when dealing with experimental restraints i often feel that harmonic
restraints are somewhat unsatisfactory:
experimental data can be wrong and thus there is not necessarily a
solution that fulfills all restraints (score=0). in those cases, a
model with a lower score is not necessarily any more correct than a
higher scoring one. thus, i think it'd be good to have an additional
scoring function that levels off if the feature exceeds a certain
value. for example, i'd suggest the following two functions
alternatively to Harmonic:
1. a function that is a Harmonic for x<std and constant for x>std
2. a function that is a Harmonic for x<std and asymptotically
approaches a constant value for x-> inf:
e.g.: f=x^2 for x<1 and f=2-x^-2 for x>1 (would even be
continuous in 1st derivative)
is anyone else also interested in something like that?
any better suggestions?
is any IMP core expert interested and willing to code that (including
analogous functions for Upper and Lower Harmonic)? probably i'd be one
of the slowest and clumsiest persons in doing that...