[Ifeffit] synthesis of EXAFS via larch

[Katy Smith]

That's Fantastic.
Thanks for swift reply, Matt.
Best regards,
Kate

On 20 March 2018 at 18:35, Matt Newville <newville at cars.uchicago.edu> wrote:

> Hi Katy,
>
>
> On Tue, Mar 20, 2018 at 11:34 AM, Katy Smith <katy.g.smith at gmail.com>
> wrote:
>
>> I seem to be able to make some progress in using Larch, thanks to the
>> developers. I wish to produce a plot in R rather than k, what would be the
>> equivalent commands to ff2chi, path.k etc as per the
>> /examples/feffit/doc_feffdat3.lar?
>>
>
>
> The sum with `ff2chi` only sums in k-space.  But the output is ready to do
> a Fourier transform with `xftf` (short for "XAFS Fourier Transform
> Forward").  So, building on doc_feffdat3.lar,  you could do
>
>    # sum of paths (assumed to be defined already), writing chi(k) to
> "mysum":
>    ff2chi([path1, path2, path3, path4, path5], group=mysum)
>
>    # now do an XAFS Fourier transform on that group to go from k to R
> space:
>    xftf(mysum,   kweight=2,  kmin=3, kmax=15, window='kaiser', dk=4)
>
>   # plot of |chir(R)| for this sum
>   plot(mysum.r,  mysum.chir_mag, label='sum of paths', xlabel=r'$R
> \rm\,(\AA)$',ylabel=r'$|\chi(R)| \rm\,(\AA^{-3})$')
>
> We're working to release the next version of Larch very soon, which
> includes common xafs plotting commands so that the
> last line there could be written as "plot_chir(mysum, label='sum of
> paths')".
>
> --Matt
>
>
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