Ice rings

From XDSwiki
  • Since XDS version March 30,2013, one can use INCLUDE_RESOLUTION_RANGE and EXCLUDE_RESOLUTION_RANGE already in the IDXREF step. For the latter to be effective, the geometry should of course be rather accurate. The former may be used with an upper value of 4 for the IDXREF step to obtain indexing without ice rings. To process higher resolution data, the upper value then has to be modified for the DEFPIX INTEGRATE CORRECT step.
  • Please see Optimization for how to treat remaining ice reflections showing up as "aliens" in CORRECT.LP.
  • additional ice rings (beyond those in the detector templates) are at
    1.524 - 1.519
    1.473 - 1.470
    1.444 - 1.440
    1.372 - 1.368
    1.367 - 1.363
    1.299 - 1.296
    1.275 - 1.274
    1.261 - 1.259
    1.224 - 1.222
    1.171 - 1.168
    1.124 - 1.122

according to https://www.globalphasing.com/autoproc/ReleaseNotes/ReleaseNotes-autoPROC_snapshot_20170623.txt which cites Kumai, M. (1967). A study of hexagonal and cubic ice at low temperatures. Research Report 231, U.S. Army Materiel Command, Cold Regions Research & Engineering Laboratory, Hanover, NH.