[Ifeffit] Running (D)Artemis yields different result from that shown in (D)Artemis instruction videos

Bruce Ravel bravel at bnl.gov
Mon Oct 22 15:12:43 CDT 2012


OK, you've convinced me.

When I got into the lab this afternoon, I tried the same fit on a
Windows computer.  Much to my surprise, the result on Windows was
quite different from the result on my linux computers at home.

After a few hours of investigation, I found a problem in how Ifeffit
had been compiled on the Windows machine that I use to build the
Windows installer.

I was able to come up with a short-term solution and then built a new
installer package for 0.9.13 which i think works correctly.

I will be announcing a new release shortly.

B



On Monday, October 22, 2012 06:41:26 AM Tsuei, Ku-Ding wrote:
> Bruce,
> 
> Perhaps you noticed the "Fit color" was red (large R-factor 0.074496,
> poor fit, also seen in the attached figure in the last email) when you
> loaded in the project file I sent you. When you hit Fit button again the
> "Fit color" might turn to green indicating good fit as shown in your
> result of a much smaller R-factor (0.004265).
> 
> I did the following test on various versions of Demeter on my desktop
> and notebook computers both installed with Windows 7 SP1. Of course I
> uninstalled one version first before installing another. I tried to use
> Uninstall within the Program menu or use the Program manager. I tried to
> reboot or not to reboot after uninstallation or installation. Neither
> shows any difference.
> 
> Fit color
> 0.9.10 green
> 0.9.11 red
> 0.9.12 red
> 0.9.13 red
> 
> Only version 0.9.10 yields good fit. The latter versions would not give
> good fits even with repeated hitting the "Fit" button. I have no idea
> what causes these results but perhaps this observation provides a clue.
> 
> Ku-Ding
> 
> On 2012/10/22 上午 01:00, ifeffit-request at millenia.cars.aps.anl.gov wrote:
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> > Today's Topics:
> >     1. Re: Running (D)Artemis yields different result from that
> >     
> >        shown in (D)Artemis instruction videos (Ravel, Bruce)
> > 
> > ----------------------------------------------------------------------
> > 
> > Message: 1
> > Date: Sun, 21 Oct 2012 12:36:10 +0000
> > From: "Ravel, Bruce"<bravel at bnl.gov>
> > To: XAFS Analysis using Ifeffit<ifeffit at millenia.cars.aps.anl.gov>
> > Subject: Re: [Ifeffit] Running (D)Artemis yields different result from
> > 
> > 	that shown in (D)Artemis instruction videos
> > 
> > Message-ID:
> > 	<47CED3CD722C2A439C0D1D1056B2132517C3B082 at EX10-MB1.BNL.GOV>
> > 
> > Content-Type: text/plain; charset="us-ascii"
> > 
> > 
> > Ku-Ding,
> > 
> > I don't know what to tell you.  On the computer I am sitting in front of
> > right now, I opened your two project files and hit the fit buttons, I get
> > the same fit with only numerical differences.  Here I am cutting and
> > pasting from the two log files:> 
> > old artemis:
> >    Chi-square                  =    4334.684537717
> >    Reduced Chi-square          =     691.819976095
> >    R-factor                    =       0.004250325
> >    
> >    amp             =     0.8649100   +/-      0.0412220    (1.0000)
> >    enot            =     5.6049380   +/-      0.2950270    (0.0000)
> >    delr            =    -0.0226780   +/-      0.0023790    (0.0000)
> >    ss              =     0.0082230   +/-      0.0003250    (0.0030)
> > 
> > new artemis:
> >    Chi-square                  : 4348.7359268
> >    Reduced chi-square          : 694.0625918
> >    R-factor                    : 0.0042652
> >    
> >    amp                =   0.86526150    # +/-   0.04129645     [1.00000]
> >    enot               =   5.61081742    # +/-   0.29527844     [0]
> >    delr               =  -0.02266589    # +/-   0.00238341     [0]
> >    ss                 =   0.00822546    # +/-   0.00032571     [0.00300]
> > 
> > I don't acknowledge that there is a problem.
> > 
> > B
> > 
> > 
> > ________________________________________
> > From:ifeffit-bounces at millenia.cars.aps.anl.gov 
> > [ifeffit-bounces at millenia.cars.aps.anl.gov] on behalf of Tsuei, Ku-Ding
> > [tsuei at nsrrc.org.tw] Sent: Thursday, October 18, 2012 1:15 PM
> > To:ifeffit at millenia.cars.aps.anl.gov
> > Subject: [Ifeffit] Running (D)Artemis yields different result from that
> > shown in (D)Artemis instruction videos
> > 
> > Hi Bruce,
> > 
> > I went through your (D)Artemis instruction videos and ran the latest
> > Demetris 0.9.12 with 0.9.13 update side by side to reproduce the
> > results. However, my running yields much poorer fitting results on Au
> > foil EXAFS, even the first shell (video 03). Actually it happened using
> > the older 0.9.11 too. I also went through your Lecture videos shot at
> > Diamond and ran (D)Artemis but could reproduce your results closely. I
> > have felt puzzled for quite a while why the simplest case Au foil does
> > work well. Today I tried to run the same Au data and fitting by the old,
> > last version of Artemis 0.8.014. I could produce very good fitting on
> > the first shell with the R-factor very near that shown in the video. I
> > made sure the math expressions for the fitting parameters amp, enot,
> > delr and ss are set exactly the same, with fitting range exactly the
> > same, in both programs. Their screen outputs file is attached. The saved
> > respective project files are also attached. I copied the fit outputs
> > into their journals. I would appreciate if you may review these results
> > and help clear my puzzle.
> > 
> > Best regards,
> > 
> > Ku-Ding
> > 
> > 
> > 
> > ------------------------------
> > 
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> > 
> > End of Ifeffit Digest, Vol 116, Issue 11
> > ****************************************
> > .
> 
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-- 

 Bruce Ravel  ------------------------------------ bravel at bnl.gov

 National Institute of Standards and Technology
 Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2
 Building 535A
 Upton NY, 11973

 Homepage:    http://xafs.org/BruceRavel
 Software:    https://github.com/bruceravel




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