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 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dock/
  52       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
  53
  54
  55 if(UNRES_WITH_MPI)
  56   if(UNRES_MD_FF STREQUAL "E0LL2Y")
  57
  58   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
  59   set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
  60   set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
  61
  62 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
  63 "#!/bin/sh
  64 export POT=GB
  65 export FGPROCS=$2
  66 export PREFIX=$1
  67 #-----------------------------------------------------------------------------
  68 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
  69 #-----------------------------------------------------------------------------
  70 DD=${CMAKE_SOURCE_DIR}/PARAM
  71 export BONDPAR=$DD/bond_AM1_ext_dum.parm
  72 export THETPAR=$DD/theta_abinitio_old_ext.parm
  73 export THETPARPDB=$DD/thetaml_ext.5parm
  74 export ROTPARPDB=$DD/scgauss_ext.parm
  75 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
  76 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
  77 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
  78 export ELEPAR=$DD/electr_631Gdp_ext.parm
  79 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
  80 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
  81 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
  82 export SCPPAR=$DD/scp_ext.parm
  83 export PATTERN=$DD/patterns.cart
  84 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
  85 #-----------------------------------------------------------------------------
  86 echo CTEST_FULL_OUTPUT
  87 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
  88 ./mremd_check.sh $1
  89 ")
  90
  91 #
  92 # File permissions workaround
  93 #
  94 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
  95         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
  96         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
  97 )
  98
  99 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 100 "#!/bin/sh
 101 export POT=GB
 102 export PREFIX=$1
 103 #-----------------------------------------------------------------------------
 104 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
 105 #-----------------------------------------------------------------------------
 106 DD=${CMAKE_SOURCE_DIR}/PARAM
 107 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 108 export THETPAR=$DD/theta_abinitio_old_ext.parm
 109 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 110 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 111 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 112 export ELEPAR=$DD/electr_631Gdp_ext.parm
 113 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 114 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 115 export SCPPAR=$DD/scp_ext.parm
 116 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 117 export THETPARPDB=$DD/thetaml_ext.5parm
 118 export ROTPARPDB=$DD/scgauss_ext.parm
 119 export PATTERN=$DD/patterns.cart
 120 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 121 export CONTFUNC=GB
 122 export SIDEP=$DD/contact_ext.3.parm
 123 export SCRATCHDIR=.
 124 #-----------------------------------------------------------------------------
 125 echo CTEST_FULL_OUTPUT
 126 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
 127 ./wham_check.sh $1
 128 ")
 129
 130 #
 131 # File permissions workaround
 132 #
 133 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 134         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 135         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 136 )
 137
 138 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 139 "#!/bin/sh
 140 export POT=GB
 141 export INPUT=$1
 142 export INTIN=wham
 143 export OUTPUT=clust
 144 export PDB=CART
 145 export COORD=CX
 146 export PRINTCOOR=PRINT_PDB
 147 #-----------------------------------------------------------------------------
 148 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
 149 #-----------------------------------------------------------------------------
 150 DD=${CMAKE_SOURCE_DIR}/PARAM
 151 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 152 export THETPAR=$DD/theta_abinitio_old_ext.parm
 153 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 154 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 155 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 156 export ELEPAR=$DD/electr_631Gdp_ext.parm
 157 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 158 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 159 export SCPPAR=$DD/scp_ext.parm
 160 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 161 export THETPARPDB=$DD/thetaml_ext.5parm
 162 export ROTPARPDB=$DD/scgauss_ext.parm
 163 export PATTERN=$DD/patterns.cart
 164 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 165 export CONTFUNC=GB
 166 export SIDEP=$DD/contact_ext.3.parm
 167 export SCRATCHDIR=.
 168 #-----------------------------------------------------------------------------
 169 echo CTEST_FULL_OUTPUT
 170 ${mpiexec} ${boot_lam} ${np} $2 $CLUSTER_WHAM_BIN
 171 ./cluster_wham_check.sh $1
 172 ")
 173
 174 #
 175 # File permissions workaround
 176 #
 177 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 178         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 179         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 180 )
 181
 182
 183     add_test(NAME UNRES_M_DOCK_generator COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_DOCK.sh 2WFU_A.pdb 2WFU_B.pdb )
 184     add_test(NAME UNRES_M_DOCK_mremd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 2WFU_dock 1 8 )
 185     add_test(NAME UNRES_M_DOCK_wham COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh wham 2)
 186     add_test(NAME UNRES_M_DOCK_cluster COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh cluster 2 )
 187
 188
 189   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 190 endif(UNRES_WITH_MPI)