On Mon, Jun 6, 2011 at 10:17 AM, David Lonie <[email protected]> wrote: > Hi Mickaël, > > I've needed to do this myself at some point, but I ended up using the > OpenBabel forcefield code directly (this is actually how the > ForceField extension works). AFAIK, there is no way to access an > extension's members from within another extension. > > See http://openbabel.org/dev-api/classOpenBabel_1_1OBForceField.shtml > for more, here's one of the examples for a geo opt with conjugate > gradients and MMFF94:
Also, if you need a progress indication, the optimization can be performed stepwise. Dig around in the forcefield extension's sources to see how this works. Dave ------------------------------------------------------------------------------ Simplify data backup and recovery for your virtual environment with vRanger. Installation's a snap, and flexible recovery options mean your data is safe, secure and there when you need it. Discover what all the cheering's about. Get your free trial download today. http://p.sf.net/sfu/quest-dev2dev2 _______________________________________________ Avogadro-devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/avogadro-devel
