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XDS.INP: Difference between revisions
→Keywords which affect aspects of geometry parameter refinement
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:The defaults (REFINE(IDXREF)=DISTANCE BEAM ORIENTATION CELL AXIS i.e. refine everything) are OK, but '''only if''' COLSPOT has seen '''all''' (or rather, a significant fraction of the) frames (see SPOT_RANGE below). If only a small SPOT_RANGE was used (which is not the best way, but possible), one should use REFINE(IDXREF)= AXIS BEAM ORIENTATION CELL . (The next thing to omit would be AXIS) | :The defaults (REFINE(IDXREF)=DISTANCE BEAM ORIENTATION CELL AXIS i.e. refine everything) are OK, but '''only if''' COLSPOT has seen '''all''' (or rather, a significant fraction of the) frames (see SPOT_RANGE below). If only a small SPOT_RANGE was used (which is not the best way, but possible), one should use REFINE(IDXREF)= AXIS BEAM ORIENTATION CELL . (The next thing to omit would be AXIS) | ||
;[http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#REFINE(INTEGRATE)= REFINE(INTEGRATE)] | ;[http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#REFINE(INTEGRATE)= REFINE(INTEGRATE)] | ||
:The defaults (REFINE(INTEGRATE)=DISTANCE BEAM ORIENTATION CELL) could be modified by omitting DISTANCE, because one should assume that the distance is constant. This is particularly recommended if | :The defaults (REFINE(INTEGRATE)=DISTANCE BEAM ORIENTATION CELL) could be modified by omitting DISTANCE, because one should assume that the distance is constant. This is particularly recommended if SPACE_GROUP_NUMBER=0 or 1. Furthermore, by fixing the distance one can better see from the results of the refinement whether the cell parameters are stable, or whether they change due to radiation damage. There are situations when one wants to reduce the number of parameters to be refined even more, see [[Optimization]]. | ||
;[http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#REFINE(CORRECT)= REFINE(CORRECT)] | ;[http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#REFINE(CORRECT)= REFINE(CORRECT)] | ||
:The defaults (REFINE(CORRECT)=DISTANCE BEAM ORIENTATION CELL AXIS i.e. refine everything) are OK. For low resolution datasets the distance refinement may not be stable (i.e. refined distance differs more than a few mm from expected distance). In this case one should remove DISTANCE from the list. | :The defaults (REFINE(CORRECT)=DISTANCE BEAM ORIENTATION CELL AXIS i.e. refine everything) are OK. For low resolution datasets the distance refinement may not be stable (i.e. refined distance differs more than a few mm from expected distance). In this case one should remove DISTANCE from the list. | ||