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Mantid Total Scattering

What it does

Runs MantidTotalScattering <https://github.com/neutrons/mantid_total_scattering>_ on NeXus files from your history and produces the normalized structure factor S(Q) together with GSAS and Topas exports.

Inputs

The sample and normalization (vanadium) files are required; the three background inputs are optional. Each accepts several files, which the reduction sums. The files can come straight from Sample Simulator (Diffraction) or be measured runs saved as NeXus.

If you do not supply a sample background, the tool generates a zero-signal background so that the container subtraction the reduction always performs leaves your data unchanged.

Leaving the calibration and grouping inputs empty uses the NOMAD calibration and 16x8 grouping shipped inside the tool image, so a run needs no more than a sample file and a normalization file.

Outputs

  • S(Q) - the reduction's SofQ NeXus file
  • GSAS - the .gsa export
  • MTS input JSON - the exact configuration used, so any run can be reproduced with mantidtotalscattering input.json
  • console output and a collection of the per-bank Topas .xye files

Limitations

The Placzek inelastic correction reads beam monitors from the raw run through the analysis cluster's catalogue and therefore cannot run on file-based input.

Sums over banks (SumBanks) are not exposed because the current reduction ignores that key.

Link to Galaxy