Hi, On Tue, Aug 10, 2010 at 12:38 PM, Noel O'Boyle <[email protected]> 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? 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 > [email protected] > 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 [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
