On 08/10/2015 03:42 PM, Robert Hanson wrote: > Rolf, I have the intra-ligand bonding working now with the updated CIF > format that Sameer sent me a link to. I think you also got that, right? > Yes, thank you.
> Now I have to implement _struct_conn for the inter-group links. This is > somewhat more problematic, as CONECT is some sort of subset of these. I am > hoping I can map them properly; obviously we don't want all possibilities. > Do you have an idea which ones (metalic, covalent, etc.) ? > We havn't mirrored the mmCIF files yet for the JenaLib so I don't have an overview which ones are currently actually used. With respect to future enhancements of highlight/selection options I would rather tend to include more options than less. > I think the sensible way to implement this is to use > > load *XXXX* > load =XXXX* > > where suffix * means "updated CIF" > I think it's not clear exactly how these CIF files will be distributed. The > problem for us is that Jmol states must access the exact file -- or at > least know not to try to access the _chem_comp data even if it is present > if the state originally read the pre-updated CIF file. That could be tricky. > The distinction must also be available for reading mmCIF data from local files or variables. The JenaLib for example wouldn't be able to use 'load *XXXX*' for generating more than 300,000 precomputed structure images for the whole PDB entries. Regards, Rolf -- Rolf Huehne Postdoc Leibniz Institute for Age Research - Fritz Lipmann Institute (FLI) Beutenbergstrasse 11 07745 Jena, Germany Phone: +49 3641 65 6205 Fax: +49 3641 65 6210 E-Mail: rhue...@fli-leibniz.de Website: http://www.fli-leibniz.de Scientific Director: Prof. Dr. K. Lenhard Rudolph Head of Administration: Dr. Daniele Barthel Chairman of Board of Trustees: Dennys Klein VAT No: DE 153 925 464 Register of Associations: No. 230296, Amtsgericht Jena Tax Number: 162/141/08228 ------------------------------------------------------------------------------ _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
