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Release of the cif_core_restraints dictionary and superscript mark up
- To: "Discussion list of the IUCr Committee for the Maintenance of the CIFStandard (COMCIFS)" <comcifs@iucr.org>
- Subject: Release of the cif_core_restraints dictionary and superscript mark up
- From: Matthew Towler <towler@ccdc.cam.ac.uk>
- Date: Thu, 26 May 2011 10:01:29 +0100
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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 LEGAL NOTICE Unless expressly stated otherwise, information contained in this message is confidential. If this message is not intended for you, please inform postmaster@ccdc.cam.ac.uk and delete the message. The Cambridge Crystallographic Data Centre is a company Limited by Guarantee and a Registered Charity. Registered in England No. 2155347 Registered Charity No. 800579 Registered office 12 Union Road, Cambridge CB2 1EZ.
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