I think the big question would be what the "difficulty" is. At a quick glance, the code looks OK, although I'm not 100% sure how the systematic search handles constraints. What are you trying to do with the constraints - freeze some atoms?
-Geoff > I'm in the process of making my own extension of Avogadro, and I'm having > some difficulty implementing a systematic rotor search within the code there. > > So far, the extension outputs a molecule to the screen, but I want the code > to automatically set atom constraints and then run a systematic rotor search > on that molecule on the screen (an Avogadro Molecule). I've included what I > have so far below, but I don't know how to go much farther. ... > I don't know if this is supposed to be very simple, or if it's actually a lot > more complicated than I'm thinking. ------------------------------------------------------------------------------ Transform Data into Opportunity. Accelerate data analysis in your applications with Intel Data Analytics Acceleration Library. Click to learn more. http://pubads.g.doubleclick.net/gampad/clk?id=278785351&iu=/4140 _______________________________________________ Avogadro-devel mailing list Avogadro-devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-devel
