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Fixed confusion between real esd values and s.u.s#19

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vaitkus merged 3 commits intoCOMCIFS:mainfrom
nautolycus:sus
Jan 27, 2026
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Fixed confusion between real esd values and s.u.s#19
vaitkus merged 3 commits intoCOMCIFS:mainfrom
nautolycus:sus

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@nautolycus
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This is designed to fix BUG #2

File now passes the dictionary syntax and semantics checks.

@vaitkus
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vaitkus commented Jan 27, 2026

@nautolycus Also, maybe the name and description of _restr_plane_class.displacement_avsu should also be reverted? It seems to differ from the DDL1 version (https://github.com/COMCIFS/DDL1-legacy-dictionaries/blob/main/dictionaries/cif_core_restraints.dic) where it is defined as esd:

    _name                      '_restr_plane_class_displacement_esd'
   # ...
    _definition
;              The observed estimated standard deviation of the
               atoms from this plane.
;

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@nautolycus Also, maybe the name and description of _restr_plane_class.displacement_avsu should also be reverted?

Certainly - thanks for spotting this.

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Looks good, thanks!

@vaitkus vaitkus merged commit b389e55 into COMCIFS:main Jan 27, 2026
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@vaitkus vaitkus linked an issue Jan 27, 2026 that may be closed by this pull request
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Data names that are true ESDs are given _SU suffixes

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