Multiple datasets

Full automatic command line mode

Allows the processing of all data sets contained in a directory.

Usage:

xdsapp [options]

  • xdsapp --cmd -i abcd_01_00299.img
    processes all images of dataset abcd_01_
  • xdsapp --cmd -r 4 -j 3 -i abcd_01_00299.img
    processes all images of dataset abcd_01_ , does 4 reintegration steps, uses 3 parallel jobs for INTEGRATE
  • xdsapp --cmd -a
    processes all datasets in a diretory (recursively)
  • xdsapp --cmd -i abcd_02_0001.img --live 300
    processes dataset abcd_02_ live (in 4 steps) during data collection
  • xdsapp --cmd --cont
    looks continuously for datasets (recursively) and processes them

Results are always stored in the file "results.txt" within the result directory.

Available options:

  • -h, --help
    show this help message and exit
  • --cmd
    start the command line version of XDSAPP
  • --suffix=SUFFIX
    give the suffix of your images, e.g. --suffix ".cbf" (just for multi mode)
  • -i IMAGE, --image=IMAGE
    single mode: give one image of a dataset, this dataset will be processed, e.g. -i abcd_01_010.img
  • --xdsinp
    genereate XDS.INP for this dataset, only in single mode
  • --index
    index dataset, only in single mode
  • --range=RANGE
    give datarange in format --range "start end"
  • --spotrange=SPOT_RANGE
    give spotrange manually, can be 1-3 pairs, e.g. --spotrange "1 10 20 40 60 80"
  • --org=ORGXY
    give orgx, orgy manually: --org "orgx orgy"
  • -f FRIEDEL, --fried=FRIEDEL
    set friedel law, give "true" or "false", default: false
  • -s SG, --spacegroup=SG
    give spacegroup and unit cell constants in format -s "sg a b c α β γ"
  • --dir=RESULT_DIR
    give resultdir, e.g. --dir myresults, default: xdsit/surname
  • -r REINT, --reint=REINT
    no of reintegration cycles, default: 2
  • --live=LIVE_NO
    live processing, give last image no., e.g. --live 200
  • --ccstar=CCSTAR
    do resolution cutoff based on ccstar
  • -a, --all
    multi-mode: process all datasets in a dir (recursively)
  • --cont=ALLAROUND
    multi-mode: look continuously for datasets and process them
  • -j JOBS_NO, --jobs=JOBS_NO
    set number of parallel jobs for xds, default: 1
  • -c CPU_NO, --cpu=CPU_NO
    set number of cpus for xds, default: all cpus of the machine
  • --nice=NICE_LEVEL
    set nice level of xds, default: 19
  • --res=RESOLUTION
    use data up to resolution
  • --delphi=DELPHI
    give delphi manually
  • --norestest
    do resolution test