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. --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 should 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, and that the ranges of the 2nd, 3rd and 4th ring overlap (and thus could be combined). --Kay 14:30, 12 November 2007 (CET)

• IDXREF should respect INCLUDE_RESOLUTION_RANGE= because this could be used to prevent ice rings from disturbing the indexing. An ugly workaround currently is to set TRUSTED_REGION=0 <some small value> for INIT where <some small value> is calculated such that ice rings are excluded - but that means that after successful indexing, INIT needs to be re-run.
  One might also suggest that EXCLUDE_RESOLUTION_RANGE= should be respected but this appears less useful, because geometrical parameters are not refined, and they need to be accurate because the ice rings are narrow.

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)