any thoughts on dealing with the derivatives at x=std?
Just setting it to 0 should do for 1 as it is 0 infinitely close to
std and we are doing floating point arithmetic. Or am I confused?
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...
thanks
frido
--
Friedrich Foerster
Max-Planck Institut fuer Biochemie
Am Klopferspitz 18
D-82152 Martinsried
Tel: +49 89 8578 2651
Fax: +49 89 8578 2641
www.tomotronic.org
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