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Add some simplified notebooks for data reduction #126

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9a259ff
update docs index
nvaytet Jan 30, 2025
f0cdc91
Apply automatic formatting
pre-commit-ci-lite[bot] Jan 30, 2025
2259adc
Merge branch 'main' into production-notebooks
nvaytet Feb 17, 2025
eeeaa90
Merge branch 'main' into production-notebooks
nvaytet Mar 28, 2025
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1 change: 1 addition & 0 deletions docs/user-guide/dream/index.md
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maxdepth: 1
---

workflows/index
dream-data-reduction
dream-instrument-view
workflow-widget-dream
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189 changes: 189 additions & 0 deletions docs/user-guide/dream/workflows/dream-proton-charge-norm.ipynb
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{
"cells": [
{
"cell_type": "markdown",
"id": "0",
"metadata": {},
"source": [
"# DREAM data reduction - Normalized by proton charge"
]
},
{
"cell_type": "code",
"execution_count": null,
"id": "1",
"metadata": {},
"outputs": [],
"source": [
"import scipp as sc\n",
"\n",
"from ess import dream, powder\n",
"import ess.dream.data # noqa: F401\n",
"from ess.powder.types import *"
]
},
{
"cell_type": "markdown",
"id": "2",
"metadata": {},
"source": [
"## Create and configure the workflow"
]
},
{
"cell_type": "code",
"execution_count": null,
"id": "3",
"metadata": {},
"outputs": [],
"source": [
"workflow = dream.DreamGeant4Workflow(run_norm=powder.RunNormalization.proton_charge)"
]
},
{
"cell_type": "markdown",
"id": "4",
"metadata": {},
"source": [
"### Files"
]
},
{
"cell_type": "code",
"execution_count": null,
"id": "5",
"metadata": {},
"outputs": [],
"source": [
"workflow[Filename[SampleRun]] = dream.data.simulated_diamond_sample()\n",
"workflow[Filename[VanadiumRun]] = dream.data.simulated_vanadium_sample()\n",
"workflow[Filename[BackgroundRun]] = dream.data.simulated_empty_can()\n",
"workflow[CalibrationFilename] = None"
]
},
{
"cell_type": "markdown",
"id": "6",
"metadata": {},
"source": [
"### Masks"
]
},
{
"cell_type": "code",
"execution_count": null,
"id": "7",
"metadata": {},
"outputs": [],
"source": [
"workflow[TofMask] = lambda x: (x < sc.scalar(0.0, unit=\"ns\")) | (\n",
" x > sc.scalar(86e6, unit=\"ns\")\n",
")\n",
"workflow[TwoThetaMask] = None\n",
"workflow[WavelengthMask] = None\n",
"workflow = powder.with_pixel_mask_filenames(workflow, [])"
]
},
{
"cell_type": "markdown",
"id": "8",
"metadata": {},
"source": [
"### Other parameters"
]
},
{
"cell_type": "code",
"execution_count": null,
"id": "9",
"metadata": {},
"outputs": [],
"source": [
"workflow[NeXusDetectorName] = \"mantle\"\n",
"workflow[UncertaintyBroadcastMode] = UncertaintyBroadcastMode.drop\n",
"workflow[DspacingBins] = sc.linspace(\"dspacing\", 0.0, 2.3434, 201, unit=\"angstrom\")"
]
},
{
"cell_type": "markdown",
"id": "10",
"metadata": {},
"source": [
"## Use the workflow"
]
},
{
"cell_type": "code",
"execution_count": null,
"id": "11",
"metadata": {},
"outputs": [],
"source": [
"results = workflow.compute([IofTof, ReducedTofCIF])"
]
},
{
"cell_type": "markdown",
"id": "12",
"metadata": {},
"source": [
"## Plot and save"
]
},
{
"cell_type": "code",
"execution_count": null,
"id": "13",
"metadata": {},
"outputs": [],
"source": [
"results[IofTof].hist().plot()"
]
},
{
"cell_type": "markdown",
"id": "14",
"metadata": {},
"source": [
"We can now save the result to disk:"
]
},
{
"cell_type": "code",
"execution_count": null,
"id": "15",
"metadata": {},
"outputs": [],
"source": [
"cif_data = results[ReducedTofCIF]\n",
"\n",
"cif_data.comment = \"\"\"This file was generated with the DREAM data reduction user guide\n",
"in the documentation of ESSdiffraction.\n",
"See https://scipp.github.io/essdiffraction/\n",
"\"\"\"\n",
"cif_data.save('reduced.cif')"
]
}
],
"metadata": {
"kernelspec": {
"display_name": "Python 3 (ipykernel)",
"language": "python",
"name": "python3"
},
"language_info": {
"codemirror_mode": {
"name": "ipython",
"version": 3
},
"file_extension": ".py",
"mimetype": "text/x-python",
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.12.7"
}
},
"nbformat": 4,
"nbformat_minor": 5
}
9 changes: 9 additions & 0 deletions docs/user-guide/dream/workflows/index.md
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# DREAM reduction workflows

```{toctree}
---
maxdepth: 1
---

dream-proton-charge-norm
```
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