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 ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
  32      MESSAGE (STATUS "LAM MPI library detected")
  33      set (boot_lam "-boot")
  34   else()
  35      set (boot_lam "")
  36   endif()
  37
  38   if (UNRES_SRUN)
  39    set (np "-n")
  40    set (mpiexec "srun")
  41   elseif(UNRES_MPIRUN)
  42    set (np "-np")
  43    set (mpiexec "mpirun")
  44   else()
  45    set (np "-np")
  46    set (mpiexec "mpiexec")
  47   endif()
  48
  49
  50
  51
  52
  53 if(UNRES_WITH_MPI)
  54
  55   set(DFA "")
  56   set(HCD-5D "")
  57   if(UNRES_DFA)
  58    set(DFA "_DFA")
  59   endif()
  60   if(UNRES_5D)
  61    set(HCD-5D "_HCD-5D")
  62   endif()
  63
  64    set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
  65    set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
  66    set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
  67
  68
  69 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_DOCK.sh
  70 "#!/bin/sh
  71
  72 ${mpiexec} ${boot_lam} ${np} 1 ../../bin/generator $1 $2 0 8 -991231
  73 cat 2WFU_A.pdb > plik1ter.pdb
  74 echo TER >>  plik1ter.pdb
  75 cat 2WFU_B.pdb >> plik1ter.pdb
  76
  77 pdb=`ls model??.pdb |wc -w`
  78 sco=`ls template??.sco |wc -w`
  79
  80 if [ $pdb = 8 ] && [ $sco = 8 ]; then
  81   echo '8 starting models generated'
  82 else
  83   exit 1
  84 fi
  85 ")
  86
  87 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_DOCK.sh
  88         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
  89         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
  90 )
  91
  92
  93   if(UNRES_MD_FF STREQUAL "E0LL2Y")
  94
  95   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dock/
  96       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
  97
  98
  99 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 100 "#!/bin/sh
 101 export POT=GB
 102 export FGPROCS=$2
 103 export PREFIX=$1
 104 #-----------------------------------------------------------------------------
 105 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 106 #-----------------------------------------------------------------------------
 107 DD=${CMAKE_SOURCE_DIR}/PARAM
 108 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 109 export THETPAR=$DD/theta_abinitio_old_ext.parm
 110 export THETPARPDB=$DD/thetaml_ext.5parm
 111 export ROTPARPDB=$DD/scgauss_ext.parm
 112 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 113 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 114 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 115 export ELEPAR=$DD/electr_631Gdp_ext.parm
 116 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 117 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 118 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 119 export SCPPAR=$DD/scp_ext.parm
 120 export PATTERN=$DD/patterns.cart
 121 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 122 #-----------------------------------------------------------------------------
 123 echo CTEST_FULL_OUTPUT
 124 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
 125 ./mremd_check.sh $1
 126 ")
 127
 128 #
 129 # File permissions workaround
 130 #
 131 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 132         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 133         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 134 )
 135
 136 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 137 "#!/bin/sh
 138 export POT=GB
 139 export PREFIX=$1
 140 #-----------------------------------------------------------------------------
 141 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
 142 #-----------------------------------------------------------------------------
 143 DD=${CMAKE_SOURCE_DIR}/PARAM
 144 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 145 export THETPAR=$DD/theta_abinitio_old_ext.parm
 146 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 147 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 148 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 149 export ELEPAR=$DD/electr_631Gdp_ext.parm
 150 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 151 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 152 export SCPPAR=$DD/scp_ext.parm
 153 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 154 export THETPARPDB=$DD/thetaml_ext.5parm
 155 export ROTPARPDB=$DD/scgauss_ext.parm
 156 export PATTERN=$DD/patterns.cart
 157 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 158 export CONTFUNC=GB
 159 export SIDEP=$DD/contact_ext.3.parm
 160 export SCRATCHDIR=.
 161 #-----------------------------------------------------------------------------
 162 echo CTEST_FULL_OUTPUT
 163 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
 164 ./wham_check.sh $1
 165 ")
 166
 167 #
 168 # File permissions workaround
 169 #
 170 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 171         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 172         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 173 )
 174
 175 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 176 "#!/bin/sh
 177 export POT=GB
 178 export INPUT=$1
 179 export INTIN=wham
 180 export OUTPUT=clust
 181 export PDB=CART
 182 export COORD=CX
 183 export PRINTCOOR=PRINT_PDB
 184 #-----------------------------------------------------------------------------
 185 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
 186 #-----------------------------------------------------------------------------
 187 DD=${CMAKE_SOURCE_DIR}/PARAM
 188 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 189 export THETPAR=$DD/theta_abinitio_old_ext.parm
 190 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 191 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 192 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 193 export ELEPAR=$DD/electr_631Gdp_ext.parm
 194 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 195 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 196 export SCPPAR=$DD/scp_ext.parm
 197 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 198 export THETPARPDB=$DD/thetaml_ext.5parm
 199 export ROTPARPDB=$DD/scgauss_ext.parm
 200 export PATTERN=$DD/patterns.cart
 201 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 202 export CONTFUNC=GB
 203 export SIDEP=$DD/contact_ext.3.parm
 204 export SCRATCHDIR=.
 205 #-----------------------------------------------------------------------------
 206 echo CTEST_FULL_OUTPUT
 207 ${mpiexec} ${boot_lam} ${np} $2 $CLUSTER_WHAM_BIN |uniq
 208 ./cluster_wham_check.sh $1
 209 ")
 210
 211 #
 212 # File permissions workaround
 213 #
 214 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 215         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 216         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 217 )
 218
 219
 220     add_test(NAME UNRES_M_DOCK_generator COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_DOCK.sh 2WFU_A.pdb 2WFU_B.pdb )
 221     add_test(NAME UNRES_M_DOCK_mremd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 2WFU_dock 2 16 )
 222     add_test(NAME UNRES_M_DOCK_wham COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh wham 2)
 223     add_test(NAME UNRES_M_DOCK_cluster COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh cluster 2 )
 224
 225
 226   elseif(UNRES_MD_FF STREQUAL "NEWCORR")
 227
 228    FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dock_newcorr/
 229       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
 230
 231 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 232 "#!/bin/sh
 233 export POT=GB
 234 export FGPROCS=$2
 235 export PREFIX=$1
 236 #-----------------------------------------------------------------------------
 237 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 238 #-----------------------------------------------------------------------------
 239 DD=${CMAKE_SOURCE_DIR}/PARAM
 240 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 241 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 242 export THETPARPDB=$DD/thetaml_ext.5parm
 243 export ROTPARPDB=$DD/scgauss_ext.parm
 244 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 245 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 246 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
 247 export ELEPAR=$DD/electr_631Gdp_ext.parm
 248 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 249 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 250 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 251 export SCPPAR=$DD/scp_ext.parm
 252 export PATTERN=$DD/patterns.cart
 253 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 254 #-----------------------------------------------------------------------------
 255 echo CTEST_FULL_OUTPUT
 256 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
 257 ./mremd_check.sh $1
 258 ")
 259
 260 #
 261 # File permissions workaround
 262 #
 263 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 264         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 265         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 266 )
 267
 268 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 269 "#!/bin/sh
 270 export POT=GB
 271 export PREFIX=$1
 272 #-----------------------------------------------------------------------------
 273 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
 274 #-----------------------------------------------------------------------------
 275 DD=${CMAKE_SOURCE_DIR}/PARAM
 276 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 277 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 278 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 279 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 280 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
 281 export ELEPAR=$DD/electr_631Gdp_ext.parm
 282 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 283 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 284 export SCPPAR=$DD/scp_ext.parm
 285 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 286 export THETPARPDB=$DD/thetaml_ext.5parm
 287 export ROTPARPDB=$DD/scgauss_ext.parm
 288 export PATTERN=$DD/patterns.cart
 289 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 290 export CONTFUNC=GB
 291 export SIDEP=$DD/contact_ext.3.parm
 292 export SCRATCHDIR=.
 293 #-----------------------------------------------------------------------------
 294 echo CTEST_FULL_OUTPUT
 295 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
 296 ./wham_check.sh $1
 297 ")
 298
 299 #
 300 # File permissions workaround
 301 #
 302 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 303         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 304         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 305 )
 306
 307 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 308 "#!/bin/sh
 309 export POT=GB
 310 export INPUT=$1
 311 export INTIN=wham
 312 export OUTPUT=clust
 313 export PDB=CART
 314 export COORD=CX
 315 export PRINTCOOR=PRINT_PDB
 316 #-----------------------------------------------------------------------------
 317 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
 318 #-----------------------------------------------------------------------------
 319 DD=${CMAKE_SOURCE_DIR}/PARAM
 320 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 321 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 322 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 323 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 324 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
 325 export ELEPAR=$DD/electr_631Gdp_ext.parm
 326 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 327 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 328 export SCPPAR=$DD/scp_ext.parm
 329 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 330 export THETPARPDB=$DD/thetaml_ext.5parm
 331 export ROTPARPDB=$DD/scgauss_ext.parm
 332 export PATTERN=$DD/patterns.cart
 333 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 334 export CONTFUNC=GB
 335 export SIDEP=$DD/contact_ext.3.parm
 336 export SCRATCHDIR=.
 337 #-----------------------------------------------------------------------------
 338 echo CTEST_FULL_OUTPUT
 339 ${mpiexec} ${boot_lam} ${np} $2 $CLUSTER_WHAM_BIN |uniq
 340 ./cluster_wham_check.sh $1
 341 ")
 342
 343 #
 344 # File permissions workaround
 345 #
 346 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 347         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 348         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 349 )
 350
 351
 352     add_test(NAME UNRES_M_DOCK_generator COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_DOCK.sh 2WFU_A.pdb 2WFU_B.pdb )
 353     add_test(NAME UNRES_M_DOCK_mremd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 2WFU_dock 2 16 )
 354     add_test(NAME UNRES_M_DOCK_wham COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh wham 2)
 355     add_test(NAME UNRES_M_DOCK_cluster COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh cluster 2 )
 356
 357   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 358 endif(UNRES_WITH_MPI)