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jokasimr merged 11 commits into from
Aug 21, 2026
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[ESSDIFFRACTION] BEER improvements #704

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f274e40
feat: add BEER modulation chopper configurations
jokasimr Aug 14, 2026
f985904
refactor: BEER McStas loading and workflows
jokasimr Aug 14, 2026
b73ecaf
docs: update BEER powder workflow documentation
jokasimr Aug 14, 2026
a3ceab3
docs: use newer files in BEER modulation notebook
jokasimr Aug 14, 2026
72b9339
docs: explain 'tof'
jokasimr Aug 19, 2026
5b459d6
docs: clarify the helper is for mcstas workflows
jokasimr Aug 19, 2026
ec96760
docs: explain offset
jokasimr Aug 19, 2026
745c644
test: remove unnecessary tests
jokasimr Aug 19, 2026
58ae2a9
ci: pixi lockfile
jokasimr Aug 14, 2026
54529d9
Merge branch 'main' into improve-beer
jokasimr Aug 20, 2026
c3e15fd
Merge remote-tracking branch 'origin/main' into improve-beer
jokasimr Aug 21, 2026
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2 changes: 0 additions & 2 deletions packages/essdiffraction/docs/api-reference/index.md
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Expand Up @@ -124,13 +124,11 @@
:toctree: ../generated/functions

BeerMcStasWorkflowPulseShaping
BeerMcStasWorkflowPulseShapingAnalytical
BeerModMcStasWorkflowKnownPeaks
BeerModMcStasWorkflow
BeerPowderWorkflow
BeerPowderWorkflowAnalytical
BeerPowderMcStasWorkflow
BeerPowderMcStasWorkflowAnalytical
```

### Top-level functions
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108 changes: 51 additions & 57 deletions packages/essdiffraction/docs/user-guide/beer/beer_modulation_mcstas.ipynb
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Expand Up @@ -17,10 +17,9 @@
"source": [
"%matplotlib ipympl\n",
"import plopp as pp\n",
"import scippneutron as scn\n",
"\n",
"from ess.beer import BeerModMcStasWorkflow, BeerModMcStasWorkflowKnownPeaks\n",
"from ess.beer.data import mcstas_silicon_medium_resolution, mcstas_duplex, duplex_peaks_array, silicon_peaks_array\n",
"from ess.beer.data import mcstas_silicon_new_model, silicon_peaks_array\n",
"from ess.beer.types import *\n",
"from ess.powder.types import *\n",
"\n",
Expand All @@ -30,7 +29,12 @@
"def ground_truth_peak_positions(p, arr):\n",
" 'Helper to display the true peak positions for comparison'\n",
" p.ax.vlines(arr.values, 0, 20000, linestyle='--', color='black', lw=0.5, label='true $d_{hkl}$')\n",
" return p"
" return p\n",
"\n",
"def transform_wavelength_data(wf, coord):\n",
" result = wf.compute((WavelengthDetector[SampleRun], ElasticCoordTransformGraph[SampleRun]))\n",
" da = result[WavelengthDetector[SampleRun]]\n",
" return da.transform_coords(coord, graph=result[ElasticCoordTransformGraph[SampleRun]])"
]
},
{
Expand Down Expand Up @@ -130,7 +134,7 @@
"id": "3",
"metadata": {},
"source": [
"In the rest of the notebook you will find examples of simulated data for a few different samples measured in the different modulation modes.\n",
"In the rest of the notebook you will find examples of simulated silicon data measured in the different modulation modes.\n",
"\n",
"The examples begin by displaying what the intensity distribution in the detector looked like in the experiment.\n",
"Then they show the resulting $d_{hkl}$ histograms, using the two different methods described above.\n",
Expand All @@ -143,7 +147,7 @@
"id": "4",
"metadata": {},
"source": [
"## Silicon sample (M2)"
"## Silicon sample (M0)"
]
},
{
Expand All @@ -163,9 +167,9 @@
"source": [
"wf = BeerModMcStasWorkflowKnownPeaks()\n",
"wf[DetectorBank] = DetectorBank.north\n",
"wf[Filename[SampleRun]] = mcstas_silicon_medium_resolution()\n",
"wf[Filename[SampleRun]] = mcstas_silicon_new_model(7)\n",
"wf[DHKLList] = silicon_peaks_array()\n",
"da = wf.compute(WavelengthDetector[SampleRun])\n",
"da = transform_wavelength_data(wf, \"two_theta\")\n",
"da.masks.clear()\n",
"da.hist(two_theta=400, event_time_offset=1000).plot(norm='log', cmin=1.0e-3)"
]
Expand All @@ -185,15 +189,14 @@
"metadata": {},
"outputs": [],
"source": [
"wf[Filename[SampleRun]] = mcstas_silicon_medium_resolution()\n",
"wf[Filename[SampleRun]] = mcstas_silicon_new_model(7)\n",
"\n",
"results = {}\n",
"for bank in DetectorBank:\n",
" wf[DetectorBank] = bank\n",
" da = wf.compute(WavelengthDetector[SampleRun])\n",
" da = transform_wavelength_data(wf, \"dspacing\")\n",
" results[bank] = (\n",
" da\n",
" .transform_coords(('dspacing',), graph=scn.conversion.graph.tof.elastic('tof'),)\n",
" .hist(dspacing=dspacing, dim=da.dims)\n",
" )\n",
"\n",
Expand All @@ -216,15 +219,14 @@
"outputs": [],
"source": [
"wf = BeerModMcStasWorkflow()\n",
"wf[Filename[SampleRun]] = mcstas_silicon_medium_resolution()\n",
"wf[Filename[SampleRun]] = mcstas_silicon_new_model(7)\n",
"\n",
"results = {}\n",
"for bank in DetectorBank:\n",
" wf[DetectorBank] = bank\n",
" da = wf.compute(WavelengthDetector[SampleRun])\n",
" da = transform_wavelength_data(wf, \"dspacing\")\n",
" results[bank] = (\n",
" da\n",
" .transform_coords(('dspacing',), graph=scn.conversion.graph.tof.elastic('tof'),)\n",
" .hist(dspacing=dspacing, dim=da.dims)\n",
" )\n",
"\n",
Expand Down Expand Up @@ -259,7 +261,7 @@
"id": "13",
"metadata": {},
"source": [
"## Duplex sample (M1)"
"## Silicon sample (M1)"
]
},
{
Expand All @@ -279,9 +281,9 @@
"source": [
"wf = BeerModMcStasWorkflowKnownPeaks()\n",
"wf[DetectorBank] = DetectorBank.south\n",
"wf[Filename[SampleRun]] = mcstas_duplex(8)\n",
"wf[DHKLList] = duplex_peaks_array()\n",
"wf.compute(WavelengthDetector[SampleRun]).hist(two_theta=400, event_time_offset=1000).plot(norm='log', cmin=1.0e-2)"
"wf[Filename[SampleRun]] = mcstas_silicon_new_model(8)\n",
"wf[DHKLList] = silicon_peaks_array()\n",
"transform_wavelength_data(wf, \"two_theta\").hist(two_theta=400, event_time_offset=1000).plot(norm='log', cmin=1.0e-2)"
]
},
{
Expand All @@ -302,14 +304,13 @@
"results = {}\n",
"for bank in DetectorBank:\n",
" wf[DetectorBank] = bank\n",
" da = wf.compute(WavelengthDetector[SampleRun])\n",
" da = transform_wavelength_data(wf, \"dspacing\")\n",
" results[bank] = (\n",
" da\n",
" .transform_coords(('dspacing',), graph=scn.conversion.graph.tof.elastic('tof'),)\n",
" .hist(dspacing=dspacing, dim=da.dims)\n",
" )\n",
"\n",
"ground_truth_peak_positions(pp.plot(results), duplex_peaks_array())"
"ground_truth_peak_positions(pp.plot(results), silicon_peaks_array())"
]
},
{
Expand All @@ -328,19 +329,18 @@
"outputs": [],
"source": [
"wf = BeerModMcStasWorkflow()\n",
"wf[Filename[SampleRun]] = mcstas_duplex(8)\n",
"wf[Filename[SampleRun]] = mcstas_silicon_new_model(8)\n",
"\n",
"results = {}\n",
"for bank in DetectorBank:\n",
" wf[DetectorBank] = bank\n",
" da = wf.compute(WavelengthDetector[SampleRun])\n",
" da = transform_wavelength_data(wf, \"dspacing\")\n",
" results[bank] = (\n",
" da\n",
" .transform_coords(('dspacing',), graph=scn.conversion.graph.tof.elastic('tof'),)\n",
" .hist(dspacing=dspacing, dim=da.dims)\n",
" )\n",
"\n",
"ground_truth_peak_positions(pp.plot(results), duplex_peaks_array())"
"ground_truth_peak_positions(pp.plot(results), silicon_peaks_array())"
]
},
{
Expand Down Expand Up @@ -371,7 +371,7 @@
"id": "22",
"metadata": {},
"source": [
"## Duplex sample (M2)"
"## Silicon sample (M2)"
]
},
{
Expand All @@ -391,9 +391,9 @@
"source": [
"wf = BeerModMcStasWorkflowKnownPeaks()\n",
"wf[DetectorBank] = DetectorBank.south\n",
"wf[Filename[SampleRun]] = mcstas_duplex(9)\n",
"wf[DHKLList] = duplex_peaks_array()\n",
"wf.compute(WavelengthDetector[SampleRun]).hist(two_theta=400, event_time_offset=1000).plot(norm='log', cmin=1.0e-3)"
"wf[Filename[SampleRun]] = mcstas_silicon_new_model(9)\n",
"wf[DHKLList] = silicon_peaks_array()\n",
"transform_wavelength_data(wf, \"two_theta\").hist(two_theta=400, event_time_offset=1000).plot(norm='log', cmin=1.0e-3)"
]
},
{
Expand All @@ -414,14 +414,13 @@
"results = {}\n",
"for bank in DetectorBank:\n",
" wf[DetectorBank] = bank\n",
" da = wf.compute(WavelengthDetector[SampleRun])\n",
" da = transform_wavelength_data(wf, \"dspacing\")\n",
" results[bank] = (\n",
" da\n",
" .transform_coords(('dspacing',), graph=scn.conversion.graph.tof.elastic('tof'),)\n",
" .hist(dspacing=dspacing, dim=da.dims)\n",
" )\n",
"\n",
"ground_truth_peak_positions(pp.plot(results), duplex_peaks_array())"
"ground_truth_peak_positions(pp.plot(results), silicon_peaks_array())"
]
},
{
Expand All @@ -440,19 +439,18 @@
"outputs": [],
"source": [
"wf = BeerModMcStasWorkflow()\n",
"wf[Filename[SampleRun]] = mcstas_duplex(9)\n",
"wf[Filename[SampleRun]] = mcstas_silicon_new_model(9)\n",
"\n",
"results = {}\n",
"for bank in DetectorBank:\n",
" wf[DetectorBank] = bank\n",
" da = wf.compute(WavelengthDetector[SampleRun])\n",
" da = transform_wavelength_data(wf, \"dspacing\")\n",
" results[bank] = (\n",
" da\n",
" .transform_coords(('dspacing',), graph=scn.conversion.graph.tof.elastic('tof'),)\n",
" .hist(dspacing=dspacing, dim=da.dims)\n",
" )\n",
"\n",
"ground_truth_peak_positions(pp.plot(results), duplex_peaks_array())"
"ground_truth_peak_positions(pp.plot(results), silicon_peaks_array())"
]
},
{
Expand Down Expand Up @@ -483,7 +481,7 @@
"id": "31",
"metadata": {},
"source": [
"## Duplex sample (M3)"
"## Silicon sample (M3)"
]
},
{
Expand All @@ -503,9 +501,9 @@
"source": [
"wf = BeerModMcStasWorkflowKnownPeaks()\n",
"wf[DetectorBank] = DetectorBank.south\n",
"wf[Filename[SampleRun]] = mcstas_duplex(10)\n",
"wf[DHKLList] = duplex_peaks_array()\n",
"wf.compute(WavelengthDetector[SampleRun]).hist(two_theta=400, event_time_offset=1000).plot(norm='log', cmin=1.0e-3)"
"wf[Filename[SampleRun]] = mcstas_silicon_new_model(10)\n",
"wf[DHKLList] = silicon_peaks_array()\n",
"transform_wavelength_data(wf, \"two_theta\").hist(two_theta=400, event_time_offset=1000).plot(norm='log', cmin=1.0e-3)"
]
},
{
Expand All @@ -526,14 +524,13 @@
"results = {}\n",
"for bank in DetectorBank:\n",
" wf[DetectorBank] = bank\n",
" da = wf.compute(WavelengthDetector[SampleRun])\n",
" da = transform_wavelength_data(wf, \"dspacing\")\n",
" results[bank] = (\n",
" da\n",
" .transform_coords(('dspacing',), graph=scn.conversion.graph.tof.elastic('tof'),)\n",
" .hist(dspacing=dspacing, dim=da.dims)\n",
" )\n",
"\n",
"ground_truth_peak_positions(pp.plot(results), duplex_peaks_array())"
"ground_truth_peak_positions(pp.plot(results), silicon_peaks_array())"
]
},
{
Expand All @@ -552,19 +549,18 @@
"outputs": [],
"source": [
"wf = BeerModMcStasWorkflow()\n",
"wf[Filename[SampleRun]] = mcstas_duplex(10)\n",
"wf[Filename[SampleRun]] = mcstas_silicon_new_model(10)\n",
"\n",
"results = {}\n",
"for bank in DetectorBank:\n",
" wf[DetectorBank] = bank\n",
" da = wf.compute(WavelengthDetector[SampleRun])\n",
" da = transform_wavelength_data(wf, \"dspacing\")\n",
" results[bank] = (\n",
" da\n",
" .transform_coords(('dspacing',), graph=scn.conversion.graph.tof.elastic('tof'),)\n",
" .hist(dspacing=dspacing, dim=da.dims)\n",
" )\n",
"\n",
"ground_truth_peak_positions(pp.plot(results), duplex_peaks_array())"
"ground_truth_peak_positions(pp.plot(results), silicon_peaks_array())"
]
},
{
Expand Down Expand Up @@ -595,7 +591,7 @@
"id": "40",
"metadata": {},
"source": [
"## Duplex sample (M4)"
"## Silicon sample (M4)"
]
},
{
Expand All @@ -615,9 +611,9 @@
"source": [
"wf = BeerModMcStasWorkflowKnownPeaks()\n",
"wf[DetectorBank] = DetectorBank.south\n",
"wf[Filename[SampleRun]] = mcstas_duplex(16)\n",
"wf[DHKLList] = duplex_peaks_array()\n",
"wf.compute(WavelengthDetector[SampleRun]).hist(two_theta=400, event_time_offset=1000).plot(norm='log', cmin=1.0e-3)"
"wf[Filename[SampleRun]] = mcstas_silicon_new_model(16)\n",
"wf[DHKLList] = silicon_peaks_array()\n",
"transform_wavelength_data(wf, \"two_theta\").hist(two_theta=400, event_time_offset=1000).plot(norm='log', cmin=1.0e-3)"
]
},
{
Expand All @@ -638,14 +634,13 @@
"results = {}\n",
"for bank in DetectorBank:\n",
" wf[DetectorBank] = bank\n",
" da = wf.compute(WavelengthDetector[SampleRun])\n",
" da = transform_wavelength_data(wf, \"dspacing\")\n",
" results[bank] = (\n",
" da\n",
" .transform_coords(('dspacing',), graph=scn.conversion.graph.tof.elastic('tof'),)\n",
" .hist(dspacing=dspacing, dim=da.dims)\n",
" )\n",
"\n",
"ground_truth_peak_positions(pp.plot(results), duplex_peaks_array())"
"ground_truth_peak_positions(pp.plot(results), silicon_peaks_array())"
]
},
{
Expand All @@ -664,19 +659,18 @@
"outputs": [],
"source": [
"wf = BeerModMcStasWorkflow()\n",
"wf[Filename[SampleRun]] = mcstas_duplex(16)\n",
"wf[Filename[SampleRun]] = mcstas_silicon_new_model(16)\n",
"\n",
"results = {}\n",
"for bank in DetectorBank:\n",
" wf[DetectorBank] = bank\n",
" da = wf.compute(WavelengthDetector[SampleRun])\n",
" da = transform_wavelength_data(wf, \"dspacing\")\n",
" results[bank] = (\n",
" da\n",
" .transform_coords(('dspacing',), graph=scn.conversion.graph.tof.elastic('tof'),)\n",
" .hist(dspacing=dspacing, dim=da.dims)\n",
" )\n",
"\n",
"ground_truth_peak_positions(pp.plot(results), duplex_peaks_array())"
"ground_truth_peak_positions(pp.plot(results), silicon_peaks_array())"
]
},
{
Expand Down
2 changes: 1 addition & 1 deletion packages/essdiffraction/docs/user-guide/beer/beer_powder_mcstas_analytical.ipynb
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Expand Up @@ -55,7 +55,7 @@
"metadata": {},
"outputs": [],
"source": [
"workflow = beer.BeerPowderMcStasWorkflowAnalytical(\n",
"workflow = beer.BeerPowderMcStasWorkflow(\n",
" run_norm=powder.RunNormalization.monitor_histogram\n",
")\n",
"\n",
Expand Down
1 change: 1 addition & 0 deletions packages/essdiffraction/pyproject.toml
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Expand Up @@ -32,6 +32,7 @@ dependencies = [
"dask>=2022.1.0",
"graphviz>=0.20",
"essreduce>=26.6.0",
"mcstastox>=0.0.11",
"numpy>=2",
"plopp>=26.5.0",
"tof>=25.12.0",
Expand Down
4 changes: 0 additions & 4 deletions packages/essdiffraction/src/ess/beer/__init__.py
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Expand Up @@ -11,11 +11,9 @@
from .peakfinding import dhkl_peaks_from_cif
from .workflow import (
BeerMcStasWorkflowPulseShaping,
BeerMcStasWorkflowPulseShapingAnalytical,
BeerModMcStasWorkflow,
BeerModMcStasWorkflowKnownPeaks,
BeerPowderMcStasWorkflow,
BeerPowderMcStasWorkflowAnalytical,
BeerPowderWorkflow,
BeerPowderWorkflowAnalytical,
default_parameters,
Expand All @@ -30,11 +28,9 @@

__all__ = [
'BeerMcStasWorkflowPulseShaping',
'BeerMcStasWorkflowPulseShapingAnalytical',
'BeerModMcStasWorkflow',
'BeerModMcStasWorkflowKnownPeaks',
'BeerPowderMcStasWorkflow',
'BeerPowderMcStasWorkflowAnalytical',
'BeerPowderWorkflow',
'BeerPowderWorkflowAnalytical',
'__version__',
Expand Down
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