Having a little more control over what kinds of bonded pairs are included or excluded in an RDF calculation would be very helpful, especially for analysis of polymers. Right now, we can exclude nothing, or exclude any pair of particles that belong to the same molecule.
For example, maybe we don't want to exclude all i,j pairs that are on the same molecule, but instead only want to exclude any i,j pairs that are directly bonded together, or in an angle or dihedral together.
Having a little more control over what kinds of bonded pairs are included or excluded in an RDF calculation would be very helpful, especially for analysis of polymers. Right now, we can exclude nothing, or exclude any pair of particles that belong to the same molecule.
For example, maybe we don't want to exclude all i,j pairs that are on the same molecule, but instead only want to exclude any i,j pairs that are directly bonded together, or in an angle or dihedral together.