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Re: Release of the cif_core_restraints dictionary and superscriptmark up
- To: "Discussion list of the IUCr Committee for the Maintenance of the CIFStandard (COMCIFS)" <comcifs@iucr.org>
- Subject: Re: Release of the cif_core_restraints dictionary and superscriptmark up
- From: David Brown <idbrown@mcmaster.ca>
- Date: Thu, 26 May 2011 09:52:06 -0400
- In-Reply-To: <472620FF2D2FBB4BB62FD1285C58A04F92643BAD2A@mail01.ccdc.cam.ac.uk>
- References: <472620FF2D2FBB4BB62FD1285C58A04F92643BAD2A@mail01.ccdc.cam.ac.uk>
Matthew, 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: 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. _______________________________________________ comcifs mailing list comcifs@iucr.org http://scripts.iucr.org/mailman/listinfo/comcifs |
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