# # Copyright (C) 1999-2004 Liz Potterton, Peter Briggs # # This code is distributed under the terms and conditions of the # CCP4 Program Suite Licence Agreement as a CCP4 Library. # A copy of the CCP4 licence can be obtained by writing to the # CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. # #CCP4i_cvs_Id $Id$ #====================================================================== # # scalepack script # #====================================================================== # Source pdb_utils for harvest handling & move to project directory # if we are going to dump harvest file to current directory if { $RUN_TRUNCATE } { source [SearchPath TOP utils pdb_utils.tcl ] if { [StringSame $HARVEST_MODE CURRENTDIR ] } { ChangeDirectory [GetDefaultDirPath] } } set HKLTMP [GetTmpFileName -ext mtz] CreateComScript scalepack2mtz scalepack_script set cmd "[BinPath scalepack2mtz] HKLIN \"$HKLIN\" HKLOUT \"$HKLTMP\" " set status [Execute $cmd $scalepack_script program_status report ] #================================================================== # run truncate #================================================================== if $RUN_TRUNCATE { set HKL_TRUNCATE [GetTmpFileName -ext mtz] CreateComScript truncate truncate_script set cmd "[BinPath truncate] HKLIN \"$HKLTMP\" HKLOUT \"$HKL_TRUNCATE\"" set status [Execute $cmd $truncate_script program_status report] HandleHarvestFile $HARVEST_MODE $HARVEST_PNAME $HARVEST_DNAME truncate } else { set HKL_TRUNCATE $HKLTMP } #================================================================== # run uniqueify #================================================================== if $UNIQUEIFY { source [SearchPath TOP utils phasing_utils.tcl ] set cmd "Uniqueify \"$HKL_TRUNCATE\" \"$HKLOUT\"" if [IfSet $UNIQUEIFY_FREERFRAC] { append cmd " -fraction $UNIQUEIFY_FREERFRAC" } if $COPY_FREER { append cmd " -copy $COPY_FREER_MTZ $COPY_FREER_LABEL" } if { $UNIQUEIFY_EXTEND && [IfSet $UNIQUEIFY_MAXRES] } { append cmd " -extend $UNIQUEIFY_MAXRES" } eval "$cmd" } else { MoveFile $HKL_TRUNCATE $HKLOUT }