Hi Rich, >> My input file is a CIF and the presence >> of >> a trailing question mark in the atom name indicates a disordered atom, >> e.g. 'C33?'. > > Is this construct a legal CIF atom_site_label Ian? As far as I am aware > the CIF dictionary doesn't allow for that type of label. Or is this just > for in-house use?
I don't profess to be an expert on the CIF format (so I stand to be corrected), but I don't think there's a problem with a CIF _atom_site_label of this form. I found this reference: http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_site_label.html The use of trailing question marks here pre-dates my work on the project in question and I believe it's a well-established practice at least within my organisation. Even if this is not good CIF practice, for the purposes of this question let's assume that it's for in-house use only and so there's no problem! I'd really just like to know if what I'm trying to do is possible in Jmol. I would be quite surprised if it's not possible to escape special wildcard characters within Jmol, as per regular expressions etc. I assumed it would be as easy as that. Maybe the Jmol scripting language instead prescribes that atom labels cannot contain either '*'s or '?'s? Thanks for your help, Ian LEGAL NOTICE Unless expressly stated otherwise, information contained in this message is confidential. If this message is not intended for you, please inform [email protected] 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. ------------------------------------------------------------------------------ This SF.net email is sponsored by: High Quality Requirements in a Collaborative Environment. Download a free trial of Rational Requirements Composer Now! http://p.sf.net/sfu/www-ibm-com _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
