Bob, Many thanks indeed for the inspiration you gave us yesterday and the time you spent afterwards and today. I have copied this to our internal list, jmol-developers, BO and Toby. (Please reply carefully).
Bob and I spent many hours last night and today looking at (a) XML and CML and (b) crystallographic informatics, especially spacegroups. As a result. * Bob will add some of us to the jmol developers list. * Bob will refactor the XML reader and then hand it over to us to develop in parallel and return it to Jmol HEAD when appropriate * we will develop and maintain the CML reader within Jmol to reflect the current state of CML and especially compound documents * Bob will collect reference implementations of space group resolution including H-M and Hall groups so that the operators can be algorithmically derived from Hall groups and H-M can be guessed from look-up tables. If the minerals people are interested in other aspects (e.g. Wyckoff positions) we'll have to WIBNI. I had not realised Bob's depth of crystallography - he and I have travelled parallel paths. It may be useful to have additional crystallographic volunteers, especially for the solid state apps. Note that there is a lot that can be done without having to program. In our groups we are clearly not using the scripting power of Jmol sufficiently and there is much that can be done in the presentation of structures in this way. For example we should display some of the fragments in context rather than actually clipping them. We have also learnt an lot about the plus and minus of Javascript as a functional-like language and the increasing role of services. For example it makes sense to have Jmol send off for cheap MO coefficients from a service and then paint objects with surfaces. To mark our appreciation we presented Bob with a Blue Obelisk in the Panton arms - he is the first recipient of a physical obelisk. P Peter Murray-Rust Unilever Centre for Molecular Sciences Informatics University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK +44-1223-763069 ------------------------------------------------------------------------- Using Tomcat but need to do more? Need to support web services, security? Get stuff done quickly with pre-integrated technology to make your job easier Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo http://sel.as-us.falkag.net/sel?cmd=lnk&kid=120709&bid=263057&dat=121642 _______________________________________________ Jmol-developers mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-developers
