feat: initial beer mcstas workflow #184
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src/ess/beer/conversions.py
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| def compute_tof_from_known_peaks( | ||
| da: DetectorData[RunType], graph: ElasticCoordTransformGraph | ||
| ) -> DetectorTofData[RunType]: | ||
| return da.transform_coords( |
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This is badly named, since it computes dspacing etc in addition to tof. That's just how it works right now to get the demo notebook running without too much effort. I would like to connect to the regular powder diffraction workflow after this point.
| 'tof': _tof_from_dhkl, | ||
| 'coarse_dhkl': _compute_d, | ||
| 'theta': lambda two_theta: two_theta / 2, | ||
| 'dhkl_list': lambda: dhkl_list, |
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@jl-wynen in chat you mentioned it's better to generate a new _compute_d function binding dhkl_list in its scope instead of having dhkl_list be an "intermediate" here and then use keep_intermediate=False. The plan is to do that eventually
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The notebook in its current shape is mainly there to be able to display the current status of the implementation to Celine. When we know more it will be replace by a more useful tutorial notebook.
src/ess/beer/clustering.py
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| da.coords['coarse_d'] = ( | ||
| constants.h | ||
| / constants.m_n | ||
| * (da.coords['event_time_offset'] - da.coords['approximate_t0']) | ||
| / sc.sin(da.coords['two_theta'] / 2) | ||
| / da.coords['L0'] | ||
| / 2 | ||
| ).to(unit='angstrom') |
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Bit low-level, but since I noticed this: Can you use https://github.com/scipp/scippneutron/blob/5acb18bc675eba373fae94ea73012d599e1e1f49/src/scippneutron/conversion/tof.py#L61 instead of reimplementing it here?
src/ess/beer/workflow.py
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| 0.5107, | ||
| 0.5107, | ||
| 0.5102, | ||
| 0.5057, |
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Where do those number come from and what sample do they apply to? And why are they hardcoded in the package?
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They are peak positions for a particular test sample. They should not be hardcoded in the package
| "wf = BeerMcStasWorkflowKnownPeaks()\n", | ||
| "wf[Filename[SampleRun]] = mcstas_duplex(9)\n", | ||
| "da = wf.compute(DetectorTofData[SampleRun])\n", | ||
| "da.hist(dspacing=dspacing).plot()" |
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Why does this data have a dspacing coord? It should be in tof, not dspacing.
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Yes I agree, it should just have tof.
| "wf = BeerMcStasWorkflow()\n", | ||
| "wf[Filename[SampleRun]] = mcstas_duplex(9)\n", | ||
| "da = wf.compute(DetectorTofData[SampleRun])\n", | ||
| "da.bins.coords['dspacing'] = (sc.constants.h / sc.constants.m_n * da.bins.coords['tof'] / sc.sin(da.bins.coords['two_theta'] / 2) / da.bins.coords['Ltotal'] / 2).to(unit='angstrom')\n", |
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This one doesn't have dspacing? Then it should be a different type.
Fixes #180 #181
Initial data reduction workflow for BEER McStas data files.
I've tried to keep it pretty simple and flexible for now.
I'm not sure where this should be "connected" to the regular diffraction workflow, so for now it's a separate workflow.
For now this is a draft because the McStas data loader needs to load chopper information better to be able to properly handle different chopper "modes".
Comments and suggestions are welcome.