[Ifeffit] Slight Problem with the new ARTEMIS
newville at cars.uchicago.edu
Tue Oct 7 10:42:26 CDT 2003
On Tue, 7 Oct 2003, Peter Pfalzer wrote:
> Hi all,
> > I found a slight problem with the new ARTEMIS - I use the latest package for
> > ifeffit (1.2.3) and HORAE (0.24).
> > When you do a fit and look at the fit results for the current fit it seems
> > that the program does not update all fit statistics the first time you do a
> > fit. For example, when I switch from a single-shell fit to a dual-shell mode
> > (from 4 to 8 variables), I get still 4 variables in the first run. When I
> > re-calculate, it updates everything correctly. It's just for the number of
> > variables - the rest seems to be updated in the first run.
> I believe this is not an ARTEMIS problem but an IFEFFIT bug: I have seen
> the same behaviour on updating of "#(fit variables)" while using GIFEFFIT.
Yep, this is my fault. The feffit() command is not setting n_varys
correctly after a fit. The minimize() command is doing this ok.
It's an easy fix, and I should be able to post an update within a
day or two.
This may be somewhat unrelated, but I'll go into anyway: For what
it's worth, n_varys is set _after_ the fit is completed (assuming it
works correctly!). So if you do a fit, and then guess another
variable, n_varys will still hold the number of fit variables in the
most recent feffit() or minimize() fit. It's been suggested (by
Bruce) that knowing the number of guessed set, and defined variables
would also be helpful. I'll try to add this as well, but won't
hold up the update for this...
I'll also look into addressing the column label bug in the other
thread as well. And finally, since there were no complaints about
the Windows update procedure or the new feff6, I'll make that an
automated update when I make these other fixes as well.
Thanks for all the bug reports!!
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