# # 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 $Id$ #====================================================================== # # import_scaled 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] if { $IMPORT_FORMAT == "SCALEPACK" } { CreateComScript scalepack2mtz scalepack_script set cmd "[BinPath scalepack2mtz] HKLIN \"$HKLIN_SCA\" HKLOUT \"$HKLTMP\" " set status [Execute $cmd $scalepack_script program_status report ] } else { CreateComScript dtrek2mtz dtrek_script set cmd "[BinPath dtrek2mtz] HKLIN \"$HKLIN_REF\" HKLOUT \"$HKLTMP\" " set status [Execute $cmd $dtrek_script program_status report ] } #================================================================== # run truncate #================================================================== if $RUN_TRUNCATE { set HKL_TRUNCATE [GetTmpFileName -ext mtz] if { $IMPORT_TRUNCATE_PROG == "CTRUNCATE" } { CreateComScript ctruncate ctruncate_script set cmd "[BinPath ctruncate] -hklin \"$HKLTMP\" -hklout \"$HKL_TRUNCATE\"" append cmd " -colin \"/*/*/\\\[IMEAN,SIGIMEAN\\\]\"" if { $ANOMALOUS } { append cmd " -colano \"/*/*/\\\[I(+),SIGI(+),I(-),SIGI(-)\\\]\"" } if { $LABOUT_LABEL != "" } { append cmd " -colout $LABOUT_LABEL" } if { $CONTENTS_NRES != "" } { append cmd " -nres $CONTENTS_NRES " } set status [Execute $cmd $ctruncate_script program_status report ] } else { CreateComScript truncate truncate_script set cmd "[BinPath truncate] HKLIN \"$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 mtzutils to extract intensities #================================================================== # # Remove the input Is from the output MTZ # if { [file exists $HKL_TRUNCATE] } { if { $OUTPUT_I } { set HKL_NOIS $HKL_TRUNCATE } else { set HKL_NOIS [GetTmpFileName -ext mtz] if { $ANOMALOUS } { WriteComFile mtzutils_script \ if { $IMPORT_TRUNCATE_PROG == "CTRUNCATE" } { "include $F $SIGF $DANO $SIGDANO $Fp $SIGFp $Fm $SIGFm" } else { "include $F $SIGF $DANO $SIGDANO $Fp $SIGFp $Fm $SIGFm $ISYM" } } else { WriteComFile mtzutils_script "include $F $SIGF" } set status [Execute "[BinPath mtzutils] HKLIN \"$HKL_TRUNCATE\" HKLOUT \"$HKL_NOIS\"" \ $mtzutils_script program_status report ] set HKL_TRUNCATE $HKL_NOIS } } else { if { ![StringSame $INPUT_DATA AMPLITUDES] } { TerminateScript 0 -report "No output file from Truncate??" } else { TerminateScript 1 } } #================================================================== # 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 }