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Wishlist: Difference between revisions
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== Would be nice to have == | == Would be nice to have == | ||
* Add the REIDX keyword to XDSCONV. This would enable scaling in a centered spacegroup, and using P1 for the final dataset. | * Add the REIDX keyword to XDSCONV. This would enable scaling in a centered spacegroup, and using P1 for the final dataset. | ||
* Add a SKIP_RANGE keyword similar to SPOT_RANGE which enables skipping multiple ranges of frames from the specified DATA_RANGE. XDS should just ignore those frames as if they were supposed to exist but do not. --[[User:Mnfodje|Mnfodje]] 15:07, 1 November 2010 (UTC). ''Comment: there is EXCLUDE_DATA_RANGE for this purpose'' | * Add a SKIP_RANGE keyword similar to SPOT_RANGE which enables skipping multiple ranges of frames from the specified DATA_RANGE. XDS should just ignore those frames as if they were supposed to exist but do not. --[[User:Mnfodje|Mnfodje]] 15:07, 1 November 2010 (UTC). ''Comment: there is EXCLUDE_DATA_RANGE for this purpose. This parameter is used by INIT, COLSPOT, INTEGRATE, but not by CORRECT which means you must re-INTEGRATE. If you want to exclude a data range from an existing XDS_ASCII.HKL, run [[exclude_data_range_from_XDS_ASCII.HKL]].'' | ||
* if the first frame of DATA_RANGE cannot be found in CORRECT (because the frames have already been deleted or so), xds should pick up QX, QY, NX, NY from XDS.INP. ''Fixed in the version of Dec 06, 2010'' | * if the first frame of DATA_RANGE cannot be found in CORRECT (because the frames have already been deleted or so), xds should pick up QX, QY, NX, NY from XDS.INP. ''Fixed in the version of Dec 06, 2010'' | ||
* A breakdown of R<sub>meas</sub> by frame number, as currently only available from [[XDSSTAT]]. | * A breakdown of R<sub>meas</sub> by frame number, as currently only available from [[XDSSTAT]]. | ||
* INCLUDE_RESOLUTION_RANGE= should be respected by IDXREF because this could be used to prevent ice rings from disturbing the indexing. Drawback: one would have to change INCLUDE_RESOLUTION_RANGE= after running IDXREF.<br />Probably better: EXCLUDE_RESOLUTION_RANGE= should be respected by IDXREF. Drawback: geometrical parameters (in particular the direct beam position) are unrefined when resolution is calculated in IDXREF. ''Solution: Both INCLUDE_RESOLUTION_RANGE and EXCLUDE_RESOLUTION_RANGE are evaluated by IDXREF since version March-30, 2013.'' | * INCLUDE_RESOLUTION_RANGE= should be respected by IDXREF because this could be used to prevent ice rings from disturbing the indexing. Drawback: one would have to change INCLUDE_RESOLUTION_RANGE= after running IDXREF.<br />Probably better: EXCLUDE_RESOLUTION_RANGE= should be respected by IDXREF. Drawback: geometrical parameters (in particular the direct beam position) are unrefined when resolution is calculated in IDXREF. ''Solution: Both INCLUDE_RESOLUTION_RANGE and EXCLUDE_RESOLUTION_RANGE are evaluated by IDXREF since version March-30, 2013.'' | ||