[Ifeffit] Slight Problem with the new ARTEMIS

Norbert Weiher weiher at tech.chem.ethz.ch
Tue Oct 7 04:18:53 CDT 2003

Dear Friends,

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.

By the way: The chi-square maps are doing well. I am at the state of applying 
them to my systems. The GUI is horrible still, but the algorithm works. 
Thanks again to Matt for coding the library which does this work for me :)


Dr. rer. nat. Norbert Weiher (norbertweiher at yahoo.de)
Institute for Chemical and Bioengineering - ETH Hönggerberg
HCI E 117 - 8093 Zürich - Phone: +41 1 63 3 48 32

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