[RMCProfile-users] Instrumental resolution with different datasets

[Chris Kerr]

I wrote a Python package to help with correcting the for instrumental 
resolution in ToF data - you can find it at
https://gitlab.com/proffits/proffits
An example of how to use it can be found at 
https://gitlab.com/proffits/example

Other similar tools are MCGR and MCGRToF

Feel free to contact me if you have any questions.

On Tuesday 22 Mar 2016 19:52:05 stefano checchia wrote:
> Good evening,
> 
> I've got a few questions concerning the way RMCprofile handles
> instrumental resolution.
> Premise: I'm currently trying to understand why both the D(r) and F(Q)
> functions calculated in my RMC runs, apparently, don't match very well
> the decay of the experimental D(r) and F(Q). As a result, unwanted
> disorder might be introduced in the model, just like the footnote in
> p.10 of the manual of v.6.5.2 points out. This is best observed in the
> D(r) fit residual at different stages of the calculation, in which the
> RMC D(r) fits more accurately either the low-r range or the high-r range
> depending on the disorder in the model.
> 
> 1.
> Initialising the Bragg refinement of TOF data produces the .instfile
> containing one block of diffractometer constants and profile parameters
> for each of the detector banks. During the RMC run, the Bragg fit of the
> histogram I selected in the get_gsas_braggroutine (say histogram 4 from
> bank 4) will obviously be based on the parameters of bank 4. But since
> I'm not declaring which detector banks were used for getting the total
> scattering data (and the respective fits are not affected by histogram
> choice) does RMC take into account all the detector banks provided in
> the .instfile when fitting to the D(r) and F(Q)?
> 
> 2.
> If so, is this behavior enabled by the RESOLUTION_CONVOLUTIONflag? Is it
> ignored otherwise?
> Can the resolution correction described in the /MCGRtof/ paper be
> applied as suggested in the manual?
> 
> 3.
> Should I include in the .instfile the detector banks that were ignored
> for the sake of practicality during the Rietveld refinement?
> 
> 4.
> Is the F(Q) endpoint the part of the input defining the Qmax for PDF
> calculation?
> 
> 
> Thanks,
> Stefano
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