Without getting too detailed I would like to be able to compute all one-body and two-body energies for a set of chi angles that I have chosen (e.g. that are not from a rotamer library). I am evaluating for a set of angles for each chi rather than a single joint configuration, and would like to compute and store this set of energies. It seems like the way to go would be to build up a RotamerSets object on-the-fly as in:
1) Construct vector of RotamerSet objects
2) Create RotamerSets from the constructed rotamers
3) Create interaction graph
4) call RotamerSets::compute_energies()
I can build the vector of RotamerSet objects, but RotamerSets doesn't have a push_back or add functionality to add custom RotamerSet objects. One thing I can do is just copy the code for RotamerSets, rename it, and add the push_back functionality. If there is a better way to get at what I need without modifying core code that would be great.