Old wishes

From XDSwiki

The following "wishes" were implemented in XDS

  • CORRECT should print out the parameter of STRICT_ABSORPTION_CORRECTION= . The influence of this on the anomalous signal is significant, and it is difficult to compare data reductions without its value being documented in CORRECT.LP . --Kay 23:30, 22 December 2007 (CET)
  • IDXREF should print out the maximum oscillation angle for a mosaicity of zero, according to delta-φmax=(longest primitive cell axis)/dmax*180°/Pi where dmax is at the edge of the detector. This could be printed near the bottom of the file, after the second "aP" line (which has the P1 cell).--Kay 10:43, 13 May 2008 (CEST)
  • an error message and program stop if the files given as parameters of X-GEO_CORR and Y-GEO_CORR cannot be found. Currently the program continues silently, which might lead to suboptimally processed data.--Kay 22:19, 12 December 2007 (CET)
  • CORRECT should print out MINIMUM_I/SIGMA= . --Kay 14:24, 13 November 2007 (CET)
  • document X-GEO_CORR and Y-GEO_CORR.--Kay 22:18, 12 December 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)