[Ifeffit] Fit with Artemis in Demeter

Bruce Ravel bravel at bnl.gov
Thu Sep 29 11:00:06 CDT 2011

On Thursday, September 29, 2011 11:26:08 am Kleper Rocha wrote:
> I am trying to use the Artemis in Demeter to fit a spectra of Pt foil (data
> treated in Athena follow in attachement). 

Hi Kleper,

That's not Pt foil data.  You got that data from the
examples/recipes/Histogram/ folder in the source distribution.  The
data are from a nanoparticle, so the results you get will be quite
different from a Pt foil.

The purpose of the things in that folder are to demonstrate a
still-experimental, largely undocumented interface in Artemis to the
results of a molecular dynamics simulation.

> I am utilizing the first shell coordination and, exactly as
> demonstrated in Bruce's videos, I put the parameters amp, enot, delr
> and ss. If I make all parameter as "guess" the fit is not good and
> the value of amp is low as expected from old Artemis.  In this way,
> I make amp equal 1, delr equal 0, ss equal 0.003 and set these
> values. The enot was equal 5, maked as "guess" and the fit was made.
> The value found for enot was "grab" and then maked as "set". Then,
> the ss parameter was make as "guess" and when I press the Fit
> button, all windows of Artemis are closed. Please, what's the
> matter?

So, here's the thing about Demeter -- it's brand new software and
still being beta tested.  If it crashes, it's because you found a
bug.  It's not that you did something wrong -- you have found a
problem that I need to correct.

If you are running this on Windows, please send me the file
%APPDATA%\demeter\dartemis.log, which contains the error messages
associated with the crash you observed.  

On Windows XP, %APPDATA% = C:\Documents and Settings\<user name>\Application 

On Windows 7, %APPDATA = C:\Users\<user name>\AppData\Roaming

If you are running this on linux, start artemis from the command line
by typing "dartemis", then cut and paste the error messages from the
crash into your email.

When the new software crashes, a useful bug report contains those
error messages.  If you do not send me those error messages, I will not
be able to help you.



 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

 My homepage:    http://xafs.org/BruceRavel
 EXAFS software:  http://cars9.uchicago.edu/ifeffit/Demeter

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