> Miguel, > > in order to be able to save an xyz file, I would like to see the > following methods in JmolViewer: > > String getElementSymbol(int atomIndex) > Vector3f getVibrationVector(int atomIndex) > float getPartialCharge(int atomIndex) > > If you think I am wrong about that, please let me know how else I can > get access to the information that these methods hint at.
Yes, I think that this is correct. I am thinking that we should get all of these things as atom properties. getAtomProperty(int atomIndex, String propertyName); We can then pass in propertynames like "elementSymbol" This would allow us to expand in the future. Q: What do you think of this? > On an aside, I assume that when you show a vibration you calculate an > array of atomic positions for the animation frames. For the export of a > vibration as an XYZ movie, I was planning to do the same, but since I > assume you already do that, I was wondering whether it may make sense > to get yours directly... I am not sure. It will be a function of the frame rate. It is only a few lines of code. Perhaps it would just be easier to calculate it yourself. Let's keep talking about it. Miguel ------------------------------------------------------- The SF.Net email is sponsored by: Beat the post-holiday blues Get a FREE limited edition SourceForge.net t-shirt from ThinkGeek. It's fun and FREE -- well, almost....http://www.thinkgeek.com/sfshirt _______________________________________________ Jmol-developers mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-developers
