[Ifeffit] Re: Artemis question
Bruce Ravel
ravel at phys.washington.edu
Thu Jan 22 12:17:50 CST 2004
On Thursday 22 January 2004 11:57 am, Matt Newville wrote:
> I agree with most of your answer to Dan about setting constraints
>
> and restraints, but I think I'd fail the 'quiz' you gave:
> > A word of caution. Restraints can be dangerous. Here is a quiz: Why
> > is this definition of the restraint a bad idea?
> >
> > set scale = -100
> > restrain amp = abs(amp_guess - amp_target) * scale
>
> where you had
>
> > guess amp_guess = 0.85
> > set amp_target = 0.85
> > set scale = 100
> > restrain amp = abs(amp_guess - amp_target) * scale
>
>
> as a recommended way to set just such a constraint. I believe
> there's no difference. Am I missing something?
No... probably I am missing something.
It seems to me that if you use the absolute value to force the
difference to be a positive number, then set the scale to a negative
number, that would *reward* a large difference rather than *penalize*
it.
But perhaps I am confused in how the restraints are added to
chi-square. I am under the impression that restraints are added as
written to chi-square. This seems consistent with the language in
section 7.9 of the reference manual. However, if the restraint is
squared before adding to chi-square then what I said about the
negative value of the scaling term is clearly wrong.
I should point out that I have not actually looked at the source
code...
B
--
Bruce Ravel ----------------------------------- ravel at phys.washington.edu
Code 6134, Building 3, Room 222
Naval Research Laboratory phone: (1) 202 767 5947
Washington DC 20375, USA fax: (1) 202 767 1697
NRL Synchrotron Radiation Consortium (NRL-SRC)
Beamlines X11a, X11b, X23b
National Synchrotron Light Source
Brookhaven National Laboratory, Upton, NY 11973
My homepage: http://feff.phys.washington.edu/~ravel
EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/
More information about the Ifeffit
mailing list