Processing

A dataset may be processed by XDS in a single run, provided JOB=ALL (or JOB=XYCORR INIT COLSPOT IDXREF DEFPIX INTEGRATE CORRECT) is chosen.

However, in many cases one chooses to either

• go to the next step if XDS does not do so automatically. This is often true for the IDXREF step: if this step does not give unambiguous results, XDS stops after it. If the user decides that the data reduction should be continued (because no error actually exists), XDS can then be run with JOB=DEFPIX INTEGRATE CORRECT.
• repeat a step. This is most commonly the case for IDXREF, which may be repeated with different space group possibilities. It is also the case for DEFPIX, when trying different values for VALUE_RANGE_FOR_TRUSTED_DETECTOR_PIXELS=
• go back to an earlier step. See Optimization