[Ifeffit] running diffkk and deltaf

[Matt Newville]

Hi Marie,

Sorry about this, and for the delay in responding.  Currently, diffkk
and deltaf are not currently included in the Windows Ifeffit
distribution, and are not available simply as ifeffit commands.

The "almost-good" news is that diffkk has been ported to Python, which
can, in principle, be downloaded and run on Windows machines.  This
code was ported by Adam Webb from Fortran (written mostly by me) to
Python.  For now, this code is available from
       http://cars.uchicago.edu/ifeffit/diffkk

The "less-good" news is that, when I try to use this myself, I am
getting important differences between the Windows and Unix version --
and the Windows version is definitely wrong....
In addition, it's more work to get the python code to work on Windows
(like, how to get Python to communicate to Ifeffit and what other
extensions you might need), which is not currently well-managed.   It
is possible (though no one has done it yet!) to make a standalone
executable.    Probably, we need to figure out why it's not working on
Windows....

I will try to do work on this, but life is complicated this summer, so
I can't promise when this can be completed.

--Matt

On Tue, Jul 7, 2009 at 9:20 AM, <marie-helene.tuilier at uha.fr> wrote:
>
> Hello everyone,
>
> First, I would like to pay homage to the authors of that fairly
> user-friendly software, which is very useful for a  diffusion of XAFS
> technique. Thanks to the detailed explanation found in the various
> tutorials, I became able to use it almost without any help.
> Despite every thing, I encounter now some difficulties running DIFFKK and
> DELTAF in IFEFFIT.  I am trying  to reduce DAFS data of a metallic nitride
> film at the Ti K-edge and  I need anomalous scattering factors. First I
> built diffkk.inp and deltaf.inp files following the instructions given by
> Matt Newville and Julie O. Cross in the Diffkk tutorial. Then, I begin to
> run diffkk in ifeffit 1.2.11c as follows:
>
> ifeffit> run diffkk
> ifeffit> read diffkk.inp
>
> or
>  ifeffit> run deltaf
> ifeffit> read deltaf.inp
>
> I become only a file named userenv.log  with such comments: " cannot process
> autoexec.bat". Perhaps I loaded a wrong version of IFEFFIT.
> Thank you in advance.
>
> Marie-Hélène
>
>
>
> Diffkk.inp
>
> %Anomalous scattering at Ti K-edge%
>
> Title=Ti0.5Al0.5N (2microns) XAFS data
>
> out = C:\Program Files\Ifeffit\Ti05diffkk.fpp  %output file name
>
> xmu= C:\Program Files\Ifeffit\L27ACIEReldeg.xmu  %xmu data file name
>
> isfeff=false  %is this a feff xmu.dat ?
>
> encol=1  % energy column
>
> mucol=2  % mu(E) column
>
> iz=22  % z of central atom (Ti)
>
> e0=4968.0000  % edge energy
>
> egrid= 1.0000  % energy grid
>
> ewidth=1.2000  % for broadening Cromer-Liberman f"(E)
>
> elow=70.0000  % how far below the data range to go
>
> ehigh=500.0000 %  how far above the data range to go
>
> %------------------------%
>
> Deltaf.inp
>
> %Bare atom resonant scattering factors at Ti K-edge%
>
> Title=Ti0.5Al0.5N (2microns) delta f"
>
> out = C:\Program Files\Ifeffit\Ti05deltaf.fpp  %output file name
>
> iz=22  % z of central atom (Ti)
>
> e0=4968.0000  % edge energy
>
> ehigh=500 %  how far above the data range to go
>
> elow=70  % how far below the data range to go
>
> egrid= 1  % energy grid
>
> ewidth=1.2  % for broadening Cromer-Liberman f"(E)
>
> end
>
> %------------------------%
>
>
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