Wishlist

This is a collection of things users feel XDS should handle differently from how the program currently does.

On this page (only), it would seem useful if a user who edits this puts his "signature with timestamp" (second button from the right in the menu bar above) after the sentence s/he inserts.

Important

• none so far

Would be nice to have

• A breakdown of R_meas by frame number, as currently only available from XDSSTAT. This would be useful in order to identify bad frames. --Kay 14:00, 12 November 2007 (CET)

• Templates of XDS.INP currently have

!EXCLUDE_RESOLUTION_RANGE= 3.93 3.87 !ice-ring at 3.897 Angstrom
!EXCLUDE_RESOLUTION_RANGE= 3.70 3.64 !ice-ring at 3.669 Angstrom
!EXCLUDE_RESOLUTION_RANGE= 3.47 3.41 !ice-ring at 3.441 Angstrom
!EXCLUDE_RESOLUTION_RANGE= 2.70 2.64 !ice-ring at 2.671 Angstrom
!EXCLUDE_RESOLUTION_RANGE= 2.28 2.22 !ice-ring at 2.249 Angstrom

This list may/could be completed by

!EXCLUDE_RESOLUTION_RANGE= 2.102 2.042 !ice-ring at 2.072 Angstrom - should be strong
!EXCLUDE_RESOLUTION_RANGE= 1.978 1.918 !ice-ring at 1.948 Angstrom - may be weak
!EXCLUDE_RESOLUTION_RANGE= 1.948 1.888 !ice-ring at 1.918 Angstrom - should be strong
!EXCLUDE_RESOLUTION_RANGE= 1.913 1.853 !ice-ring at 1.883 Angstrom - may be weak
!EXCLUDE_RESOLUTION_RANGE= 1.751 1.691 !ice-ring at 1.721 Angstrom - may be weak

Please note that I did not optimize the widths (in particular the last one should probably be something like 1.741 1.701 or 1.731 1.711), and that the ranges of the 2nd, 3rd and 4th ring overlap (and thus could be combined and narrowed to something like 1.958 1.873). --Kay 14:30, 12 November 2007 (CET)

• IDXREF should maybe respect INCLUDE_RESOLUTION_RANGE= 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.
  Probably better: EXCLUDE_RESOLUTION_RANGE= should be respected by IDXREF. Drawback: geometrical parameters are unrefined when resolution is calculated in IDXREF.
  A currently possible, but ugly, workaround is to set TRUSTED_REGION=0 <some small value> for INIT where <some small value> is calculated such that ice rings are excluded. Drawbacks: a) <some small value> needs to be calculated by Bragg's law (the formula (X-RAY_WAVELENGTH*DETECTOR_DISTANCE)/(2*NX*QX) should give approx. 4A cutoff). b) after successful indexing, INIT needs to be re-run.
  Based on discussion with Clemens Vonrhein --Kay 12:16, 16 November 2007 (CET)

Cosmetical

• CORRECT should print out MAXIMUM_NUMBER_OF_PROCESSORS= , and the actual number of processors used. --Kay 13:55, 12 November 2007 (CET)

• CORRECT should print out MINIMUM_I/SIGMA= . --Kay 14:24, 13 November 2007 (CET)

• BACKGROUND_RANGE= should have a better default (e.g., the first five frames of the DATA_RANGE). The default currently appears to be 0 0. --Kay 14:45, 12 November 2007 (CET)