any thoughts on dealing with the derivatives at x=std?
On Thu, 8 Jan 2009, Friedrich Foerster wrote:
hi all,
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...