Re: [Ifeffit] How do I create a histogram based on R-space values

2020-12-10 Thread Matt Newville
Deepak, On Wed, Dec 9, 2020 at 9:27 PM Deepak Varanasi wrote: > Good evening > > May I also know how to calculate the necessary ingredients in building a > histogram such as R and N? > The analysis of EXAFS to extract structural parameters is slightly complex. There is quite a bit of literatur

Re: [Ifeffit] How do I create a histogram based on R-space values

2020-12-10 Thread Uma Mahendra Kumar K
55 AM To: XAFS Analysis using Ifeffit Subject: Re: [Ifeffit] How do I create a histogram based on R-space values Good evening May I also know how to calculate the necessary ingredients in building a histogram such as R and N? I suppose R is just the R-space stuff so how do I calculate N? Is it s

Re: [Ifeffit] How do I create a histogram based on R-space values

2020-12-09 Thread Deepak Varanasi
Good evening May I also know how to calculate the necessary ingredients in building a histogram such as R and N? I suppose R is just the R-space stuff so how do I calculate N? Is it simply the number of peaks in my R-space graph or something else entirely? I need to be able to construct the hist

Re: [Ifeffit] How do I create a histogram based on R-space values

2020-12-09 Thread Matt Newville
Deepak, The data files you sent appear to be plots of XAFS |chi(R)|, including offsets for the plotting. That is certainly a reasonable visualization to make for EXAFS data and Demeter can make those easily. But |chi(R)| is not a histogram of the number of atoms as a function of distance. That

Re: [Ifeffit] How do I create a histogram based on R-space values

2020-12-09 Thread Deepak Varanasi
Good afternoon Yes. The files I sent in my email belong to ones with multiple scans of the same sample. Moreover, this is my first time creating a histogram with such kind of data and therefore, have no clue what to do or expect. I honestly do not even know how to approach it and you all are m

Re: [Ifeffit] How do I create a histogram based on R-space values

2020-12-09 Thread Robert Gordon
When i look at the files you included, I see R-value in the first column, then what I am assuming are the (magnitude of) Fourier transforms of different data sets selected for export, with vertical displacements of 10 or 25 between each data set. A histogram plot would involve extracting N and

[Ifeffit] How do I create a histogram based on R-space values

2020-12-09 Thread Deepak Varanasi
 Good afternoon I hope that everyone is safe and healthy. I am trying to create a histogram of Number of atoms vs. the radial distance between the central atoms and their neighbours  (in Angstroms). I have the R-space data for 3 of my “central atoms” but I do not know how to create a histogram usin