- Ifeffit - millenia.cars.aps.anl.gov

Trying to get started
by doug pease 09 Feb '04

09 Feb '04

Hello All, I am trying to get started using Athena/Artemis. But I have the following problem. My computer is nearly brand new, uses XP and I now have 384 MB of RAM to go along with only 2.71 out of 35.54 GB used on the hard drive. But after I import data into Athena, and give the go ahead, the graphic screen just comes up and hangs up blank. It does NOT graph the data. If I try this on my lab computer that uses 98 there is no such problem.....the graphic screen works well. (There I get the well known "out of parameter space" error if I try to get much further. I would prefer to use my home computer, but will also try to fix up the old lab computer to work as recommended.) I am suspicious that this problem of the graphic screen hanging up with the XP computer might have something to do with my new computer having a liquid crystal display monitor???? Any ideas?? Sincerely, Doug Pease

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RE: [Ifeffit] Trying to get started
by SCHLEGEL Michel 177447 09 Feb '04

09 Feb '04

Doug, Scott, > This may be a brand new bug in the Ifeffit 1.2.5 download. > I am also using XP, and it was working fine under 1.2.4. > I downloaded 1.2.5, and when I try to import any data > (even the example files that come with the package) into > either Artemis or Athena, they crash when they try to display > on the graphics screen. To be specific, I can see the data > get read in, but when it gets to the stage of graphing the > data, the main Artemis or Athena screen vanishes, the program > icons go away from the task bar, and the graphics screen remains, > but it is blank. The very same thing happened to me on a Windows 2000 PC. I tried to remove and reinstall completely Ifeffit 1.2.5, but it didn't work. Then I removed Ifeffit 1.2.5 (including erasing the folders by hand once the 'uninstall' software was run), and installed Ifeffit 1.2.4: same trouble. And Ifeffit 1.2.2: bis repetita non placent. Finally, I had to dig out an old Ifeffit 1.0075 version (sigh...) Also, these problems appeared after I once ran the Ifeffit Updater 1.0. I wonder if there is any communication problem between the updater and the Ifeffit package, or if the new Ifeffit packages are writing files that can be neither removed upon uninstall, nor overwritten on re-installation. Best regards, Michel Schlegel

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Re: [Ifeffit] Trying to get started
by SCalvin100＠aol.com 08 Feb '04

08 Feb '04

Hi Doug, This may be a brand new bug in the Ifeffit 1.2.5 download. I am also using XP, and it was working fine under 1.2.4. I downloaded 1.2.5, and when I try to import any data (even the example files that come with the package) into either Artemis or Athena, they crash when they try to display on the graphics screen. To be specific, I can see the data get read in, but when it gets to the stage of graphing the data, the main Artemis or Athena screen vanishes, the program icons go away from the task bar, and the graphics screen remains, but it is blank. I had not yet determined for sure that this was the fault of the new version...I was going to try some things like redownloading it, and checking to see if 1.2.4 still runs, but if you're seeing this too it may be a problem. --Scott Calvin Sarah Lawrence College

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an input data question of Athena
by hsnuboy 05 Feb '04

05 Feb '04

Dear IFEFFIT folks, Hello, I've been on the mailing list for a long time. It's really helpful for the advice from every expert. I have a problem about data input into Athena. When I want to input my experimental data, Athena replied the cord said that: ############################################################ Use of uninitialized value in subtraction (-) at athena line 2828, <F> line 1. Tk::Error: wrong # args: should be ".frame3.frame.canvas bbox tagOrId ?tagOrId .. ...?" at Tk.pm line 228, <F> line 1. Tk callback for .frame3.frame.canvas [\&main::read_file,0] (menu invoke) ############################################################ and I caanot input my data in to Athena. Is there anyone happens to know this problem? Thank you! Good day Yu-Chuan Lin

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W-O ss
by Tamas Varga 05 Feb '04

05 Feb '04

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Ifeffit 1.2.5
by Matt Newville 05 Feb '04

05 Feb '04

Hi Everyone, I've just posted Ifeffit 1.2.5 on the Ifeffit web pages and to Sourceforge.net. Source code, full windows installer, and Mac OS 10.3 installer are available. The automatic update for windows should be posted in the next couple of days. There are several bug fixes / improvements in the base Ifeffit library. Very briefly, the changes are: - improved feff path lists - fixed problems with spline() clamps - fixed problems with restraints in feffit(), - chi_noise() now estimates 'kmax_suggest', approximately the k-value above which the data is dominated by noise. - added random() command to generate arrays of random numbers. - screen messages for autobk/feffit/feff6 are now sent to a *.run file, and any errors cause a *.err file to be written. On Windows and Mac, the 'choose an input file' wrapper for these programs warn if an error happened, and offer to show you the *.run file. A more complete list of changes is below. The Windows installer contains (what I believe are) the latest versions of Athena, Artemis, and SixPack. The Mac version includes the latest versions of Athena and Artemis. Let me know if you have any questions or problems, --Matt * Version 1.2.5: bug fixes, improved feff path lists, fixed problems with spline() clamps, restraints in feffit(), altered screen messages for autobk/feffit/feff6, and added random() command to generate arrays of random numbers. - path lists for feffit(), ff2chi(), erase(), and show() can now range over undefined paths, so that feffit(1-100,...) will use all *currently defined* paths between 1 and 100 (inclusive), even if only paths 2, 8, and 55 are defined. Here are some related changes: o path indices are strictly checked to be in the range 1..9999. o since the maximum path index is 9999, the list '1-9999' means 'all defined paths'. This can be abbreviated as 'all', as in: ff2chi(all,group=ff) which will sum all curently defined paths. o erase(@paths) and erase(@path=all) are now equivalent, both erasing all defined paths. o when erasing a path, the feff data associated with a path will be freed (if it's not in use by another path) so that new feff paths can be used. - added random() command, to generate an array of random numbers, using uniform, gaussian, or normal distributions. syntax is: random(output=my.random, npts=200, dist=normal, sigma=2.) where sigma will be (approximately) the standard deviation of the normal and gaussian distributions, or the scale of the uniform distribution. Sigma is 1 unless explicitly set. You can optionally reset the seed of the random number generator with the seed keyword. The gaussian and normal distribution appear very similar, and can both be used to simulate noise in data. - chi_noise() now generates 'kmax_suggest', an estimate of the maximum usable k-value for the data, based on the estimated noise in the data. In early tests, this appears to be a reasonable estimate for 'noisy data', and a bit pessimistic for clean data. Please use view this value as a guide. - clamps in spline() now try to bring chi() to zero at kmax/emax and kmin/emin instead af last and first data point. - an error in feffit() for how multiple restraints were applied has been fixed. multiple restraints can now be applied and mixed freely with multiple k-weights and multiple data sets. - improved screen messages printed by autobk/feffit/feff6: o replaced all print* statements with 'call echo()' o messages 'echo'ed to the screen are now 'tee'd to the run files autobk/feffit/feff6.run o replace all 'stop' statements with a 'call echo()' and the creation of an error file autobk/feffit/feff6.err. If this file exists after a run of autobk/feffit/feff6, then an error did occur; after successful runs, the error file will not exist.

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combining marked groups
by dmc＠pdx.edu 04 Feb '04

04 Feb '04

Ifeffit Dudes, I've tried to plot several groups together in Athena and then saved them together under "Save Marked Groups---chi(k)." It seems to work fine, but then when I try to open it up in Artemis I can't do anything. If I try to graph something, it closes. I can't do a fit b/c there are no parameters. My question is this: how can I average and then fit several data files? Thanks, Dan

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the exact edge position
by gabriel rosenblum 02 Feb '04

02 Feb '04

Hi I would like to know what is the exact way to find the edge position of a sample, and I wonder If anyone can help. Currently, I analyze few samples with minor changes, and I suspect those changes might affect edge shifts. The different samples are absolutely aligned, and the next step is to find the edge position of each, and compare the shifts with respect to the reference. When using ATHENA, a circle appears approximately where the edge should be, whereas a different result for the edge position appears when analyzing with UWEXAFS package � by viewing the maximum point of the first derivative of mu(E). I would also like to know, what is the correct definition of the edge position. Thanks. Gabi. __________________________________ Do you Yahoo!? Yahoo! SiteBuilder - Free web site building tool. Try it! http://webhosting.yahoo.com/ps/sb/

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Spine Clamps and Some Fit Results
by dmc＠pdx.edu 29 Jan '04

29 Jan '04

Dear Panel of Feffit Experts, I have two questions for you, with several parts. I am looking at Lithium Cobalt Oxide annealed at 200 C. (1) In Athena what exactly do the varying levels of spine clamps mean? When do I need to use them? I've been ignoring them up to now, but I think that it might help my resulting fit, which brings me to my second part. (2) By looking at my results is there any advice you can give me? Do my reduced chi-squared, R-factor and correlated variables look good? I know that the R-Factor should be below 0.05, but what about red chi-squared (depends on the material)? Also, I am concerened that my amp (SO^2) should be closer to 1. I am using the einstien model and e01 refers to the farther 3 of my 4 paths. What else should I consider? Thanks, Dan Carter Hunter College Results: Independent points = 11.225585938 Number of variables = 5.000000000 Chi-square = 66.894398861 Reduced Chi-square = 10.745076774 R-factor = 0.040027549 Measurement uncertainty (k) = 0.002990761 Measurement uncertainty (R) = 0.069932022 Number of data sets = 1.000000000 Guess parameters +/- uncertainties: e0 = -3.9151859 +/- 2.3534572 delr = -0.0189516 +/- 0.0134287 ampg = 0.9492922 +/- 0.0001603 e01 = -9.3741702 +/- 2.5615506 theta = 415.2229263 +/- 89.8481275 Restraints: amp = 0.7077880 Set parameters: ampt = 0.9500000 scale = 1000.0000000 temp = 300.0000000 Correlations between variables: ampg and theta --> -0.9015 delr and e01 --> 0.8551 e0 and delr --> 0.7809 e0 and e01 --> 0.6858 All other correlations are below 0.25

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Re: ifeffit list index
by Peter Southon 28 Jan '04

28 Jan '04

> Date: Mon, 26 Jan 2004 17:02:24 -0600 (CST) > From: Matt Newville <newville(a)cars.uchicago.edu> > > Could this FAQ sufficiently fill the role you're thinking of? Not precisely what I had in mind, its better. Would it be possible to add links from the faq to threads in the archived mailing list? This way somone (anyone) can add important mailing list discussions to the faq without re-typing a whole bunch of stuff. Peter ------------------------------------------------- This mail sent through IMP: www-mail.usyd.edu.au

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