I implemented a 1 particle analog of the new Nonbonded restraint. It
stores a list of particles and applies a SingletonScore to each particle
in the list. One SingletonScore is provided which applies a unary
function to the distance to a fixed point. Other ones we might want are
ones which restraint based on a single coordinate or pairs of coordinates.
On a separate note, I would move that we remove SphericalRestraint
immediately and DistanceRestraint eventually as both roles are better
served by bulk restraints.
There are plenty of applications for individual distance restraints. But
SphericalRestraint should certainly be handled with a ListRestraint and
SingletonScore, agreed.
Ben
--
http://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
- Sir Arthur Conan Doyle