On 10 August 2010 13:19, Tim Vandermeersch <tim.vandermeer...@gmail.com> wrote: > Hi, > > On Tue, Aug 10, 2010 at 12:38 PM, Noel O'Boyle <baoille...@gmail.com> wrote: >> I'm trying to cut down on the number of conformers generated during a >> systematic conformer scan and I noticed the function >> OBRotorList::RemoveSymVals which seems to use symmetry to do exactly >> that. >> >> However, RemoveSymVals is never called, despite the existence of a >> member variable _removesym which is set to true in >> OBRotorList::OBRotorList(). >> >> Does anyone know anything about this before I starting digging down >> into it? Is there a problem with this function? > > Are you working on these classes?
Well, mainly just using them in my conformer generator. I think I'm going to bring this method back to life and see if it works. When you've got 200 million systematically conformers, knocking 3/4 off due to symmetrical rotors could be a potential speedup! > I have no idea but I'd like to know... I have some changes to OBRotor > and ORRotorList stashed from yesterday. Mainly documentation updates > and unit tests. I didn't document the function(s) you mention since > they seem unused. I've marked many functions deprecated and added a > function to directly fix bonds. This makes much more sense than the > complex fixing by atoms. > Tim > >> - Noel >> >> ------------------------------------------------------------------------------ >> This SF.net email is sponsored by >> >> Make an app they can't live without >> Enter the BlackBerry Developer Challenge >> http://p.sf.net/sfu/RIM-dev2dev >> _______________________________________________ >> OpenBabel-Devel mailing list >> OpenBabel-Devel@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/openbabel-devel >> > ------------------------------------------------------------------------------ This SF.net email is sponsored by Make an app they can't live without Enter the BlackBerry Developer Challenge http://p.sf.net/sfu/RIM-dev2dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
