Dear all, Is there any way to create "data" using just a FEFF calculation? I mean, can I use Artemis to create a theoretical EXAFS spectrum from a FEFF calculation without fitting it to any actual data? After seeing my data (from messy environmental soil samples), I came up with another idea for a compound that might be in it (a compound that I hadn't thought of before and so do not have real data from having run it as a model compound), and am trying to figure out the best way to incorporate that new compound into my fit. Thanks, Sarah Johnson
Hi Sarah, Yes, you can do a "fit" without any 'guess'ed values to get a theoretical XAFS spectra. In artemis, open any data file, then the desired feff calculation. You can change the definitions for any of the path parameters in the page for each path, and the values for the variables in the 'Guess, Def, and Set Parameters' page. Then, under the 'Data' menu, you can choose 'Sum Paths (no fit) for this data'. You could also simply change all 'Guess'es to 'Set in the 'Guess, Def, and Set Parameters' page and do a "Null Fit". I don't know of a way to do this in artemis without a data file, but that doesn't mean you have to look at the data.... Hope that helps! --Matt
Hello, I'm currently trying to fit exafs data using the ARTEMIS script to FEFFIT but I'm facing some problems as I often get the follwing error message: "Too many parameters Use of unitialized value in concatenation (.) or string at Tk.prm line 361. Error: Runtime exception" I don't know how to deal with it. Maybe you have already experienced this. I thank your answer in advance, Hugo Carabineiro
Dear Hugo, On Mon, 15 Dec 2003, Hugo Carabineiro wrote:
Hello,
I'm currently trying to fit exafs data using the ARTEMIS script to FEFFIT but I'm facing some problems as I often get the follwing error message: "Too many parameters Use of unitialized value in concatenation (.) or string at Tk.prm line 361. Error: Runtime exception" I don't know how to deal with it. Maybe you have already experienced this.
I thank your answer in advance, Hugo Carabineiro
Bruce is out of reach right now, and I don't know the artemis code well enough to answer easily. Could you send a simple example that causes this error? --Matt
On Monday 15 December 2003 12:12 pm, Hugo Carabineiro wrote:
Hello,
I'm currently trying to fit exafs data using the ARTEMIS script to FEFFIT but I'm facing some problems as I often get the follwing error message: "Too many parameters Use of unitialized value in concatenation (.) or string at Tk.prm line 361. Error: Runtime exception" I don't know how to deal with it. Maybe you have already experienced this.
I thank your answer in advance, Hugo Carabineiro
Hi Hugo, First off, I apologize for taking so long to respond to this email. I left for vacation the day before you sent it and I was not reading email while I was away. (That's what made it was vacation ;-) You don't quite give me enough information to really understand your problem. I will certainly need more details. I give some hints about how to submit a bug report that is useful to me at this web page: http://leonardo.phys.washington.edu/~ravel/software/exafs/bugs.html If you read over that page carefully and provide me with the information that I need, I will be very happy to troubleshoot your problem. Regards, B -- Bruce Ravel ----------------------------------- ravel@phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/
participants (4)
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Bruce Ravel -
Hugo Carabineiro -
Matt Newville -
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