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Sense of calculating differences between target and refined values

  • Subject: Sense of calculating differences between target and refined values
  • From: Brian McMahon via cif-developers <cif-developers@xxxxxxxxxxxxxxxx>
  • Date: Mon, 8 Jun 2026 10:38:47 +0100
  • Cc: Brian McMahon <bm@xxxxxxxx>
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In reviewing the CIF restraints dictionary for publication in Volume G(https://www.iucr.org/resources/cif/dictionaries/cif_core_restraints,https://github.com/COMCIFS/cif_restr) it has been noticed that there area number of defined quantities such as
data_restr_distance_diff    _name                      '_restr_distance_diff'    _category                    restr_distance    _units                       A    _units_detail                Angstrom    _definition; The difference between the target and the refined distance.;
There is a possible ambiguity in the use of "between": is (target -refined) to be calculated, or (refined - target)? I propose to resolvethis ambiguity by adding to the definitions an explicit(refined - target) as suggested by Lukas Palatinus in analogy to thenormal "obs - calc" convention in reporting differences in Fobs-Fcalcmaps or listings, and as carried out by JANA2020.
Does anyone have any objection, or write code that performs thecalculations in the opposite sense?
ThanksBrian_______________________________________________cif-developers mailing [email protected]https://mailman.iucr.org/cgi-bin/mailman/listinfo/cif-developers

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