source/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 156   list(APPEND UNRES_MD_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
 157 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 158
 159 #=========================================
 160 # Add MPI preprocessor flags
 161 #=========================================
 162 if (UNRES_WITH_MPI)
 163   set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
 164 endif(UNRES_WITH_MPI)
 165
 166 #=========================================
 167 # Add 64-bit specific preprocessor flags
 168 #=========================================
 169 if (architektura STREQUAL "64")
 170   set(CPPFLAGS "${CPPFLAGS} -DAMD64")
 171 endif (architektura STREQUAL "64")
 172
 173
 174 #========================================
 175 #  Setting binary name
 176 #========================================
 177 if(UNRES_WITH_MPI)
 178   # binary with mpi
 179   if(UNRES_NEWGRAD)
 180    set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_NEWGRAD.exe")
 181   else()
 182    set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 183   endif()
 184 else(UNRES_WITH_MPI)
 185   # binary without mpi
 186   if(UNRES_NEWGRAD)
 187    set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}_NEWGRAD.exe")
 188   else()
 189    set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
 190   endif()
 191 endif(UNRES_WITH_MPI)
 192
 193 #=========================================
 194 # cinfo.F90 workaround for cmake
 195 #=========================================
 196 # get the current date
 197 TODAY(DATE)
 198 # generate cinfo.F90
 199
 200 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90")
 201 FILE(WRITE ${CINFO}
 202 "! CMake generated file cinfo.F90
 203        subroutine cinfo
 204        use io_units
 205        write(iout,*)'++++ Compile info ++++'
 206        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
 207 ")
 208
 209 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
 210 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
 211 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
 212 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
 213 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
 214 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
 215 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
 216
 217 FILE(APPEND ${CINFO}
 218 "       write(iout,*)'++++ End of compile info ++++'
 219        return
 220        end ")
 221
 222 # add include path
 223 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 PROPERTY COMPILE_FLAGS "${FFLAGS} -I${CMAKE_CURRENT_SOURCE_DIR}")
 224
 225 #=========================================
 226 # Set full unres MD sources
 227 #=========================================
 228 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC1} ${UNRES_MD_SRC2} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 )
 229 set_property(SOURCE ${UNRES_MD_SRCS} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
 230
 231 #=========================================
 232 # Build the binary
 233 #=========================================
 234 add_executable(UNRES_BIN ${UNRES_MD_SRCS} )
 235 set_target_properties(UNRES_BIN PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 236 set_property(TARGET UNRES_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 237
 238
 239 #=========================================
 240 # Link libraries
 241 #=========================================
 242 # link MPI library (libmpich.a)
 243
 244 if(UNRES_WITH_MPI)
 245   target_link_libraries( UNRES_BIN ${MPI_Fortran_LIBRARIES} )
 246 endif(UNRES_WITH_MPI)
 247 # link libxdrf.a
 248 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
 249 target_link_libraries( UNRES_BIN xdrf )
 250
 251 #=========================================
 252 # Install Path
 253 #=========================================
 254 install(TARGETS UNRES_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
 255
 256 #=========================================
 257 # TESTS
 258 #=========================================
 259
 260 #-- Copy all the data files from the test directory into the source directory
 261 #SET(UNRES_TEST_FILES
 262 #       ala10.inp
 263 #    )
 264
 265 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
 266 #      SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
 267 #      MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
 268 #      ADD_CUSTOM_COMMAND (
 269 #          TARGET     ${UNRES_BIN}
 270 #          POST_BUILD
 271 #          COMMAND    ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
 272 #      )
 273 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
 274
 275 #=========================================
 276 # Generate data test files
 277 #=========================================
 278 #  test_single_ala.sh
 279 #=========================================
 280
 281 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 282 "#!/bin/sh
 283 export POT=GB
 284 export PREFIX=ala10
 285 #-----------------------------------------------------------------------------
 286 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 287 #-----------------------------------------------------------------------------
 288 DD=${CMAKE_SOURCE_DIR}/PARAM
 289 export BONDPAR=$DD/bond.parm
 290 export THETPAR=$DD/thetaml.5parm
 291 export ROTPAR=$DD/scgauss.parm
 292 export TORPAR=$DD/torsion_631Gdp.parm
 293 export TORDPAR=$DD/torsion_double_631Gdp.parm
 294 export ELEPAR=$DD/electr_631Gdp.parm
 295 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
 296 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 297 export SCPPAR=$DD/scp.parm
 298 export SCCORPAR=$DD/sccor_pdb_shelly.dat
 299 export PATTERN=$DD/patterns.cart
 300 #-----------------------------------------------------------------------------
 301 $UNRES_BIN
 302 ")
 303
 304 #
 305 # File permissions workaround
 306 #
 307 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 308         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 309         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 310 )
 311
 312
 313
 314 #=========================================
 315 #  ala10.inp
 316 #=========================================
 317
 318 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
 319 "ala10 unblocked
 320 SEED=-1111333 MD ONE_LETTER rescale_mode=2
 321 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
 322 reset_moment=1000 reset_vel=1000
 323 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
 324 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
 325 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
 326 WVDWPP=0.11371 WHPB=1.00000                                                    &
 327 CUTOFF=7.00000 WCORR4=0.00000
 328 12
 329 XAAAAAAAAAAX
 330  0
 331  0
 332    90.0000   90.0000   90.0000  90.000   90.000   90.000   90.000   90.000
 333    90.0000   90.0000
 334   180.0000  180.0000  180.0000 180.000  180.000  180.000  180.000  180.000
 335   180.0000
 336   110.0000  110.0000  110.0000 100.000  110.000  100.000  110.000  110.000
 337   110.0000  110.0000
 338  -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
 339  -120.0000 -120.0000
 340 ")
 341
 342 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 343
 344 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 345         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 346
 347 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
 348         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 349
 350 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
 351         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 352
 353 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
 354         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 355
 356 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
 357         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 358
 359 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
 360         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 361
 362 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
 363         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 364
 365 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
 366         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 367
 368 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
 369         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 370
 371 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
 372         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 373
 374
 375 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 376         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 377
 378 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
 379         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 380
 381 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
 382         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 383
 384 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
 385         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 386
 387 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
 388         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 389         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 390 )
 391
 392 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
 393         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 394         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 395 )
 396
 397 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 398         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 399         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 400 )
 401
 402
 403
 404 #=========================================
 405 #  test_prota_E0LL2Y.sh
 406 #=========================================
 407
 408 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 409 "#!/bin/sh
 410 export POT=GB
 411 export FGPROCS=$2
 412 export PREFIX=$1
 413 #-----------------------------------------------------------------------------
 414 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 415 #-----------------------------------------------------------------------------
 416 DD=${CMAKE_SOURCE_DIR}/PARAM
 417 export BONDPAR=$DD/bond_AM1.parm
 418 export THETPAR=$DD/theta_abinitio.parm
 419 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
 420 export TORPAR=$DD/torsion_631Gdp.parm
 421 export TORDPAR=$DD/torsion_double_631Gdp.parm
 422 export ELEPAR=$DD/electr_631Gdp.parm
 423 export SIDEPAR=$DD/scinter_$POT.parm
 424 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 425 export SCPPAR=$DD/scp.parm
 426 export SCCORPAR=$DD/sccor_am1_pawel.dat
 427 export THETPARPDB=$DD/thetaml.5parm
 428 export ROTPARPDB=$DD/scgauss.parm
 429 export PATTERN=$DD/patterns.cart
 430 #-----------------------------------------------------------------------------
 431 echo CTEST_FULL_OUTPUT
 432 $UNRES_BIN
 433 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
 434 ")
 435
 436 #
 437 # File permissions workaround
 438 #
 439 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 440         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 441         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 442 )
 443
 444 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 445   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 446      MESSAGE (STATUS "LAM MPI library detected")
 447      set (boot_lam "-boot")
 448   else()
 449      set (boot_lam "")
 450   endif()
 451
 452   if (UNRES_SRUN)
 453    set (np "-n")
 454    set (mpiexec "srun")
 455   elseif(UNRES_MPIRUN)
 456    set (np "-np")
 457    set (mpiexec "mpirun")
 458   else()
 459    set (np "-np")
 460    set (mpiexec "mpiexec")
 461   endif()
 462
 463
 464 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 465 "#!/bin/sh
 466 export POT=GB
 467 export FGPROCS=$2
 468 export PREFIX=$1
 469 #-----------------------------------------------------------------------------
 470 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 471 #-----------------------------------------------------------------------------
 472 DD=${CMAKE_SOURCE_DIR}/PARAM
 473 export BONDPAR=$DD/bond_AM1.parm
 474 export THETPAR=$DD/theta_abinitio.parm
 475 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
 476 export TORPAR=$DD/torsion_631Gdp.parm
 477 export TORDPAR=$DD/torsion_double_631Gdp.parm
 478 export ELEPAR=$DD/electr_631Gdp.parm
 479 export SIDEPAR=$DD/scinter_$POT.parm
 480 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 481 export SCPPAR=$DD/scp.parm
 482 export SCCORPAR=$DD/sccor_am1_pawel.dat
 483 export THETPARPDB=$DD/thetaml.5parm
 484 export ROTPARPDB=$DD/scgauss.parm
 485 export PATTERN=$DD/patterns.cart
 486 #-----------------------------------------------------------------------------
 487 echo CTEST_FULL_OUTPUT
 488 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
 489 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
 490 ")
 491
 492 #
 493 # File permissions workaround
 494 #
 495 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 496         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 497         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 498 )
 499
 500
 501 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 502
 503
 504
 505 # Add tests
 506
 507 if(NOT UNRES_WITH_MPI)
 508
 509   if(UNRES_MD_FF STREQUAL "GAB")
 510     add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 511     add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
 512   endif(UNRES_MD_FF STREQUAL "GAB")
 513
 514   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 515     add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
 516     add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
 517     add_test(NAME UNRES_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
 518     add_test(NAME UNRES_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
 519     add_test(NAME UNRES_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
 520     add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
 521     add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
 522     add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
 523     add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1ei0_min 1 )
 524   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 525
 526 else(NOT UNRES_WITH_MPI)
 527
 528
 529   if(UNRES_MD_FF STREQUAL "GAB")
 530     add_test(NAME UNRES_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 531     add_test(NAME UNRES_M_CHECKGRAD1_homology COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh Ts866_checkgrad_full 1 )
 532   endif(UNRES_MD_FF STREQUAL "GAB")
 533
 534   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 535     add_test(NAME UNRES_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
 536     add_test(NAME UNRES_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
 537     add_test(NAME UNRES_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
 538     add_test(NAME UNRES_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
 539     add_test(NAME UNRES_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
 540     add_test(NAME UNRES_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
 541     add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
 542     add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
 543     add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
 544     add_test(NAME UNRES_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
 545     add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
 546   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 547
 548 endif(NOT UNRES_WITH_MPI)
 549
 550
 551