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TeixeiraWaterIqtFT for ConvFit tab #37237

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2 tasks done
robertapplin opened this issue Apr 29, 2024 · 0 comments · May be fixed by #39086
Open
2 tasks done

TeixeiraWaterIqtFT for ConvFit tab #37237

robertapplin opened this issue Apr 29, 2024 · 0 comments · May be fixed by #39086
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@MohamedAlmaki
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Indirect/Inelastic Issues and pull requests related to indirect or inelastic ISIS Team: Spectroscopy Issue and pull requests managed by the Spectroscopy subteam at ISIS
Milestone
Release 6.13

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@robertapplin
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robertapplin commented Apr 29, 2024 •
edited by MohamedAlmaki
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Stakeholder: Spencer Howells

Description
We want to implement a slightly more complex version of the TeixeiraWaterIqt function in Mantid. We can call it TeixeiraWaterIqtFT for now. We then want to make this function available in the ConvFit tab of the QENS Fitting interface.

The TeixeiraWaterIqtFT will transform to Sqw much like the StretchedExpFT function does as compared to StretchedExp. From Spencer:

Several decades later ORNL improved on his method when they wrote StretchedExpFt. This calculates Iqt and transforms to Sqw in the fitting of Sqw data.
I’ve tested both methods on my data and the agreement is good which gives more faith in the results for tau & beta. 
 
I was then wondering if we could do the same for TeixieraWaterIqt using the code for StrechedExpFT as a template. I think users would like the fitting of Sqw better.

The current TeixeiraWaterIqt stays so that we can still use it in IqtFit on the Iqt data.

StretchedExpFT is the template to use.

User can then use IqtFit on the Iqt data and the new FT version (TeixieraWaterIqtFT) in ConvFit on the Sqw data.

Fitted parameters from the 2 fits can then be compared. It may well be that the Sqw version would be the more reliable.

Comparison of the two fit types:
Iqt_Conv_fits.pdf

Acceptance Criteria

  • The TeixeiraWaterIqtFT function is implemented inside Mantid
  • The TeixeiraWaterIqtFT function is accessible from the ConvFit tab under the "Fit type" option
@robertapplin robertapplin converted this from a draft issue Apr 29, 2024
@robertapplin robertapplin added ISIS Team: Spectroscopy Issue and pull requests managed by the Spectroscopy subteam at ISIS Indirect/Inelastic Issues and pull requests related to indirect or inelastic labels Apr 29, 2024
@robertapplin robertapplin moved this to Planned in ISIS Spectroscopy Jul 17, 2024
@robertapplin robertapplin modified the milestone: Release 6.11 Jul 17, 2024
@robertapplin robertapplin moved this from Planned to In Progress in ISIS Spectroscopy Oct 21, 2024
@MohamedAlmaki MohamedAlmaki linked a pull request Mar 20, 2025 that will close this issue
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Labels
Indirect/Inelastic Issues and pull requests related to indirect or inelastic ISIS Team: Spectroscopy Issue and pull requests managed by the Spectroscopy subteam at ISIS
Projects
ISIS Spectroscopy
Status: In Progress
Milestone
Release 6.13
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Add TeixeiraWaterIqtFT fitting function to QENS ConvFit tab mantidproject/mantid
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@robertapplin @MohamedAlmaki