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→Indexing failures
(→IDXREF produces too short cell parameter(s): add failure mode) |
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echo "set yrange [] reverse ; plot 'SPOT.XDS' us 1:2 w dots" | gnuplot -persist | echo "set yrange [] reverse ; plot 'SPOT.XDS' us 1:2 w dots" | gnuplot -persist | ||
This may also help to find shaded regions on the detector. | This may also help to find shaded regions on the detector. | ||
=== ugly diffraction pattern === | |||
If the spots are split or unclean, you may get a seemingly terrible match between observed and calculated spot positions: | |||
***** REFINED SOLUTION BASED ON INDEXED REFLECTIONS IN SUBTREE # 1 ***** | |||
REFINED VALUES OF DIFFRACTION PARAMETERS DERIVED FROM 2916 INDEXED SPOTS | |||
REFINED PARAMETERS: AXIS BEAM ORIENTATION CELL | |||
STANDARD DEVIATION OF SPOT POSITION (PIXELS) 11.74 | |||
STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 5.94 | |||
which leads to very many reflections being rejected from refinement: | |||
***** INDEXING OF OBSERVED SPOTS IN SPACE GROUP # 1 ***** | |||
1594 OUT OF 27897 SPOTS INDEXED. | |||
0 REJECTED REFLECTIONS (REASON: OVERLAP) | |||
26303 REJECTED REFLECTIONS (REASON: TOO FAR FROM IDEAL POSITION) | |||
The fix is to e.g. double the parameters | |||
MAXIMUM_ERROR_OF_SPOT_POSITION= 6.0 | |||
MAXIMUM_ERROR_OF_SPINDLE_POSITION= 4.0 | |||
which then leads to less rejections: | |||
***** INDEXING OF OBSERVED SPOTS IN SPACE GROUP # 1 ***** | |||
11669 OUT OF 27897 SPOTS INDEXED. | |||
2 REJECTED REFLECTIONS (REASON: OVERLAP) | |||
16226 REJECTED REFLECTIONS (REASON: TOO FAR FROM IDEAL POSITION) | |||
and surprisingly good integration. | |||
=== IDXREF ends with !!! ERROR !!! message === | === IDXREF ends with !!! ERROR !!! message === | ||