Two Fundamental Questions

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ali dordaee

Mar 5, 2021, 2:06:07 AMMar 5
to diffpy-users
 Hi everybody, unfortunately I am not a physicist and if my questions are not that professional, I apology beforehand. There are two main questions I have;

 1. In the github page of diffpy, there are so many modules, I have searched them quite alot but could not find the equations in which diffpy cmi refines the parameters. The other day I was searching the equation in which diffpy-cmi reads the lattice parameter(a) from cif file and I could not find it. In fact, I wanna learn what are the equations diffpy-cmi uses in refining parameters like ADP's, Q's(Q_damp, etc.) and calculating simple things like lattice parameters and refining them.

 2. When we say "Fitting", we mean we are fitting a function to a discrete set of data(which is our blue dotted line or experimental data here), to obtain the properties and behavior of the data. Am I right? but in diffpy-cmi, I noticed when I save G_calc (which is usually that red continuous line), I face another discrete set of array. I expect a function(the fitted function), like something we do in conventional XRD softwares(like Gsas) to fit a function to the existing discrete Intensities.

 Thanks in advance,
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