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Reindexing: Difference between revisions
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(New page: For some background, see [http://www.ccp4.ac.uk/dist/html/reindexing.html reindexing] Reindexing within XDS is a final step that might have to be done in order to make the reduced data co...) |
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Thus there are two possible strategies for XDS data reduction: | Thus there are two possible strategies for XDS data reduction: | ||
# to use SPACE_GROUP_NUMBER=0 up to and including INTEGRATE, and to use CORRECT to decide upon the spacegroup | # to use SPACE_GROUP_NUMBER=0 up to and including INTEGRATE, and to use CORRECT to decide upon the spacegroup with the help of the REIDX= operators from the table in IDXREF.LP. | ||
# to use the known SPACE_GROUP_NUMBER for IDXREF and | # to use the known SPACE_GROUP_NUMBER for IDXREF, INTEGRATE and CORRECT. | ||
The connection between the two philosophies is by | The connection between the two philosophies is by [[optimization]]: the first pass through the data (JOB=XYCORR INIT COLSPOT IDXREF DEFPIX INTEGRATE CORRECT) is done to determine the space group. Then the [[optimization]] is performed (JOB=INTEGRATE CORRECT). After this, one obtains possible reindexing operators (JOB=IDXREF), which may then be tested (JOB=CORRECT). | ||