XDS.INP: Difference between revisions

:The default (REFINE(IDXREF)=POSITION BEAM ORIENTATION CELL AXIS i.e. refine everything) could be used, 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 . This is also a good choice because at modern beam lines the distance should be accurately known.

;[http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#REFINE(INTEGRATE)=  REFINE(INTEGRATE)].

:The defaults (REFINE(INTEGRATE)= POSITION BEAM ORIENTATION CELL) could be modified by omitting POSITION, 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. An even more robust way is to omit CELL instead of POSITION. There are situations when one wants to reduce the number of parameters to be refined even more, see [[Optimization]].  

:The defaults (REFINE(CORRECT)= POSITION 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 POSITION from the list. If that is the case, one should also not refine POSITION in IDXREF and INTEGRATE.