Discussion List Archives

[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: Release of the cif_core_restraints dictionary and superscriptmark up


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

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

fn:I.David Brown
org:McMaster University;Brockhouse Institute for Materials Research
adr:;;King St. W;Hamilton;Ontario;L8S 4M1;Canada
title:Professor Emeritus
tel;work:+905 525 9140 x 24710
tel;fax:+905 521 2773

comcifs mailing list

Reply to: [list | sender only]
International Union of Crystallography

Scientific Union Member of the International Science Council (admitted 1947). Member of CODATA, the ISC Committee on Data. Partner with UNESCO, the United Nations Educational, Scientific and Cultural Organization in the International Year of Crystallography 2014.

International Science Council Scientific Freedom Policy

The IUCr observes the basic policy of non-discrimination and affirms the right and freedom of scientists to associate in international scientific activity without regard to such factors as ethnic origin, religion, citizenship, language, political stance, gender, sex or age, in accordance with the Statutes of the International Council for Science.