Use time-of-flight workflow in Dream data reduction

.copier-answers.yml

@@ -5,7 +5,7 @@ description: Diffraction data reduction for the European Spallation Source
 max_python: '3.13'
 min_python: '3.10'
 namespace_package: ess
-nightly_deps: scipp,scippnexus,sciline,plopp,scippneutron,essreduce
+nightly_deps: scipp,scippnexus,sciline,plopp,scippneutron,essreduce,tof
 orgname: scipp
 prettyname: ESSdiffraction
 projectname: essdiffraction

docs/user-guide/dream/dream-data-reduction.ipynb

@@ -20,7 +20,6 @@
    "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 *"
@@ -71,22 +70,22 @@
     "workflow[UncertaintyBroadcastMode] = UncertaintyBroadcastMode.drop\n",
     "# Edges for binning in d-spacing\n",
     "workflow[DspacingBins] = sc.linspace(\"dspacing\", 0.0, 2.3434, 201, unit=\"angstrom\")\n",
-    "# Mask in time-of-flight to crop to valid range\n",
-    "workflow[TofMask] = lambda x: (x < sc.scalar(0.0, unit=\"ns\")) | (\n",
-    "        x > sc.scalar(86e6, unit=\"ns\")\n",
-    ")\n",
+    "# Empty masks by default\n",
+    "workflow[TofMask] = None\n",
     "workflow[TwoThetaMask] = None\n",
     "workflow[WavelengthMask] = None\n",
     "# No pixel masks\n",
-    "workflow = powder.with_pixel_mask_filenames(workflow, [])"
+    "workflow = powder.with_pixel_mask_filenames(workflow, [])\n",
+    "# Time-of-flight lookup table\n",
+    "workflow[TimeOfFlightLookupTableFilename] = dream.data.tof_lookup_table_high_flux()"
    ]
   },
   {
    "cell_type": "markdown",
    "id": "6",
    "metadata": {},
    "source": [
-    "## Use the workflow\n",
+    "## Use the reduction workflow\n",
     "\n",
     "We can visualize the graph for computing the final normalized result for intensity as a function of time-of-flight:"
    ]
@@ -152,7 +151,7 @@
     "in the documentation of ESSdiffraction.\n",
     "See https://scipp.github.io/essdiffraction/\n",
     "\"\"\"\n",
-    "cif_data.save('reduced.cif')"
+    "cif_data.save(\"reduced.cif\")"
    ]
   },
   {
@@ -192,9 +191,9 @@
    "outputs": [],
    "source": [
     "two_theta = sc.linspace(\"two_theta\", 0.8, 2.4, 301, unit=\"rad\")\n",
-    "intermediates[MaskedData[SampleRun]].hist(two_theta=two_theta, wavelength=300).plot(\n",
-    "    norm=\"log\"\n",
-    ")"
+    "intermediates[MaskedData[SampleRun]].hist(\n",
+    "    two_theta=two_theta, wavelength=300\n",
+    ").plot(norm=\"log\")"
    ]
   },
   {
@@ -216,7 +215,7 @@
    "outputs": [],
    "source": [
     "workflow[TwoThetaBins] = sc.linspace(\n",
-    "    dim=\"two_theta\", unit=\"rad\", start=0.8, stop=2.4, num=17\n",
+    "    dim=\"two_theta\", unit=\"rad\", start=0.8, stop=2.4, num=201\n",
     ")"
    ]
   },
@@ -237,31 +236,13 @@
    "id": "19",
    "metadata": {},
    "outputs": [],
-   "source": [
-    "angle = sc.midpoints(grouped_dspacing.coords[\"two_theta\"])\n",
-    "sc.plot(\n",
-    "    {\n",
-    "        f\"{angle[group].value:.3f} {angle[group].unit}\": grouped_dspacing[\n",
-    "            \"two_theta\", group\n",
-    "        ].hist()\n",
-    "        for group in range(2, 6)\n",
-    "    }\n",
-    ")"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "id": "20",
-   "metadata": {},
-   "outputs": [],
    "source": [
     "grouped_dspacing.hist().plot(norm=\"log\")"
    ]
   },
   {
    "cell_type": "markdown",
-   "id": "21",
+   "id": "20",
    "metadata": {},
    "source": [
     "##  Normalizing by monitor\n",
@@ -283,7 +264,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "22",
+   "id": "21",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -292,7 +273,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "23",
+   "id": "22",
    "metadata": {},
    "source": [
     "In addition to the parameters used before, we also need to provide filenames for monitor data and a position of the monitor as that is not saved in the simulation files:"
@@ -301,14 +282,14 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "24",
+   "id": "23",
    "metadata": {},
    "outputs": [],
    "source": [
     "workflow[MonitorFilename[SampleRun]] = dream.data.simulated_monitor_diamond_sample()\n",
     "workflow[MonitorFilename[VanadiumRun]] = dream.data.simulated_monitor_vanadium_sample()\n",
     "workflow[MonitorFilename[BackgroundRun]] = dream.data.simulated_monitor_empty_can()\n",
-    "workflow[CaveMonitorPosition] = sc.vector([0.0, 0.0, -4220.0], unit='mm')\n",
+    "workflow[CaveMonitorPosition] = sc.vector([0.0, 0.0, -4220.0], unit=\"mm\")\n",
     "\n",
     "# These are the same as at the top of the notebook:\n",
     "workflow[Filename[SampleRun]] = dream.data.simulated_diamond_sample()\n",
@@ -318,18 +299,17 @@
     "workflow[NeXusDetectorName] = \"mantle\"\n",
     "workflow[UncertaintyBroadcastMode] = UncertaintyBroadcastMode.drop\n",
     "workflow[DspacingBins] = sc.linspace(\"dspacing\", 0.0, 2.3434, 201, unit=\"angstrom\")\n",
-    "workflow[TofMask] = lambda x: (x < sc.scalar(0.0, unit=\"ns\")) | (\n",
-    "        x > sc.scalar(86e6, unit=\"ns\")\n",
-    ")\n",
+    "workflow[TofMask] = None\n",
     "workflow[TwoThetaMask] = None\n",
     "workflow[WavelengthMask] = None\n",
-    "workflow = powder.with_pixel_mask_filenames(workflow, [])"
+    "workflow = powder.with_pixel_mask_filenames(workflow, [])\n",
+    "workflow[TimeOfFlightLookupTableFilename] = dream.data.tof_lookup_table_high_flux()"
    ]
   },
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "25",
+   "id": "24",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -339,7 +319,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "26",
+   "id": "25",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -352,7 +332,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "27",
+   "id": "26",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -361,7 +341,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "28",
+   "id": "27",
    "metadata": {},
    "source": [
     "Comparing the final, normalized result shows that it agrees with the data that was normalized by proton-charge:"
@@ -370,14 +350,11 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "29",
+   "id": "28",
    "metadata": {},
    "outputs": [],
    "source": [
-    "sc.plot({\n",
-    "    'By proton charge': histogram,\n",
-    "    'By monitor': normalized_by_monitor.hist()\n",
-    "})"
+    "sc.plot({\"By proton charge\": histogram, \"By monitor\": normalized_by_monitor.hist()})"
    ]
   }
  ],
@@ -396,8 +373,7 @@
    "mimetype": "text/x-python",
    "name": "python",
    "nbconvert_exporter": "python",
-   "pygments_lexer": "ipython3",
-   "version": "3.10.14"
+   "pygments_lexer": "ipython3"
   }
  },
  "nbformat": 4,

docs/user-guide/dream/dream-make-tof-lookup-table.ipynb

@@ -0,0 +1,147 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "id": "0",
+   "metadata": {},
+   "source": [
+    "# Create a time-of-flight lookup table for DREAM"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "1",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import scipp as sc\n",
+    "import sciline as sl\n",
+    "from ess.reduce import time_of_flight\n",
+    "from ess.dream.beamline import InstrumentConfiguration, choppers"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "2",
+   "metadata": {},
+   "source": [
+    "## Select the choppers"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "3",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "disk_choppers = choppers(InstrumentConfiguration.high_flux)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "4",
+   "metadata": {},
+   "source": [
+    "## Setting up the workflow"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "5",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "wf = sl.Pipeline(\n",
+    "    time_of_flight.providers(), params=time_of_flight.default_parameters()\n",
+    ")\n",
+    "\n",
+    "wf[time_of_flight.LtotalRange] = sc.scalar(60.0, unit=\"m\"), sc.scalar(80.0, unit=\"m\")\n",
+    "wf[time_of_flight.SimulationResults] = time_of_flight.simulate_beamline(\n",
+    "    choppers=disk_choppers, neutrons=5_000_000\n",
+    ")\n",
+    "\n",
+    "wf[time_of_flight.DistanceResolution] = sc.scalar(0.1, unit=\"m\")\n",
+    "wf[time_of_flight.TimeResolution] = sc.scalar(250.0, unit='us')\n",
+    "wf[time_of_flight.LookupTableRelativeErrorThreshold] = 0.02\n",
+    "# wf[time_of_flight.PulsePeriod] = 1.0 / sc.scalar(14.0, unit=\"Hz\")\n",
+    "# wf[time_of_flight.PulseStride] = 1\n",
+    "# wf[time_of_flight.PulseStrideOffset] = None"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "6",
+   "metadata": {},
+   "source": [
+    "## Compute the table"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "7",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "table = wf.compute(time_of_flight.TimeOfFlightLookupTable)\n",
+    "table"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "8",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "table.squeeze().plot()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "9",
+   "metadata": {},
+   "source": [
+    "## Save to file"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "10",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "# Save chopper metadata\n",
+    "# TODO: storing the choppers as a PyObject is skipped when saving to disk\n",
+    "table.coords['choppers'] = sc.scalar(disk_choppers)\n",
+    "# Write to file\n",
+    "table.save_hdf5('DREAM-high-flux-tof-lookup-table.h5')"
+   ]
+  }
+ ],
+ "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
+}

docs/user-guide/dream/workflow-widget-dream.ipynb

@@ -47,7 +47,7 @@
    },
    "outputs": [],
    "source": [
-    "from ess.powder.types import DspacingBins, Filename, SampleRun, VanadiumRun\n",
+    "from ess.powder.types import DspacingBins, Filename, SampleRun, TimeOfFlightLookupTableFilename, VanadiumRun\n",
     "import ess.dream.data  # noqa: F401\n",
     "\n",
     "select = widget.children[0].children[0]\n",
@@ -66,6 +66,7 @@
     "# Set parameters\n",
     "pbox._input_widgets[Filename[SampleRun]].children[0].value = dream.data.simulated_diamond_sample()\n",
     "pbox._input_widgets[Filename[VanadiumRun]].children[0].value = dream.data.simulated_vanadium_sample()\n",
+    "pbox._input_widgets[TimeOfFlightLookupTableFilename].children[0].value = dream.data.tof_lookup_table_high_flux()\n",
     "pbox._input_widgets[DspacingBins].fields[\"stop\"].value = 2.3434\n",
     "# Run the workflow\n",
     "rbox = wfw.result_box\n",
@@ -133,8 +134,7 @@
    "mimetype": "text/x-python",
    "name": "python",
    "nbconvert_exporter": "python",
-   "pygments_lexer": "ipython3",
-   "version": "3.10.14"
+   "pygments_lexer": "ipython3"
   }
  },
  "nbformat": 4,