On Tuesday 18 May 2004 17:33, Miguel wrote: > > It would seem that displaying thermal ellipsoids should be relatively > > easy- the information is already in the file- have a look at > > > > http://www.chem.gla.ac.uk/~louis/software/ortep3/ > > > > for an example. > > I see the picture with ellipsoids instead of spheres. > Those shapes look familiar ... it now seems to me that perhaps someone > asked about this last year.
Miguel, we spoke about that about a year ago :) > Q: In 25 words or less, what do the ellipsoids represent? The anisotropic temperature factors... > Q: How is the orientation determined? > > Q: Are the ellipsoids in a constant orientation relative to the molecule, > or do the move/vibrate/animate? Crystals are constant. > Rendering ellipsoids would be much slower than rendering spheres. > > Q: Do you want to do this with macromolecules, or just little ones ... > say, less than 500 atoms? Macro with spheric atoms is already quite unusefull :) But maybe people who zoom in on some fraction of the macromolecule? Then ortep might be usefull... > > It might also be possible to display the symmetry elements- perhaps by > > reading the symmetry information from the file, constructing the "extra" > > atoms and maybe making them into a special selection that can be toggled > > on/off? > > Are you saying that you want to replicate the unitcell? > > There was some serious discussion on this topic a few months ago. But at > this point I would say that this will *not* make it into Jmol v10. So I > don't think any work would start on this until late 2004 (at the > earliest). Agreed. > > I am not a crystallographer- > > I'm not even a chemist :-) > > > are there many crystallographers using > > Jmol? Are there plans to implement these features? > > I think that there are a growing number of crystallographers using Jmol > ... but not sure how many. > > Egon, the other principal Jmol developer, is a crystallographer. Well, somewhere in between a chemist and a crystallographer... and then also part-time :) Egon ------------------------------------------------------- This SF.Net email is sponsored by: SourceForge.net Broadband Sign-up now for SourceForge Broadband and get the fastest 6.0/768 connection for only $19.95/mo for the first 3 months! http://ads.osdn.com/?ad_id=2562&alloc_id=6184&op=click _______________________________________________ Jmol-developers mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-developers
