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          inform.F90
  26          keys.F90
  27          math2.F90
  28          iounit.F90
  29          linmin.F90
  30          minima.F90
  31          output.F90
  32          scales.F90
  33          search.F90
  34          optsave_dum.F90
  35          prng_32.F90
  36          math.F90
  37          random.F90
  38          geometry.F90
  39          io_base.F90
  40          energy.F90
  41          check_bond.F90
  42          control.F90
  43          MPI.F90
  44          regularize.F90
  45          compare.F90
  46          map.F90
  47          muca_md.F90
  48          MCM_MD.F90
  49          io.F90
  50          MREMD.F90
  51          CSA.F90
  52          unres.F90
  53          MD.F90
  54          REMD.F90
  55 )
  56
  57 if(UNRES_NEWGRAD)
  58  set(UNRES_MD_SRC0 ${UNRES_MD_SRC0}
  59        fdisy.F90 fdiag.F90 machpd.F90
  60        quindibisectok.F90
  61        quindet2ok.F90)
  62 endif()
  63
  64 set(UNRES_MD_SRC1
  65         data/minim_data.F90
  66 )
  67
  68 set(UNRES_MD_SRC2
  69         minim.F90
  70         md_calc.F90
  71 )
  72
  73 set(UNRES_MD_SRC3
  74         io_config.F90
  75 )
  76
  77
  78 #================================================
  79 # Set compiler flags for different sourcefiles
  80 #================================================
  81 if (Fortran_COMPILER_NAME STREQUAL "ifort")
  82   set (CMAKE_Fortran_FLAGS_RELEASE " ")
  83   set (CMAKE_Fortran_FLAGS_DEBUG   "-O0 -g -traceback")
  84 #  set(FFLAGS0 "-fpp -c -CB -g -ip " )
  85   set(FFLAGS0 "-CB -g -ip -fpp   -mcmodel=large" )
  86 #  set(FFLAGS0 "-O0 -CB -CA -g" )
  87   set(FFLAGS1 "-fpp -c -O " )
  88   set(FFLAGS2 "-fpp -c -g -CA -CB ")
  89   set(FFLAGS3 "-fpp -c -g -O0 " )
  90 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
  91   set(FFLAGS0 "-std=legacy -I. " )
  92   set(FFLAGS1 "-std=legacy -g -I. " )
  93   set(FFLAGS2 "-std=legacy -I. ")
  94   set(FFLAGS3 "-std=legacy -I. " )
  95 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
  96
  97
  98 # Add MPI compiler flags
  99 if(UNRES_WITH_MPI)
 100   set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
 101   set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
 102   set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
 103   set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
 104 endif(UNRES_WITH_MPI)
 105
 106 set_property(SOURCE ${UNRES_MD_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
 107 set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
 108 set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
 109 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
 110
 111 #=========================================
 112 # Settings for GAB force field
 113 #=========================================
 114 if(UNRES_MD_FF STREQUAL "GAB" )
 115   # set preprocesor flags
 116   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC")
 117
 118 #=========================================
 119 #  Settings for E0LL2Y force field
 120 #=========================================
 121 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
 122   # set preprocesor flags
 123   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
 124 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
 125   # set preprocesor flags
 126   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0  -DNEWCORR -DCORRCD" )
 127
 128
 129 #=========================================
 130 #  Settings for 4P force field
 131 #=========================================
 132 elseif(UNRES_MD_FF STREQUAL "4P")
 133   set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 134 endif(UNRES_MD_FF STREQUAL "GAB")
 135
 136 if(UNRES_NEWGRAD)
 137 # set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG ")
 138 set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG -DSC_END -DLBFGS")
 139 endif()
 140 # set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG ")
 141
 142
 143 #=========================================
 144 # System specific flags
 145 #=========================================
 146 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 147   set(CPPFLAGS "${CPPFLAGS} -DLINUX")
 148 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 149
 150 #=========================================
 151 # Compiler specific flags
 152 #=========================================
 153
 154 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 155   # Add ifort preprocessor flags
 156   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 157 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 158   # Add new gfortran flags
 159   set(CPPFLAGS "${CPPFLAGS} -DG77")
 160 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 161   # Add old gfortran flags
 162   set(CPPFLAGS "${CPPFLAGS} -DG77")
 163 elseif (Fortran_COMPILER_NAME STREQUAL "pgF90")
 164   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 165   FILE(COPY ${CMAKE_SOURCE_DIR}/source/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 166   list(APPEND UNRES_MD_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
 167 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 168
 169 #=========================================
 170 # Add MPI preprocessor flags
 171 #=========================================
 172 if (UNRES_WITH_MPI)
 173   set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
 174 endif(UNRES_WITH_MPI)
 175
 176 #=========================================
 177 # Add 64-bit specific preprocessor flags
 178 #=========================================
 179 if (architektura STREQUAL "64")
 180   set(CPPFLAGS "${CPPFLAGS} -DAMD64")
 181 endif (architektura STREQUAL "64")
 182
 183
 184 #========================================
 185 #  Setting binary name
 186 #========================================
 187 if(UNRES_WITH_MPI)
 188   # binary with mpi
 189   if(UNRES_NEWGRAD)
 190    set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_NEWGRAD.exe")
 191   else()
 192    set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 193   endif()
 194 else(UNRES_WITH_MPI)
 195   # binary without mpi
 196   if(UNRES_NEWGRAD)
 197    set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}_NEWGRAD.exe")
 198   else()
 199    set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
 200   endif()
 201 endif(UNRES_WITH_MPI)
 202
 203 #=========================================
 204 # cinfo.F90 workaround for cmake
 205 #=========================================
 206 # get the current date
 207 TODAY(DATE)
 208 # generate cinfo.F90
 209
 210 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90")
 211 FILE(WRITE ${CINFO}
 212 "! CMake generated file cinfo.F90
 213        subroutine cinfo
 214        use io_units
 215        write(iout,*)'++++ Compile info ++++'
 216        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
 217 ")
 218
 219 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
 220 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
 221 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
 222 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
 223 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
 224 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
 225 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
 226
 227 FILE(APPEND ${CINFO}
 228 "       write(iout,*)'++++ End of compile info ++++'
 229        return
 230        end ")
 231
 232 # add include path
 233 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 PROPERTY COMPILE_FLAGS "${FFLAGS} -I${CMAKE_CURRENT_SOURCE_DIR}")
 234
 235 #=========================================
 236 # Set full unres MD sources
 237 #=========================================
 238 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC1} ${UNRES_MD_SRC2} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 )
 239 set_property(SOURCE ${UNRES_MD_SRCS} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
 240
 241 #=========================================
 242 # Build the binary
 243 #=========================================
 244 add_executable(UNRES_BIN ${UNRES_MD_SRCS} )
 245 set_target_properties(UNRES_BIN PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 246 set_property(TARGET UNRES_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 247
 248
 249 #=========================================
 250 # Link libraries
 251 #=========================================
 252 # link MPI library (libmpich.a)
 253
 254 if(UNRES_WITH_MPI)
 255   target_link_libraries( UNRES_BIN ${MPI_Fortran_LIBRARIES} )
 256 endif(UNRES_WITH_MPI)
 257 # link libxdrf.a
 258 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
 259 target_link_libraries( UNRES_BIN xdrf )
 260
 261 #=========================================
 262 # Install Path
 263 #=========================================
 264 install(TARGETS UNRES_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
 265
 266 #=========================================
 267 # TESTS
 268 #=========================================
 269
 270 #-- Copy all the data files from the test directory into the source directory
 271 #SET(UNRES_TEST_FILES
 272 #       ala10.inp
 273 #    )
 274
 275 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
 276 #      SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
 277 #      MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
 278 #      ADD_CUSTOM_COMMAND (
 279 #          TARGET     ${UNRES_BIN}
 280 #          POST_BUILD
 281 #          COMMAND    ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
 282 #      )
 283 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
 284
 285 #=========================================
 286 # Generate data test files
 287 #=========================================
 288 #  test_single_ala.sh
 289 #=========================================
 290
 291 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 292 "#!/bin/sh
 293 export POT=GB
 294 export PREFIX=ala10
 295 #-----------------------------------------------------------------------------
 296 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 297 #-----------------------------------------------------------------------------
 298 DD=${CMAKE_SOURCE_DIR}/PARAM
 299 export BONDPAR=$DD/bond.parm
 300 export THETPAR=$DD/thetaml.5parm
 301 export ROTPAR=$DD/scgauss.parm
 302 export TORPAR=$DD/torsion_631Gdp.parm
 303 export TORDPAR=$DD/torsion_double_631Gdp.parm
 304 export ELEPAR=$DD/electr_631Gdp.parm
 305 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
 306 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 307 export SCPPAR=$DD/scp.parm
 308 export SCCORPAR=$DD/sccor_pdb_shelly.dat
 309 export PATTERN=$DD/patterns.cart
 310 #-----------------------------------------------------------------------------
 311 $UNRES_BIN
 312 ")
 313
 314 #
 315 # File permissions workaround
 316 #
 317 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 318         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 319         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 320 )
 321
 322
 323
 324 #=========================================
 325 #  ala10.inp
 326 #=========================================
 327
 328 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
 329 "ala10 unblocked
 330 SEED=-1111333 MD ONE_LETTER rescale_mode=2
 331 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
 332 reset_moment=1000 reset_vel=1000
 333 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
 334 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
 335 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
 336 WVDWPP=0.11371 WHPB=1.00000                                                    &
 337 CUTOFF=7.00000 WCORR4=0.00000
 338 12
 339 XAAAAAAAAAAX
 340  0
 341  0
 342    90.0000   90.0000   90.0000  90.000   90.000   90.000   90.000   90.000
 343    90.0000   90.0000
 344   180.0000  180.0000  180.0000 180.000  180.000  180.000  180.000  180.000
 345   180.0000
 346   110.0000  110.0000  110.0000 100.000  110.000  100.000  110.000  110.000
 347   110.0000  110.0000
 348  -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
 349  -120.0000 -120.0000
 350 ")
 351
 352 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 353
 354 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 355         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 356
 357 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
 358         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 359
 360 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
 361         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 362
 363 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
 364         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 365
 366 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
 367         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 368
 369 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
 370         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 371
 372 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
 373         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 374
 375 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
 376         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 377
 378 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
 379         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 380
 381 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
 382         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 383
 384
 385 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 386         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 387
 388 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
 389         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 390
 391 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
 392         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 393
 394 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
 395         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 396
 397 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
 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 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
 403         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 404         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 405 )
 406
 407 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 408         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 409         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 410 )
 411
 412
 413
 414 #=========================================
 415 #  test_prota_E0LL2Y.sh
 416 #=========================================
 417
 418 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 419 "#!/bin/sh
 420 export POT=GB
 421 export FGPROCS=$2
 422 export PREFIX=$1
 423 #-----------------------------------------------------------------------------
 424 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 425 #-----------------------------------------------------------------------------
 426 DD=${CMAKE_SOURCE_DIR}/PARAM
 427 export BONDPAR=$DD/bond_AM1.parm
 428 export THETPAR=$DD/theta_abinitio.parm
 429 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
 430 export TORPAR=$DD/torsion_631Gdp.parm
 431 export TORDPAR=$DD/torsion_double_631Gdp.parm
 432 export ELEPAR=$DD/electr_631Gdp.parm
 433 export SIDEPAR=$DD/scinter_$POT.parm
 434 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 435 export SCPPAR=$DD/scp.parm
 436 export SCCORPAR=$DD/sccor_am1_pawel.dat
 437 export THETPARPDB=$DD/thetaml.5parm
 438 export ROTPARPDB=$DD/scgauss.parm
 439 export PATTERN=$DD/patterns.cart
 440 #-----------------------------------------------------------------------------
 441 echo CTEST_FULL_OUTPUT
 442 $UNRES_BIN
 443 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
 444 ")
 445
 446 #
 447 # File permissions workaround
 448 #
 449 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 450         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 451         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 452 )
 453
 454 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 455   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 456      MESSAGE (STATUS "LAM MPI library detected")
 457      set (boot_lam "-boot")
 458   else()
 459      set (boot_lam "")
 460   endif()
 461
 462   if (UNRES_SRUN)
 463    set (np "-n")
 464    set (mpiexec "srun")
 465   elseif(UNRES_MPIRUN)
 466    set (np "-np")
 467    set (mpiexec "mpirun")
 468   else()
 469    set (np "-np")
 470    set (mpiexec "mpiexec")
 471   endif()
 472
 473
 474 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 475 "#!/bin/sh
 476 export POT=GB
 477 export FGPROCS=$2
 478 export PREFIX=$1
 479 #-----------------------------------------------------------------------------
 480 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 481 #-----------------------------------------------------------------------------
 482 DD=${CMAKE_SOURCE_DIR}/PARAM
 483 export BONDPAR=$DD/bond_AM1.parm
 484 export THETPAR=$DD/theta_abinitio.parm
 485 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
 486 export TORPAR=$DD/torsion_631Gdp.parm
 487 export TORDPAR=$DD/torsion_double_631Gdp.parm
 488 export ELEPAR=$DD/electr_631Gdp.parm
 489 export SIDEPAR=$DD/scinter_$POT.parm
 490 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 491 export SCPPAR=$DD/scp.parm
 492 export SCCORPAR=$DD/sccor_am1_pawel.dat
 493 export THETPARPDB=$DD/thetaml.5parm
 494 export ROTPARPDB=$DD/scgauss.parm
 495 export PATTERN=$DD/patterns.cart
 496 #-----------------------------------------------------------------------------
 497 echo CTEST_FULL_OUTPUT
 498 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
 499 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
 500 ")
 501
 502 #
 503 # File permissions workaround
 504 #
 505 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 506         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 507         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 508 )
 509
 510
 511 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 512
 513
 514
 515 # Add tests
 516
 517 if(NOT UNRES_WITH_MPI)
 518
 519   if(UNRES_MD_FF STREQUAL "GAB")
 520     add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 521     add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
 522   endif(UNRES_MD_FF STREQUAL "GAB")
 523
 524   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 525     add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
 526     add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
 527     add_test(NAME UNRES_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
 528     add_test(NAME UNRES_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
 529     add_test(NAME UNRES_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
 530     add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
 531     add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
 532     add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
 533     add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1ei0_min 1 )
 534   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 535
 536 else(NOT UNRES_WITH_MPI)
 537
 538
 539   if(UNRES_MD_FF STREQUAL "GAB")
 540     add_test(NAME UNRES_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 541     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 )
 542   endif(UNRES_MD_FF STREQUAL "GAB")
 543
 544   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 545     add_test(NAME UNRES_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
 546     add_test(NAME UNRES_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
 547     add_test(NAME UNRES_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
 548     add_test(NAME UNRES_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
 549     add_test(NAME UNRES_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
 550     add_test(NAME UNRES_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
 551     add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
 552     add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
 553     add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
 554     add_test(NAME UNRES_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
 555     add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
 556   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 557
 558 endif(NOT UNRES_WITH_MPI)
 559
 560
 561