[Ifeffit] graphics and fit

[Stefano Ciurli]

Hello Bruce,

I tried to read in a feff.inp file with TkAtoms in order to 
eventually export it as a pdb file and read it using any molecular 
viewer. The file is attached and feff6 works well with it. However, 
when I try to read it in using TkAtoms, I get the following error 
message:

"K": Atoms detected tainted data among the atoms coordinates. The 
tainted parameter was set to zero

then, when I skeptically hit the OK button, I get the subsequent message:

Error: unnmatched ) in regex; marked by <-- HERE in m/\bev)<-- HERE 
\b/ at /Library/Perl/5.8.1/darwin-thread-multi-2level /Xray/Atoms. pm 
line 462, <$fh> line 2

Any clues to solve this? I suppose it is a matter of feff.inp file 
format? I am using a free format, and it works for feff6...

I am using a G4 Powerbook with OSX 10.3.3

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
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