On 08/20/2013 04:20 PM, Robert Hanson wrote: > Hmm. Shouldn't work that way. ROTATE BEST initializes with a "restore > orientation" (or, at least it effectively does that, because it multiplies > in the inverse of the current rotation quaternion). > > What was the exact sequence of commands you used there? As far as I know, > the only way it can give a different rotation is > > a) if you change the set of selected atoms, or > b) if you change the atom positions themselves. > > I could be wrong, but the algorithm must give the same quaternion result > every time if it is using the same positions. Don't think I had a fixed bug > regarding that, but in any case, use > > http://chemapps.stolaf.edu/jmol/zip/jmol-13.3.4_2013.08.20.zip for testing, > please. > Unfortunately I have a problem with the Jmol console (see below) so that I cannot just paste the exact sequence. But it is more or less reproducible, also with Jmol.jar from the ZIP file above. I did for example this:
1) load =108L; select not water 2) rotate best [results in first orientation] 3) select sheet 4) rotate with the mouse 5) select not water 6) rotate best [results (often) in a different orientation] Step 4 and 5 might also be inverted. The problem with the console is really weird. If the mouse gets to the yellow frame around it, the console moves away from it (down left or right). It is impossible to move the mouse into it. After reloading the page it was first normal again. But after dragging the console around with the mouse the same weird behaviour was back. 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 ------------------------------------------------------------------------------ Introducing Performance Central, a new site from SourceForge and AppDynamics. Performance Central is your source for news, insights, analysis and resources for efficient Application Performance Management. Visit us today! http://pubads.g.doubleclick.net/gampad/clk?id=48897511&iu=/4140/ostg.clktrk _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
