Francisco Melo wrote: > is the non-sphere object representing something like a cube or other > geometric object in the future ? > > I find confusing the term non-sphere, since it is too fuzzy (ie. it > can be almost anything !) > Yeah, we probably should have "Point" in the name of the non-sphere ones. > I do not know how to overcome the efficiency > problem, but certainly we can imagine situations where a mixture of > spheres and points are both components of a model that need to be > optimized. Currently there is not much difference in the code which gets executed. There is just one less pass through the Particles for the Point version. When we figure out a way to make the implementations quite different, then it would definitely make sense to have different ScoreStates (even then, I would be a fan of handling it internally to the Nonbonded list so the user doesn't have to worry about it).
> Points are very generic in nature and they can be used to > represent almost everything (not necessarily physical objects, they > can represent average, momentum, etc in 3D space ....). Therefore, we > should have them included. > Spheres are a natural subset of points, so any structure which handles spheres would handle points without any real changes. The other way around doesn't work. And I can see people accidentally using the wrong one and wondering why the right thing is not happening.