Release of the cif_core_restraints dictionary and superscript mark up

David Brown idbrown at
Thu May 26 14:52:06 BST 2011


Thank you for pointing out the problem with the restraints dictionary.  
This dictionary is in its 'final' form in the sense that we have no 
plans for further changes, but as with all human activities there is 
room for mistakes.  In writing the text you refer to I was not thinking 
of the typesetting conventions adopted by Acta Cryst for CIFs, as these 
are not technically part of CIF, particularly CIF dictionaries, but a 
local convention adopted by the IUCr.  However there is no reason why 
A*(B/D)^C should not be written as A*(B/D)^C^  

This is a fix that does not need COMCIFS approval since it is outside 
the normal CIF rules.  You should deal directly with Brian McMahon to 
arrange for a change in the archive

David Brown

Matthew Towler wrote:

>I have recently downloaded the latest versions of the CIF 1.1 compatible dictionaries from the IUCr FTP site, and have found a some fairly trivial issues with the restraints dictionary.  My intent being to include the restraints dictionary in a future release from the CCDC.
>Firstly I wanted to double check whether the restraints dictionary was in a final enough state to be generally released?  It looks as if it is but I missed the earlier discussions on this and wanted to make sure.
>My main point is that when loading the dictionary into enCIFer I get the following warnings.  These are due to equations in various descriptions containing text of the form "w = A*(B/D)^C + E*exp((D-F)/G)".  The trivial fix for this is to change the equations to use a double ^^ for indicating a raising to the power.  An alternative and potentially better fix would be to use ^C^ which would mean it should be correctly displayed as a superscript in an editor, though may be confusing for those reading in a plain text editor.  I can supply an updated version with the necessary edits if this would be helpful.
>Warning: Line 502 : Data value contains mismatched superscript markup (^) : _definition
>Warning: Line 544 : Data value contains mismatched superscript markup (^) : _definition
>Warning: Line 570 : Data value contains mismatched superscript markup (^) : _definition
>Warning: Line 636 : Data value contains mismatched superscript markup (^) : _definition
>Warning: Line 665 : Data value contains mismatched superscript markup (^) : _definition
>Warning: Line 693 : Data value contains mismatched superscript markup (^) : _definition
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