Release of the cif_core_restraints dictionary and superscript mark up

Matthew Towler towler at ccdc.cam.ac.uk
Thu May 26 10:01:29 BST 2011


All,

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.

Matthew

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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