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Indexing: Difference between revisions
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→Indexing images from non-merohedrally twinned crystals (i.e. several lattices)
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'''3.''' split the indexed/non-indexed spots: | '''3.''' split the indexed/non-indexed spots: | ||
% grep " 0 0 0" SPOT.XDS > SPOT.XDS_bad | % grep " 0 0 0" SPOT.XDS > SPOT.XDS_bad | ||
% grep -v " 0 | % # for old XDS versions use: grep " 0 0 0" SPOT.XDS > SPOT.XDS_bad | ||
% grep -v " 0 0 0" SPOT.XDS > SPOT.XDS_good | |||
% mv SPOT.XDS SPOT.XDS_orig | % mv SPOT.XDS SPOT.XDS_orig | ||
% cp -p SPOT.XDS_good SPOT.XDS | % cp -p SPOT.XDS_good SPOT.XDS | ||
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% xds | % xds | ||
Now you have (basically) indexed lattice 1. You could repeat this step a bit further: | Now you have (basically) indexed lattice 1. You could repeat this step a bit further: | ||
% grep -v " 0 | % grep -v " 0 0 0" SPOT.XDS > SPOT.XDS_tmp | ||
% mv SPOT.XDS_tmp SPOT.XDS | % mv SPOT.XDS_tmp SPOT.XDS | ||
% xds | % xds | ||
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% xds | % xds | ||
Are there still too many spots rejected? Check with | Are there still too many spots rejected? Check with | ||
% grep -c " 0 | % grep -c " 0 0 0" SPOT.XDS # gives non-indexed spots | ||
% grep -vc " 0 | % grep -vc " 0 0 0" SPOT.XDS # gives indexed spots | ||
Maybe you have a third (fourth etc) lattice? Then repeat step 3 for this one ... etc | Maybe you have a third (fourth etc) lattice? Then repeat step 3 for this one ... etc | ||