2,652
edits
Problems: Difference between revisions
→none of the lattices in IDXREF.LP (except aP) has a good QUALITY OF FIT
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=== none of the lattices in IDXREF.LP (except aP) has a good QUALITY OF FIT === | === none of the lattices in IDXREF.LP (except aP) has a good QUALITY OF FIT === | ||
It is a good idea to use many frames, e.g. the first half of the DATA_RANGE, as does the [[generate_XDS.INP]] script | It is a good idea to use many frames for the SPOT_RANGE, (e.g. the first half of the DATA_RANGE, as does the [[generate_XDS.INP]] script) for the COLSPOT and IDXREF steps. | ||
It is entirely possible to run COLSPOT for the '' | It is entirely possible to run COLSPOT for the ''complete'' DATA_RANGE (in that case the parameters of SPOT_RANGE are the same as for the DATA_RANGE), and to try smaller SPOT_RANGEs in IDXREF - this means COLSPOT has to be run only once, and the JOBS= line has e.g. | ||
JOBS= IDXREF | JOBS= IDXREF | ||
only. Maybe some sub-range gives a clear answer. In that case it may be useful to use | only. Maybe some SPOT_RANGE sub-range gives a clear answer. In that case it may be useful to use | ||
REFINE(INTEGRATE)=! AXIS BEAM ORIENTATION CELL DISTANCE | REFINE(INTEGRATE)=! AXIS BEAM ORIENTATION CELL DISTANCE | ||
because otherwise the spurious reflections in the other | because otherwise the spurious reflections in the other ranges will probably disturb the on-the-fly refinement of parameters. | ||
I've seen datasets where each reflection had a satellite associated with the main reflection, but separate from it. This is well visible in FRAME.cbf written by COLSPOT. In such a case it helps to use | I've seen datasets where each reflection had a satellite associated with the main reflection, but separate from it. This is well visible in FRAME.cbf written by COLSPOT. In such a case it helps to use | ||