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 ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
  58
  59
  60   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
  61   set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
  62   set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
  63
  64 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
  65 "#!/bin/sh
  66 export POT=GB
  67 export FGPROCS=$2
  68 export PREFIX=$1
  69 #-----------------------------------------------------------------------------
  70 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
  71 #-----------------------------------------------------------------------------
  72 DD=${CMAKE_SOURCE_DIR}/PARAM
  73 export BONDPAR=$DD/bond_AM1_ext_dum.parm
  74 export THETPAR=$DD/theta_abinitio_old_ext.parm
  75 export THETPARPDB=$DD/thetaml_ext.5parm
  76 export ROTPARPDB=$DD/scgauss_ext.parm
  77 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
  78 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
  79 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
  80 export ELEPAR=$DD/electr_631Gdp_ext.parm
  81 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
  82 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
  83 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
  84 export SCPPAR=$DD/scp_ext.parm
  85 export PATTERN=$DD/patterns.cart
  86 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
  87 #-----------------------------------------------------------------------------
  88 echo CTEST_FULL_OUTPUT
  89 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
  90 ./mremd_check.sh $1
  91 ")
  92
  93 #
  94 # File permissions workaround
  95 #
  96 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
  97         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
  98         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
  99 )
 100
 101 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 102 "#!/bin/sh
 103 export POT=GB
 104 export PREFIX=$1
 105 #-----------------------------------------------------------------------------
 106 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
 107 #-----------------------------------------------------------------------------
 108 DD=${CMAKE_SOURCE_DIR}/PARAM
 109 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 110 export THETPAR=$DD/theta_abinitio_old_ext.parm
 111 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 112 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 113 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 114 export ELEPAR=$DD/electr_631Gdp_ext.parm
 115 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 116 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 117 export SCPPAR=$DD/scp_ext.parm
 118 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 119 export THETPARPDB=$DD/thetaml_ext.5parm
 120 export ROTPARPDB=$DD/scgauss_ext.parm
 121 export PATTERN=$DD/patterns.cart
 122 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 123 export CONTFUNC=GB
 124 export SIDEP=$DD/contact_ext.3.parm
 125 export SCRATCHDIR=.
 126 #-----------------------------------------------------------------------------
 127 echo CTEST_FULL_OUTPUT
 128 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
 129 ./wham_check.sh $1
 130 ")
 131
 132 #
 133 # File permissions workaround
 134 #
 135 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 136         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 137         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 138 )
 139
 140 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 141 "#!/bin/sh
 142 export POT=GB
 143 export INPUT=$1
 144 export INTIN=wham
 145 export OUTPUT=clust
 146 export PDB=CART
 147 export COORD=CX
 148 export PRINTCOOR=PRINT_PDB
 149 #-----------------------------------------------------------------------------
 150 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
 151 #-----------------------------------------------------------------------------
 152 DD=${CMAKE_SOURCE_DIR}/PARAM
 153 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 154 export THETPAR=$DD/theta_abinitio_old_ext.parm
 155 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 156 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 157 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 158 export ELEPAR=$DD/electr_631Gdp_ext.parm
 159 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 160 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 161 export SCPPAR=$DD/scp_ext.parm
 162 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 163 export THETPARPDB=$DD/thetaml_ext.5parm
 164 export ROTPARPDB=$DD/scgauss_ext.parm
 165 export PATTERN=$DD/patterns.cart
 166 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 167 export CONTFUNC=GB
 168 export SIDEP=$DD/contact_ext.3.parm
 169 export SCRATCHDIR=.
 170 #-----------------------------------------------------------------------------
 171 echo CTEST_FULL_OUTPUT
 172 ${mpiexec} ${boot_lam} ${np} $2 $CLUSTER_WHAM_BIN |uniq
 173 ./cluster_wham_check.sh $1
 174 ")
 175
 176 #
 177 # File permissions workaround
 178 #
 179 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 180         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 181         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 182 )
 183
 184
 185     add_test(NAME UNRES_M_DOCK_generator COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_DOCK.sh 2WFU_A.pdb 2WFU_B.pdb )
 186     add_test(NAME UNRES_M_DOCK_mremd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 2WFU_dock 1 8 )
 187     add_test(NAME UNRES_M_DOCK_wham COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh wham 2)
 188     add_test(NAME UNRES_M_DOCK_cluster COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh cluster 2 )
 189
 190
 191   elseif(UNRES_MD_FF STREQUAL "NEWCORR")
 192
 193    FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dock_newcorr/
 194       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
 195
 196    set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 197    set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 198    set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 199
 200 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 201 "#!/bin/sh
 202 export POT=GB
 203 export FGPROCS=$2
 204 export PREFIX=$1
 205 #-----------------------------------------------------------------------------
 206 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 207 #-----------------------------------------------------------------------------
 208 DD=${CMAKE_SOURCE_DIR}/PARAM
 209 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 210 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 211 export THETPARPDB=$DD/thetaml_ext.5parm
 212 export ROTPARPDB=$DD/scgauss_ext.parm
 213 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 214 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 215 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
 216 export ELEPAR=$DD/electr_631Gdp_ext.parm
 217 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 218 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 219 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 220 export SCPPAR=$DD/scp_ext.parm
 221 export PATTERN=$DD/patterns.cart
 222 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 223 #-----------------------------------------------------------------------------
 224 echo CTEST_FULL_OUTPUT
 225 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
 226 ./mremd_check.sh $1
 227 ")
 228
 229 #
 230 # File permissions workaround
 231 #
 232 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 233         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 234         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 235 )
 236
 237 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 238 "#!/bin/sh
 239 export POT=GB
 240 export PREFIX=$1
 241 #-----------------------------------------------------------------------------
 242 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
 243 #-----------------------------------------------------------------------------
 244 DD=${CMAKE_SOURCE_DIR}/PARAM
 245 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 246 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 247 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 248 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 249 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
 250 export ELEPAR=$DD/electr_631Gdp_ext.parm
 251 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 252 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 253 export SCPPAR=$DD/scp_ext.parm
 254 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 255 export THETPARPDB=$DD/thetaml_ext.5parm
 256 export ROTPARPDB=$DD/scgauss_ext.parm
 257 export PATTERN=$DD/patterns.cart
 258 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 259 export CONTFUNC=GB
 260 export SIDEP=$DD/contact_ext.3.parm
 261 export SCRATCHDIR=.
 262 #-----------------------------------------------------------------------------
 263 echo CTEST_FULL_OUTPUT
 264 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
 265 ./wham_check.sh $1
 266 ")
 267
 268 #
 269 # File permissions workaround
 270 #
 271 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 272         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 273         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 274 )
 275
 276 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 277 "#!/bin/sh
 278 export POT=GB
 279 export INPUT=$1
 280 export INTIN=wham
 281 export OUTPUT=clust
 282 export PDB=CART
 283 export COORD=CX
 284 export PRINTCOOR=PRINT_PDB
 285 #-----------------------------------------------------------------------------
 286 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
 287 #-----------------------------------------------------------------------------
 288 DD=${CMAKE_SOURCE_DIR}/PARAM
 289 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 290 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 291 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 292 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 293 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
 294 export ELEPAR=$DD/electr_631Gdp_ext.parm
 295 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 296 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 297 export SCPPAR=$DD/scp_ext.parm
 298 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 299 export THETPARPDB=$DD/thetaml_ext.5parm
 300 export ROTPARPDB=$DD/scgauss_ext.parm
 301 export PATTERN=$DD/patterns.cart
 302 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 303 export CONTFUNC=GB
 304 export SIDEP=$DD/contact_ext.3.parm
 305 export SCRATCHDIR=.
 306 #-----------------------------------------------------------------------------
 307 echo CTEST_FULL_OUTPUT
 308 ${mpiexec} ${boot_lam} ${np} $2 $CLUSTER_WHAM_BIN |uniq
 309 ./cluster_wham_check.sh $1
 310 ")
 311
 312 #
 313 # File permissions workaround
 314 #
 315 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 316         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 317         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 318 )
 319
 320
 321     add_test(NAME UNRES_M_DOCK_generator COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_DOCK.sh 2WFU_A.pdb 2WFU_B.pdb )
 322     add_test(NAME UNRES_M_DOCK_mremd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 2WFU_dock 1 8 )
 323     add_test(NAME UNRES_M_DOCK_wham COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh wham 2)
 324     add_test(NAME UNRES_M_DOCK_cluster COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh cluster 2 )
 325
 326   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 327 endif(UNRES_WITH_MPI)