Processing: Difference between revisions

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Revision as of 17:27, 23 December 2007

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 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.
+* go to the next step if XDS does not do so automatically. This can happen for the IDXREF step: if the indexing does not give unambiguous results, XDS stops after IDXREF. 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. This works because IDXREF, even though it prints an error message, generates the file XPARM.XDS which is required for the DEFPIX and INTEGRATE steps.
-* 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=
+* repeat a step to try different parameter values. This may be the case for IDXREF, to try different space group possibilities. It is also the case for DEFPIX, when trying different values for VALUE_RANGE_FOR_TRUSTED_DETECTOR_PIXELS=. Or it may be the case for CORRECT, during [[space group determination]], or for [[optimization]] of the anomalous signal.
 * go back to an earlier step. See [[Optimization]]
+In all cases it is important to realize that only those steps need to be repeated which produce different outcomes than those done earlier. For example, for [[space group determination]] one only needs to run CORRECT several times, and not IDXREF DEFPIX INTEGRATE CORRECT.