> don't really understand how the rotorKeys work. I would appreciate if > someone familiar with this code could doublecheck that this makes > sense or whether the fix should be in RotorKeys instead.
Your fix is correct. Rotor keys are a short way to handle the rotamer search. Let's say you want to check every 60 degrees: 0, 60, 120, 180, 240, 300, 360. So there should be 7 keys. Each key is actually rounded: 360 degrees / 256 chars = ~1.4 degrees: 0, So when I pick a rotamer, I just increment the rotor key and I'll get the next dihedral to try. Make sense? -Geoff ------------------------------------------------------------------------------ Come build with us! The BlackBerry® Developer Conference in SF, CA is the only developer event you need to attend this year. Jumpstart your developing skills, take BlackBerry mobile applications to market and stay ahead of the curve. Join us from November 9-12, 2009. Register now! http://p.sf.net/sfu/devconf _______________________________________________ OpenBabel-Devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
