Peter and Henry, I have been looking at the CIFReader in cdk, with an eye towards sharing it with Jmol.
I started looking at it because I thought it would be easier to do than CML, and I am hoping that Egon can help me with CML. Searching the web seems to reveal that the you spent a lot of your pre-CML days working on CIF/mmCIF. The 'CIFReader' in CDK is only a partial reader. Egon put in comments saying that it is ad hoc and only extracts some fields. It looks to me like it extracts: 1. cell data 2. atom coordinates 3. _symmetry_space_group_name_H-M Q: In the context of Jmol, would it be useful to have a reader that only supports these items? The PDB offically supports/promotes mmCIF. The .pdb reader in Jmol now extracts quite a bit of information from .pdb files. In addition to the data listed above, Jmol would like to have the mmCIF entries that define secondary structure (the HELIX/SHEET/TURN equivalents) It seems to me that there are a few more, but not too many. Q: Do you think it would be worthwhile for Jmol to support mmCIF files? Q: It seems to me that this is a serious amount of work, but not intractable. Any comments? Q: Do you have any old code laying around that might be of value? Q: Would you be available to answer questions? Q: Any other comments/suggestions? Miguel ------------------------------------------------------- This SF.Net email is sponsored by: IBM Linux Tutorials Free Linux tutorial presented by Daniel Robbins, President and CEO of GenToo technologies. Learn everything from fundamentals to system administration.http://ads.osdn.com/?ad_id=1470&alloc_id=3638&op=click _______________________________________________ Jmol-developers mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-developers
