# Make a directory to run in # This will be a subdir of the current project plus the job id set xia2_dir [file join [GetDefaultDirPath] xia2_$job_params(JOB_ID)] CreateDir $xia2_dir ChangeDirectory $xia2_dir AddOutputDir $xia2_dir # output file will be named [file join $xia2_dir DataFiles \ # $PROJECT_NAME_$XTAL_NAME_free.mtz] - this will be copied to HKLOUT # at the end... # Write the input file set xinfo xia2_$job_params(JOB_ID).xinfo set xin "BEGIN PROJECT $PROJECT_NAME\nBEGIN CRYSTAL $XTAL_NAME\n" for {set j 1} {$j <= $N_WAVELENGTHS} {incr j} { append xin "BEGIN WAVELENGTH $WAVELENGTH_NAME($j)\n" if {"$WAVELENGTH_LAMBDA($j)" != ""} { append xin "WAVELENGTH $WAVELENGTH_LAMBDA($j)\n" } append xin "END WAVELENGTH $WAVELENGTH_NAME($j)\n" } for {set j 1} {$j <= $N_SWEEPS} {incr j} { append xin "BEGIN SWEEP SWEEP$j\n" append xin "WAVELENGTH $SWEEP_WAVELENGTH($j)\n" append xin "IMAGE $SWEEP_IMAGE($j)\n" append xin "DIRECTORY $SWEEP_DIR($j)\n" if {"$SWEEP_BEAM_X($j)" != "" && "$SWEEP_BEAM_Y($j)" != ""} { append xin "BEAM $SWEEP_BEAM_X($j) $SWEEP_BEAM_Y($j)\n" } if { $SWEEP_END($j) != 0 } { append xin "START_END $SWEEP_START($j) $SWEEP_END($j)\n" } append xin "END SWEEP\n" } append xin "END PROJECT $PROJECT_NAME\nEND CRYSTAL $XTAL_NAME\n" # Write this content to the named file WriteFile $xinfo $xin # Then launch the job - with command line "xia2 -2d -xinfo $xinfo" set cmd "xia2" if {$DEBUG} { append cmd " -debug" } if {$THREED} { append cmd " -3d" } else { append cmd " -2d" } append cmd " -xinfo $xinfo" set status [Execute $cmd {} program_status report] set XIA2HKLOUT [file join $xia2_dir DataFiles \ [subst $PROJECT_NAME]_[subst $XTAL_NAME]_free.mtz] if {[file exists $XIA2HKLOUT]} { file copy $XIA2HKLOUT $HKLOUT WriteToLog "Copied final MTZ file to $HKLOUT" } # in here do an ls on the LogFiles directory and record all of these as.... # log files from the job... set logfiles [glob -directory [file join $xia2_dir LogFiles] "*.log"] foreach file $logfiles { AddOutputFile $file "PROJECT" }