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XDS reads the user-supplied file XDS.INP which contains the keywords and parameters for a run of the program. To reduce a dataset, it goes through the steps ("JOB"s)
- XYCORR : setup of spatial correction tables if required
- INIT : calculate gain of detector and initial background table
- COLSPOT : find strong reflections for indexing on one or more frames
- IDXREF : index strong reflections in known cell, or supply info about possible cells
- DEFPIX : define parts of detector that should be used for intensity integration
- INTEGRATE: go through dataset and integrate (= calculate intensities of) all reflections
- CORRECT : scale symmetry-related reflections and print out statistics (file CORRECT.LP)
Each step writes a logfile with a name corresponding to the name of the step, with ".LP" appended.
XDS is run simply using
for the single-processor version, and
for the parallel version of the program (parallelized using OpenMP). To speed up data reduction even further, several instances of the single or parallel version of the program can be run at the same time on parts of the same dataset (see MAXIMUM_NUMBER_OF_JOBS= keyword in XDS.INP).
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