source/unres-dock/CMakeLists.txt

   1 #
   2
   3 enable_language (Fortran)
   4
   5 set(UNRES_DOCK
   6         generator.f
   7 )
   8
   9
  10 if (Fortran_COMPILER_NAME STREQUAL "gfortran")
  11   set(CPPFLAGS "${CPPFLAGS} -DGFORTRAN")
  12 endif (Fortran_COMPILER_NAME STREQUAL "gfortran")
  13
  14
  15 #=========================================
  16 # Build the binaries
  17 #=========================================
  18 add_executable(UNRES_DOCK_BIN   ${UNRES_DOCK} )
  19 set_target_properties(UNRES_DOCK_BIN PROPERTIES OUTPUT_NAME generator )
  20 set_property(TARGET UNRES_DOCK_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
  21
  22
  23 #=========================================
  24 # Install Path
  25 #=========================================
  26 install(TARGETS UNRES_DOCK_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/unres-dock)
  27
  28 # Add tests
  29
  30 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
  31   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
  32      MESSAGE (STATUS "LAM MPI library detected")
  33      set (boot_lam "-boot")
  34   else()
  35      set (boot_lam "")
  36   endif()
  37
  38   if (UNRES_SRUN)
  39    set (np "-n")
  40    set (mpiexec "srun")
  41   elseif(UNRES_MPIRUN)
  42    set (np "-np")
  43    set (mpiexec "mpirun")
  44   else()
  45    set (np "-np")
  46    set (mpiexec "mpiexec")
  47   endif()
  48
  49
  50
  51
  52
  53 if(UNRES_WITH_MPI)
  54   if(UNRES_MD_FF STREQUAL "E0LL2Y")
  55
  56   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dock/
  57       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
  58
  59    if (UNRES_5D)
  60    set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
  61    set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
  62    set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
  63    else()
  64    set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
  65    set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
  66    set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
  67    endif()
  68
  69 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
  70 "#!/bin/sh
  71 export POT=GB
  72 export FGPROCS=$2
  73 export PREFIX=$1
  74 #-----------------------------------------------------------------------------
  75 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
  76 #-----------------------------------------------------------------------------
  77 DD=${CMAKE_SOURCE_DIR}/PARAM
  78 export BONDPAR=$DD/bond_AM1_ext_dum.parm
  79 export THETPAR=$DD/theta_abinitio_old_ext.parm
  80 export THETPARPDB=$DD/thetaml_ext.5parm
  81 export ROTPARPDB=$DD/scgauss_ext.parm
  82 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
  83 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
  84 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
  85 export ELEPAR=$DD/electr_631Gdp_ext.parm
  86 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
  87 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
  88 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
  89 export SCPPAR=$DD/scp_ext.parm
  90 export PATTERN=$DD/patterns.cart
  91 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
  92 #-----------------------------------------------------------------------------
  93 echo CTEST_FULL_OUTPUT
  94 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
  95 ./mremd_check.sh $1
  96 ")
  97
  98 #
  99 # File permissions workaround
 100 #
 101 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 102         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 103         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 104 )
 105
 106 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 107 "#!/bin/sh
 108 export POT=GB
 109 export PREFIX=$1
 110 #-----------------------------------------------------------------------------
 111 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
 112 #-----------------------------------------------------------------------------
 113 DD=${CMAKE_SOURCE_DIR}/PARAM
 114 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 115 export THETPAR=$DD/theta_abinitio_old_ext.parm
 116 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 117 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 118 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 119 export ELEPAR=$DD/electr_631Gdp_ext.parm
 120 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 121 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 122 export SCPPAR=$DD/scp_ext.parm
 123 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 124 export THETPARPDB=$DD/thetaml_ext.5parm
 125 export ROTPARPDB=$DD/scgauss_ext.parm
 126 export PATTERN=$DD/patterns.cart
 127 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 128 export CONTFUNC=GB
 129 export SIDEP=$DD/contact_ext.3.parm
 130 export SCRATCHDIR=.
 131 #-----------------------------------------------------------------------------
 132 echo CTEST_FULL_OUTPUT
 133 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
 134 ./wham_check.sh $1
 135 ")
 136
 137 #
 138 # File permissions workaround
 139 #
 140 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 141         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 142         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 143 )
 144
 145 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 146 "#!/bin/sh
 147 export POT=GB
 148 export INPUT=$1
 149 export INTIN=wham
 150 export OUTPUT=clust
 151 export PDB=CART
 152 export COORD=CX
 153 export PRINTCOOR=PRINT_PDB
 154 #-----------------------------------------------------------------------------
 155 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
 156 #-----------------------------------------------------------------------------
 157 DD=${CMAKE_SOURCE_DIR}/PARAM
 158 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 159 export THETPAR=$DD/theta_abinitio_old_ext.parm
 160 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 161 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 162 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 163 export ELEPAR=$DD/electr_631Gdp_ext.parm
 164 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 165 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 166 export SCPPAR=$DD/scp_ext.parm
 167 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 168 export THETPARPDB=$DD/thetaml_ext.5parm
 169 export ROTPARPDB=$DD/scgauss_ext.parm
 170 export PATTERN=$DD/patterns.cart
 171 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 172 export CONTFUNC=GB
 173 export SIDEP=$DD/contact_ext.3.parm
 174 export SCRATCHDIR=.
 175 #-----------------------------------------------------------------------------
 176 echo CTEST_FULL_OUTPUT
 177 ${mpiexec} ${boot_lam} ${np} $2 $CLUSTER_WHAM_BIN |uniq
 178 ./cluster_wham_check.sh $1
 179 ")
 180
 181 #
 182 # File permissions workaround
 183 #
 184 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 185         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 186         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 187 )
 188
 189
 190     add_test(NAME UNRES_M_DOCK_generator COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_DOCK.sh 2WFU_A.pdb 2WFU_B.pdb )
 191     add_test(NAME UNRES_M_DOCK_mremd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 2WFU_dock 1 8 )
 192     add_test(NAME UNRES_M_DOCK_wham COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh wham 2)
 193     add_test(NAME UNRES_M_DOCK_cluster COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh cluster 2 )
 194
 195
 196   elseif(UNRES_MD_FF STREQUAL "NEWCORR")
 197
 198    FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dock_newcorr/
 199       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
 200
 201    if (UNRES_5D)
 202    set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
 203    set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
 204    set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
 205    else()
 206    set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 207    set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 208    set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 209    endif()
 210
 211 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 212 "#!/bin/sh
 213 export POT=GB
 214 export FGPROCS=$2
 215 export PREFIX=$1
 216 #-----------------------------------------------------------------------------
 217 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 218 #-----------------------------------------------------------------------------
 219 DD=${CMAKE_SOURCE_DIR}/PARAM
 220 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 221 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 222 export THETPARPDB=$DD/thetaml_ext.5parm
 223 export ROTPARPDB=$DD/scgauss_ext.parm
 224 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 225 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 226 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
 227 export ELEPAR=$DD/electr_631Gdp_ext.parm
 228 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 229 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 230 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 231 export SCPPAR=$DD/scp_ext.parm
 232 export PATTERN=$DD/patterns.cart
 233 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 234 #-----------------------------------------------------------------------------
 235 echo CTEST_FULL_OUTPUT
 236 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
 237 ./mremd_check.sh $1
 238 ")
 239
 240 #
 241 # File permissions workaround
 242 #
 243 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 244         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 245         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 246 )
 247
 248 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 249 "#!/bin/sh
 250 export POT=GB
 251 export PREFIX=$1
 252 #-----------------------------------------------------------------------------
 253 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
 254 #-----------------------------------------------------------------------------
 255 DD=${CMAKE_SOURCE_DIR}/PARAM
 256 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 257 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 258 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 259 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 260 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
 261 export ELEPAR=$DD/electr_631Gdp_ext.parm
 262 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 263 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 264 export SCPPAR=$DD/scp_ext.parm
 265 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 266 export THETPARPDB=$DD/thetaml_ext.5parm
 267 export ROTPARPDB=$DD/scgauss_ext.parm
 268 export PATTERN=$DD/patterns.cart
 269 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 270 export CONTFUNC=GB
 271 export SIDEP=$DD/contact_ext.3.parm
 272 export SCRATCHDIR=.
 273 #-----------------------------------------------------------------------------
 274 echo CTEST_FULL_OUTPUT
 275 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
 276 ./wham_check.sh $1
 277 ")
 278
 279 #
 280 # File permissions workaround
 281 #
 282 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 283         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 284         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 285 )
 286
 287 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 288 "#!/bin/sh
 289 export POT=GB
 290 export INPUT=$1
 291 export INTIN=wham
 292 export OUTPUT=clust
 293 export PDB=CART
 294 export COORD=CX
 295 export PRINTCOOR=PRINT_PDB
 296 #-----------------------------------------------------------------------------
 297 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
 298 #-----------------------------------------------------------------------------
 299 DD=${CMAKE_SOURCE_DIR}/PARAM
 300 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 301 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 302 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 303 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 304 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
 305 export ELEPAR=$DD/electr_631Gdp_ext.parm
 306 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 307 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 308 export SCPPAR=$DD/scp_ext.parm
 309 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 310 export THETPARPDB=$DD/thetaml_ext.5parm
 311 export ROTPARPDB=$DD/scgauss_ext.parm
 312 export PATTERN=$DD/patterns.cart
 313 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 314 export CONTFUNC=GB
 315 export SIDEP=$DD/contact_ext.3.parm
 316 export SCRATCHDIR=.
 317 #-----------------------------------------------------------------------------
 318 echo CTEST_FULL_OUTPUT
 319 ${mpiexec} ${boot_lam} ${np} $2 $CLUSTER_WHAM_BIN |uniq
 320 ./cluster_wham_check.sh $1
 321 ")
 322
 323 #
 324 # File permissions workaround
 325 #
 326 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 327         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 328         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 329 )
 330
 331
 332     add_test(NAME UNRES_M_DOCK_generator COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_DOCK.sh 2WFU_A.pdb 2WFU_B.pdb )
 333     add_test(NAME UNRES_M_DOCK_mremd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 2WFU_dock 1 8 )
 334     add_test(NAME UNRES_M_DOCK_wham COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh wham 2)
 335     add_test(NAME UNRES_M_DOCK_cluster COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh cluster 2 )
 336
 337   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 338 endif(UNRES_WITH_MPI)