Hi, 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!! --Matt