[Ifeffit] athena 0.8.030, artemis 0.7.008, hephaestus 0.04

[Stefano Ciurli]

Hi Bruce,

>You don't! ;-)

I did NOT indeed! :-))

>Like Matt said, you should try to find a much smaller and simpler
>project that shows the same behavior.

I was myself very much astonished by how large the file is.

>There must be something else wrong here.  I just had my computer tell
>me how big each artemis project on my computer is and none of them are
>bigger than a Meg.  I have trouble imagining how an artemis project
>could get to be 195 Mb.

OK. I re-built the project I was meant to send 
(!) and listen up: the size is 380 kbytes! I 
checked what was in the large zip file and it 
contained all sorts of additional fits and feff 
calculations that I had run within the same 
artemis session. I guess that I should not do 
that. In any case, it is not worth any more 
discussion. I am confident that the problem with 
Aquaterm was linked to the anomalously large size 
of the apj file.

>The only thing I can think of that could cause an artemis project file
>to grow absurdly large is if you are running HHUUGGEE feff
>calculations.  It is unlikely that you have data with measurable
>signal much past about 5 or 6 Angstroms.  It is therefore unnecessary
>to have feff compute paths much beyond that.  If you are setting RMAX
>to 10 or 12 or something like that in the feff.inp file, then you are
>generating a monsterous but unnecessary number of paths.  195 meg's
>worth seems unlikely, but who knows.

no, I am NOT running large calculations at all. 
The total number of atoms is about 20, as I am 
working on a metal ion site in a protein in 
solution, so I do not go over 6 Å, and I fit at R 
less than 5.

>P.S.  Actually, I can imagine another way that a prior version of
>Artemis could get to be that big.  It's obscure and not worth
>explaining here, particularly since the most recent version of Artemis
>does not have this problem any more.  You could install the latest
>then try rebuilding the project from scratch.

that is what I did. The latest release is much 
much nicer as it solves several little 
incongruencies present in the old one, especially 
when opening and closing projects (small ones! 
:-)) or managing feff.inp files.

Thanks a lot,
Stefano
-- 
____________________________________________

Stefano Ciurli
Professor of Chemistry
Department of Agro-Environmental Science and Technology
University of Bologna
Viale Giuseppe Fanin, 40
I-40127 Bologna
Italy
Phone:	+39-051-209-6204
Fax:	+39-051-209-6203

"Fatti non foste a viver come bruti,
ma per seguir virtute e canoscenza"
Dante Alighieri - Inferno - Canto XXVI

"Ihr seid bestimmt, nicht Tieren gleich zu leben,
Nein, Tugend zu erringen und Erkenntnis"
"Ye were not form'd to live the life of brutes,
But virtue to pursue and knowledge high"