[Ifeffit] pre-release for Demeter 0.9.20 (Bruce Ravel)

[Bruce Ravel]

On 06/28/2014 07:59 AM, madhusmita sahoo wrote:
> One more problem is there, when i am saving the data in atoms and
> reopening it, the Z co-ordinate of Ti site is getting changed from
> -0.125 to 0.875 automatically.

That's not a problem.  Those are the same coordinate.

 > I have tried the 64 bit version of  Demeter 0.9.20. Initially when i
 > entered all the details for anatase, it gave the required paths. But
 > when i pressed first hit button it showed perl has stopped working.
 > so i cancelled and it got closed. after that when i am trying to run
 > atoms I am not getting the required paths. rather I am facing the
 > same old problem of having 6 oxygen atoms in the first co-ordination
 > instead of 4 and 2 oxygen atoms at different R( i.e 1.9339 and
 > 1.9796). Attaching the input file and the generated paths.

It occurs to me that this may answer your question:

   http://bruceravel.github.io/demeter/artug/extended/fuzzy.html

That is, I suspect that you have been asking about a documented feature 
of Artemis, but that I have not been understanding your question.

B

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

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

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