As I happen to be in Italy (at Elettra) at the moment and am on the same time, I thought I would reply. Have you tried using the artemis module for reading in the feff.inp file. I have done this many times and successfully exported the pdb file. For viewing the pdb file I used to use vmd (from the University of Illinois -- a free program and capable of ray-tracing and atom selection by type, distance etc.), but now I am using crystalmaker which does more in the crystallography front. Paul On May 18, 2004, at 2:36 PM, Stefano Ciurli wrote:
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
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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
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