That's Fantastic. Thanks for swift reply, Matt. Best regards, Kate On 20 March 2018 at 18:35, Matt Newville <newvi...@cars.uchicago.edu> wrote:

> Hi Katy, > > > On Tue, Mar 20, 2018 at 11:34 AM, Katy Smith <katy.g.sm...@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 > > > _______________________________________________ > Ifeffit mailing list > Ifeffit@millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit > >

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