essdiffraction 26.4.0__tar.gz → 26.5.1__tar.gz

{essdiffraction-26.4.0 → essdiffraction-26.5.1}/LICENSE

@@ -1,6 +1,6 @@
 BSD 3-Clause License
 
-Copyright (c) 2025, Scipp contributors (https://github.com/scipp)
+Copyright (c) 2026, Scipp contributors (https://github.com/scipp)
 All rights reserved.
 
 Redistribution and use in source and binary forms, with or without

{essdiffraction-26.4.0 → essdiffraction-26.5.1}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: essdiffraction
-Version: 26.4.0
+Version: 26.5.1
 Summary: Diffraction data reduction for the European Spallation Source
 Author: Scipp contributors
 License-Expression: BSD-3-Clause
@@ -38,6 +38,22 @@ Requires-Dist: pandas>=2.1.2; extra == "test"
 Requires-Dist: pooch>=1.5; extra == "test"
 Requires-Dist: pytest>=7.0; extra == "test"
 Requires-Dist: ipywidgets>=8.1.7; extra == "test"
+Provides-Extra: docs
+Requires-Dist: autodoc-pydantic; extra == "docs"
+Requires-Dist: ipykernel; extra == "docs"
+Requires-Dist: ipympl; extra == "docs"
+Requires-Dist: ipython!=8.7.0; extra == "docs"
+Requires-Dist: myst-parser; extra == "docs"
+Requires-Dist: nbsphinx; extra == "docs"
+Requires-Dist: pandas; extra == "docs"
+Requires-Dist: pooch; extra == "docs"
+Requires-Dist: pydata-sphinx-theme>=0.14; extra == "docs"
+Requires-Dist: sphinx; extra == "docs"
+Requires-Dist: sphinx-autodoc-typehints; extra == "docs"
+Requires-Dist: sphinx-copybutton; extra == "docs"
+Requires-Dist: sphinx-design; extra == "docs"
+Requires-Dist: sphinxcontrib-bibtex; extra == "docs"
+Requires-Dist: pyarrow; extra == "docs"
 Dynamic: license-file
 
 [![Contributor Covenant](https://img.shields.io/badge/Contributor%20Covenant-2.1-4baaaa.svg)](CODE_OF_CONDUCT.md)

essdiffraction-26.5.1/docs/_templates/layout.html

@@ -0,0 +1,5 @@
+{% extends "!layout.html" %}
+{% block docs_body %}
+<span data-pagefind-meta="image[data-url]" data-url="{{ pathto('_static/essdiffraction-search-logo.png', 1) }}" hidden></span>
+{{ super() }}
+{% endblock %}

{essdiffraction-26.4.0 → essdiffraction-26.5.1}/docs/user-guide/beer/beer_modulation_mcstas.ipynb

@@ -22,6 +22,7 @@
     "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.types import *\n",
+    "from ess.powder.types import *\n",
     "\n",
     "# Default bin edges for our d_hkl histograms\n",
     "dspacing = sc.linspace('dspacing', 0.8, 2.2, 2000, unit='angstrom')\n",
@@ -39,7 +40,7 @@
    "source": [
     "## Beam modulation mode\n",
     "\n",
-    "In the \"modulation mode\" the BEER instrument maximizes signal intensity while retaining wavelength resolution by utilizing choppers to create multiple pulses, each with well defined wavelenth, that reach the sample simultaneously.\n",
+    "In the \"modulation mode\" the BEER instrument maximizes signal intensity while retaining wavelength resolution by utilizing choppers to create multiple pulses, each with well-defined wavelength, that reach the sample simultaneously.\n",
     "The pulses can be distinguished in the detector data under the assumption that the peaks in $d_{hkl}$ are sufficiently well separated from each other.\n",
     "\n",
     "\n",
@@ -82,7 +83,7 @@
     "\n",
     "### Difference between modulation modes\n",
     "\n",
-    "There are different modulation modes depending on the desired trade off between resolution and intensity.\n",
+    "There are different modulation modes depending on the desired trade-off between resolution and intensity.\n",
     "Below is a table describing the available modes.\n",
     "\n",
     "<table style=\"border-collapse: collapse; border: 1px solid #aaa; font-family: Arial, sans-serif; font-size: 14px;\">\n",
@@ -163,7 +164,8 @@
     "wf = BeerModMcStasWorkflowKnownPeaks()\n",
     "wf[DetectorBank] = DetectorBank.north\n",
     "wf[Filename[SampleRun]] = mcstas_silicon_medium_resolution()\n",
-    "da = wf.compute(RawDetector[SampleRun])\n",
+    "wf[DHKLList] = silicon_peaks_array()\n",
+    "da = wf.compute(WavelengthDetector[SampleRun])\n",
     "da.masks.clear()\n",
     "da.hist(two_theta=400, event_time_offset=1000).plot(norm='log', cmin=1.0e-3)"
    ]
@@ -183,13 +185,12 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "wf[DHKLList] = silicon_peaks_array()\n",
     "wf[Filename[SampleRun]] = mcstas_silicon_medium_resolution()\n",
     "\n",
     "results = {}\n",
     "for bank in DetectorBank:\n",
     "    wf[DetectorBank] = bank\n",
-    "    da = wf.compute(TofDetector[SampleRun])\n",
+    "    da = wf.compute(WavelengthDetector[SampleRun])\n",
     "    results[bank] = (\n",
     "        da\n",
     "        .transform_coords(('dspacing',), graph=scn.conversion.graph.tof.elastic('tof'),)\n",
@@ -220,7 +221,7 @@
     "results = {}\n",
     "for bank in DetectorBank:\n",
     "    wf[DetectorBank] = bank\n",
-    "    da = wf.compute(TofDetector[SampleRun])\n",
+    "    da = wf.compute(WavelengthDetector[SampleRun])\n",
     "    results[bank] = (\n",
     "        da\n",
     "        .transform_coords(('dspacing',), graph=scn.conversion.graph.tof.elastic('tof'),)\n",
@@ -279,7 +280,8 @@
     "wf = BeerModMcStasWorkflowKnownPeaks()\n",
     "wf[DetectorBank] = DetectorBank.south\n",
     "wf[Filename[SampleRun]] = mcstas_duplex(8)\n",
-    "wf.compute(RawDetector[SampleRun]).hist(two_theta=400, event_time_offset=1000).plot(norm='log', cmin=1.0e-2)"
+    "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)"
    ]
   },
   {
@@ -297,12 +299,10 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "wf[DHKLList] = duplex_peaks_array()\n",
-    "\n",
     "results = {}\n",
     "for bank in DetectorBank:\n",
     "    wf[DetectorBank] = bank\n",
-    "    da = wf.compute(TofDetector[SampleRun])\n",
+    "    da = wf.compute(WavelengthDetector[SampleRun])\n",
     "    results[bank] = (\n",
     "        da\n",
     "        .transform_coords(('dspacing',), graph=scn.conversion.graph.tof.elastic('tof'),)\n",
@@ -333,7 +333,7 @@
     "results = {}\n",
     "for bank in DetectorBank:\n",
     "    wf[DetectorBank] = bank\n",
-    "    da = wf.compute(TofDetector[SampleRun])\n",
+    "    da = wf.compute(WavelengthDetector[SampleRun])\n",
     "    results[bank] = (\n",
     "        da\n",
     "        .transform_coords(('dspacing',), graph=scn.conversion.graph.tof.elastic('tof'),)\n",
@@ -392,7 +392,8 @@
     "wf = BeerModMcStasWorkflowKnownPeaks()\n",
     "wf[DetectorBank] = DetectorBank.south\n",
     "wf[Filename[SampleRun]] = mcstas_duplex(9)\n",
-    "wf.compute(RawDetector[SampleRun]).hist(two_theta=400, event_time_offset=1000).plot(norm='log', cmin=1.0e-3)"
+    "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)"
    ]
   },
   {
@@ -410,12 +411,10 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "wf[DHKLList] = duplex_peaks_array()\n",
-    "\n",
     "results = {}\n",
     "for bank in DetectorBank:\n",
     "    wf[DetectorBank] = bank\n",
-    "    da = wf.compute(TofDetector[SampleRun])\n",
+    "    da = wf.compute(WavelengthDetector[SampleRun])\n",
     "    results[bank] = (\n",
     "        da\n",
     "        .transform_coords(('dspacing',), graph=scn.conversion.graph.tof.elastic('tof'),)\n",
@@ -446,7 +445,7 @@
     "results = {}\n",
     "for bank in DetectorBank:\n",
     "    wf[DetectorBank] = bank\n",
-    "    da = wf.compute(TofDetector[SampleRun])\n",
+    "    da = wf.compute(WavelengthDetector[SampleRun])\n",
     "    results[bank] = (\n",
     "        da\n",
     "        .transform_coords(('dspacing',), graph=scn.conversion.graph.tof.elastic('tof'),)\n",
@@ -505,7 +504,8 @@
     "wf = BeerModMcStasWorkflowKnownPeaks()\n",
     "wf[DetectorBank] = DetectorBank.south\n",
     "wf[Filename[SampleRun]] = mcstas_duplex(10)\n",
-    "wf.compute(RawDetector[SampleRun]).hist(two_theta=400, event_time_offset=1000).plot(norm='log', cmin=1.0e-3)"
+    "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)"
    ]
   },
   {
@@ -523,12 +523,10 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "wf[DHKLList] = duplex_peaks_array()\n",
-    "\n",
     "results = {}\n",
     "for bank in DetectorBank:\n",
     "    wf[DetectorBank] = bank\n",
-    "    da = wf.compute(TofDetector[SampleRun])\n",
+    "    da = wf.compute(WavelengthDetector[SampleRun])\n",
     "    results[bank] = (\n",
     "        da\n",
     "        .transform_coords(('dspacing',), graph=scn.conversion.graph.tof.elastic('tof'),)\n",
@@ -559,7 +557,7 @@
     "results = {}\n",
     "for bank in DetectorBank:\n",
     "    wf[DetectorBank] = bank\n",
-    "    da = wf.compute(TofDetector[SampleRun])\n",
+    "    da = wf.compute(WavelengthDetector[SampleRun])\n",
     "    results[bank] = (\n",
     "        da\n",
     "        .transform_coords(('dspacing',), graph=scn.conversion.graph.tof.elastic('tof'),)\n",
@@ -618,7 +616,8 @@
     "wf = BeerModMcStasWorkflowKnownPeaks()\n",
     "wf[DetectorBank] = DetectorBank.south\n",
     "wf[Filename[SampleRun]] = mcstas_duplex(16)\n",
-    "wf.compute(RawDetector[SampleRun]).hist(two_theta=400, event_time_offset=1000).plot(norm='log', cmin=1.0e-3)"
+    "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)"
    ]
   },
   {
@@ -636,12 +635,10 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "wf[DHKLList] = duplex_peaks_array()\n",
-    "\n",
     "results = {}\n",
     "for bank in DetectorBank:\n",
     "    wf[DetectorBank] = bank\n",
-    "    da = wf.compute(TofDetector[SampleRun])\n",
+    "    da = wf.compute(WavelengthDetector[SampleRun])\n",
     "    results[bank] = (\n",
     "        da\n",
     "        .transform_coords(('dspacing',), graph=scn.conversion.graph.tof.elastic('tof'),)\n",
@@ -672,7 +669,7 @@
     "results = {}\n",
     "for bank in DetectorBank:\n",
     "    wf[DetectorBank] = bank\n",
-    "    da = wf.compute(TofDetector[SampleRun])\n",
+    "    da = wf.compute(WavelengthDetector[SampleRun])\n",
     "    results[bank] = (\n",
     "        da\n",
     "        .transform_coords(('dspacing',), graph=scn.conversion.graph.tof.elastic('tof'),)\n",

{essdiffraction-26.4.0 → essdiffraction-26.5.1}/docs/user-guide/common/vanadium_processing.ipynb

@@ -8,7 +8,7 @@
     "# Vanadium processing\n",
     "\n",
     "We normalize by vanadium measurements because vanadium scatters almost entirely incoherently.\n",
-    "But there it does produce some coherent scattering peaks and those need to be removed before normalization.\n",
+    "But vanadium does produce some coherent scattering peaks, and those need to be removed before normalization.\n",
     "This notebook demonstrates how this can be done using ESSdiffraction and ScippNeutron.\n",
     "It uses the same data as the [POWGEN_data_reduction](../sns-instruments/POWGEN_data_reduction.rst) workflow.\n",
     "\n",
@@ -130,7 +130,7 @@
     "Even though the peaks are small for vanadium, we need to remove them to extract pure incoherent scattering.\n",
     "We can approximate the coherent scattering contribution by fitting functions to the peaks and subtracting those fitted functions.\n",
     "[scippneutron.peaks](https://scipp.github.io/scippneutron/generated/modules/scippneutron.peaks.html) contains general functionality for fitting and removing peaks.\n",
-    "Here, we use it through [ess.snspowder.powgen.peaks](../../generated/modules/ess.snspowder.powgen.peaks.rst) which provides useful defaults for vanadium peaks at POWGEN.\n",
+    "Here, we use it through [ess.snspowder.powgen.peaks](../../generated/modules/ess.snspowder.powgen.peaks.rst), which provides useful defaults for vanadium peaks at POWGEN.\n",
     "For example, it selects appropriate models for peaks (gaussian) and backgrounds (linear and quadratic).\n",
     "\n",
     "First, define estimates for the peaks based on the known crystal structure of vanadium:"

{essdiffraction-26.4.0 → essdiffraction-26.5.1}/docs/user-guide/dream/dream-powder-reduction.ipynb

@@ -207,7 +207,7 @@
     "\n",
     "---\n",
     "\n",
-    "Next, consider reading [DREAM advanced powder data reduction](./dream-advanced-powder-reduction.rst) guide which demonstrates some builtin options for customizing the workflow and how to compute alternative results."
+    "Next, consider reading the [DREAM advanced powder data reduction](./dream-advanced-powder-reduction.rst) guide, which demonstrates some built-in options for customizing the workflow and how to compute alternative results."
    ]
   }
  ],

{essdiffraction-26.4.0 → essdiffraction-26.5.1}/docs/user-guide/dream/workflow-widget-dream.ipynb

@@ -7,7 +7,7 @@
    "source": [
     "# Workflow widgets example\n",
     "\n",
-    "This notebook illustrates how we can use ESSreduce’s [workflow widgets](https://scipp.github.io/essreduce/user-guide/widget.html) to generate a graphical interface for running the [DREAM GEANT4 workflow](./dream-powder-reduction.rst).\n",
+    "This notebook illustrates how we can use ESSreduce's [workflow widgets](https://scipp.github.io/essreduce/user-guide/widget.html) to generate a graphical interface for running the [DREAM GEANT4 workflow](./dream-powder-reduction.rst).\n",
     "\n",
     "## Initializing the GUI\n",
     "\n",

{essdiffraction-26.4.0 → essdiffraction-26.5.1}/pyproject.toml

@@ -10,7 +10,6 @@ name = "essdiffraction"
 description = "Diffraction data reduction for the European Spallation Source"
 authors = [{ name = "Scipp contributors" }]
 license = "BSD-3-Clause"
-license-files = ["LICENSE"]
 readme = "README.md"
 classifiers = [
     "Intended Audience :: Science/Research",
@@ -54,6 +53,25 @@ test = [
     "pytest>=7.0",
     "ipywidgets>=8.1.7",
 ]
+docs = [
+    "autodoc-pydantic",
+    "ipykernel",
+    "ipympl",
+    # Breaks syntax highlighting in Jupyter code cells.
+    "ipython!=8.7.0",
+    "myst-parser",
+    "nbsphinx",
+    "pandas",
+    "pooch",
+    "pydata-sphinx-theme>=0.14",
+    "sphinx",
+    "sphinx-autodoc-typehints",
+    "sphinx-copybutton",
+    "sphinx-design",
+    "sphinxcontrib-bibtex",
+    # needed by pandas < 3.0
+    "pyarrow",
+]
 
 [project.urls]
 "Bug Tracker" = "https://github.com/scipp/essdiffraction/issues"
@@ -61,6 +79,9 @@ test = [
 "Source" = "https://github.com/scipp/essdiffraction"
 
 [tool.setuptools_scm]
+root = "../.."
+tag_regex = "^essdiffraction/(?P<version>[vV]?\\d+(?:\\.\\d+)*(?:[._-]?\\w+)*)$"
+git_describe_command = ["git", "describe", "--dirty", "--tags", "--long", "--match", "essdiffraction/*[0-9]*"]
 
 [tool.pytest.ini_options]
 minversion = "7.0"
@@ -79,43 +100,6 @@ filterwarnings = [
   'ignore:\s*Pyarrow will become a required dependency of pandas:DeprecationWarning',
 ]
 
-[tool.ruff]
-line-length = 88
-extend-include = ["*.ipynb"]
-extend-exclude = [
-    ".*", "__pycache__", "build", "dist", "install",
-]
-
-[tool.ruff.lint]
-# See https://docs.astral.sh/ruff/rules/
-select = ["B", "C4", "DTZ", "E", "F", "G", "I", "PERF", "PGH", "PT", "PYI", "RUF", "S", "T20", "UP", "W"]
-ignore = [
-    # Conflict with ruff format, see
-    # https://docs.astral.sh/ruff/formatter/#conflicting-lint-rules
-    "COM812", "COM819", "D206", "D300", "E111", "E114", "E117", "ISC001", "ISC002", "Q000", "Q001", "Q002", "Q003", "W191",
-]
-fixable = ["B010", "I001", "PT001", "RUF022"]
-isort.known-first-party = ["ess.diffraction", "ess.dream", "ess.powder"]
-pydocstyle.convention = "numpy"
-
-[tool.ruff.lint.per-file-ignores]
-# those files have an increased risk of relying on import order
-"tests/*" = [
-    "S101",  # asserts are fine in tests
-    "B018",  # 'useless expressions' are ok because some tests just check for exceptions
-]
-"*.ipynb" = [
-    "E501",  # longer lines are sometimes more readable
-    "F403",  # *-imports used with domain types
-    "F405",  # linter may fail to find names because of *-imports
-    "I",  # we don't collect imports at the top
-    "S101",  # asserts are used for demonstration and are safe in notebooks
-    "T201",  # printing is ok for demonstration purposes
-]
-
-[tool.ruff.format]
-quote-style = "preserve"
-
 [tool.mypy]
 strict = true
 ignore_missing_imports = true
@@ -125,11 +109,3 @@ enable_error_code = [
     "truthy-bool",
 ]
 warn_unreachable = true
-
-[tool.codespell]
-ignore-words-list = [
-    # Codespell wants "socioeconomic" which seems to be the standard spelling.
-    # But we use the word in our code of conduct which is the contributor covenant.
-    # Let's not modify it if we don't have to.
-    "socio-economic",
-]

{essdiffraction-26.4.0 → essdiffraction-26.5.1}/src/ess/beer/clustering.py

@@ -1,11 +1,11 @@
 import scipp as sc
+from ess.powder.types import RunType
 from scipy.signal import find_peaks, medfilt
 
 from .conversions import tof_from_t0_estimate_graph
 from .types import (
     GeometryCoordTransformGraph,
     RawDetector,
-    RunType,
     StreakClusteredData,
 )
 
@@ -13,7 +13,7 @@ from .types import (
 def cluster_events_by_streak(
     da: RawDetector[RunType], gg: GeometryCoordTransformGraph
 ) -> StreakClusteredData[RunType]:
-    graph = tof_from_t0_estimate_graph(gg)
+    graph = tof_from_t0_estimate_graph(da, gg)
 
     da = da.transform_coords(['dspacing'], graph=graph)
     da.bins.coords['coarse_d'] = da.bins.coords.pop('dspacing').to(unit='angstrom')

{essdiffraction-26.4.0 → essdiffraction-26.5.1}/src/ess/beer/conversions.py

@@ -1,5 +1,6 @@
 import scipp as sc
 import scipp.constants
+from ess.powder.types import ElasticCoordTransformGraph, RunType
 from scippneutron.conversion import graph
 
 from .types import (
@@ -8,19 +9,18 @@ from .types import (
     ModulationPeriod,
     PulseLength,
     RawDetector,
-    RunType,
     StreakClusteredData,
-    TofCoordTransformGraph,
-    TofDetector,
     WavelengthDefinitionChopperDelay,
+    WavelengthDetector,
 )
 
 
-def compute_tof_in_each_cluster(
+def compute_wavelength_in_each_cluster(
     da: StreakClusteredData[RunType],
     chopper_delay: WavelengthDefinitionChopperDelay,
     mod_period: ModulationPeriod,
-) -> TofDetector[RunType]:
+    graph: GeometryCoordTransformGraph,
+) -> WavelengthDetector[RunType]:
     """Fits a line through each cluster, the intercept of the line is t0.
     The line is fitted using linear regression with an outlier removal procedure.
 
@@ -37,7 +37,10 @@ def compute_tof_in_each_cluster(
     """
     if isinstance(da, sc.DataGroup):
         return sc.DataGroup(
-            {k: compute_tof_in_each_cluster(v, mod_period) for k, v in da.items()}
+            {
+                k: compute_wavelength_in_each_cluster(v, mod_period)
+                for k, v in da.items()
+            }
         )
 
     max_distance_from_streak_line = mod_period / 3
@@ -110,7 +113,7 @@ def _compute_d_given_list_of_peaks(
     theta: sc.Variable,
     dhkl_list: sc.Variable,
     pulse_length: sc.Variable,
-    L0: sc.Variable,
+    moderator_to_detector_distance: sc.Variable,
 ) -> sc.Variable:
     """Determines the ``d_hkl`` peak each event belongs to,
     given a list of known peaks."""
@@ -123,9 +126,12 @@ def _compute_d_given_list_of_peaks(
     )
     dtfound = sc.full_like(time_of_arrival, value=float('nan'), dtype='float64')
 
-    const = (2 * sinth * L0 / (scipp.constants.h / scipp.constants.m_n)).to(
-        unit=f'{time_of_arrival.unit}/angstrom'
-    )
+    const = (
+        2
+        * sinth
+        * moderator_to_detector_distance
+        / (scipp.constants.h / scipp.constants.m_n)
+    ).to(unit=f'{time_of_arrival.unit}/angstrom')
     for dhkl in dhkl_list:
         dt = sc.abs(t - dhkl * const)
         dt_in_range = dt < pulse_length / 2
@@ -185,17 +191,53 @@ def _tof_from_dhkl(
     return out
 
 
+def t0_estimate(
+    wavelength_estimate: sc.Variable,
+    source_to_wavelength_definition_chopper_distance: sc.Variable,
+) -> sc.Variable:
+    """
+    Computes the time a neutron reaches a chopper at
+    ``source_to_wavelength_chopper_distance`` distance from the source
+    if it has wavelength ``wavelength_estimate``.
+    """
+    return (
+        sc.constants.m_n
+        / sc.constants.h
+        * wavelength_estimate
+        * source_to_wavelength_definition_chopper_distance.to(
+            unit=wavelength_estimate.unit
+        )
+    ).to(unit='s')
+
+
+def tof_from_t0_estimate_graph(
+    da: RawDetector[RunType],
+    gg: GeometryCoordTransformGraph,
+) -> ElasticCoordTransformGraph[RunType]:
+    """Graph for computing ``wavelength`` in pulse shaping chopper modes."""
+    return {
+        **gg,
+        't0': t0_estimate,
+        'tof': lambda time_of_arrival, t0: time_of_arrival - t0,
+        'time_of_arrival': time_of_arrival,
+    }
+
+
 def geometry_graph() -> GeometryCoordTransformGraph:
-    return graph.beamline.beamline(scatter=True)
+    return {
+        **graph.beamline.beamline(scatter=True),
+        **graph.tof.elastic("tof"),
+    }
 
 
 def tof_from_known_dhkl_graph(
+    da: RawDetector[RunType],
     mod_period: ModulationPeriod,
     pulse_length: PulseLength,
     chopper_delay: WavelengthDefinitionChopperDelay,
     dhkl_list: DHKLList,
     gg: GeometryCoordTransformGraph,
-) -> TofCoordTransformGraph:
+) -> ElasticCoordTransformGraph[RunType]:
     """Graph computing ``tof`` in modulation chopper modes using
     list of peak positions."""
 
@@ -203,7 +245,7 @@ def tof_from_known_dhkl_graph(
         time_of_arrival: sc.Variable,
         theta: sc.Variable,
         pulse_length: sc.Variable,
-        L0: sc.Variable,
+        moderator_to_detector_distance: sc.Variable,
     ):
         """To capture dhkl_list, otherwise it causes an error when
         ``.transform_coords`` is called unless it is called with
@@ -215,13 +257,12 @@ def tof_from_known_dhkl_graph(
             time_of_arrival=time_of_arrival,
             theta=theta,
             pulse_length=pulse_length,
-            L0=L0,
+            moderator_to_detector_distance=moderator_to_detector_distance,
             dhkl_list=dhkl_list,
         )
 
     return {
         **gg,
-        **graph.tof.elastic("tof"),
         'pulse_length': lambda: pulse_length,
         'mod_period': lambda: mod_period,
         'chopper_delay': lambda: chopper_delay,
@@ -232,56 +273,21 @@ def tof_from_known_dhkl_graph(
     }
 
 
-def t0_estimate(
-    wavelength_estimate: sc.Variable,
-    L0: sc.Variable,
-    Ltotal: sc.Variable,
-) -> sc.Variable:
-    """Estimates the time-at-chopper by assuming the wavelength."""
-    return (
-        sc.constants.m_n
-        / sc.constants.h
-        * wavelength_estimate
-        * (L0 - Ltotal).to(unit=wavelength_estimate.unit)
-    ).to(unit='s')
-
-
-def _tof_from_t0(
-    time_of_arrival: sc.Variable,
-    t0: sc.Variable,
-) -> sc.Variable:
-    """Computes time-of-flight by subtracting a start time."""
-    return time_of_arrival - t0
-
-
-def tof_from_t0_estimate_graph(
-    gg: GeometryCoordTransformGraph,
-) -> TofCoordTransformGraph:
-    """Graph for computing ``tof`` in pulse shaping chopper modes."""
-    return {
-        **gg,
-        **graph.tof.elastic("tof"),
-        't0': t0_estimate,
-        'tof': _tof_from_t0,
-        'time_of_arrival': time_of_arrival,
-    }
-
-
-def compute_tof(
-    da: RawDetector[RunType], graph: TofCoordTransformGraph
-) -> TofDetector[RunType]:
-    """Uses the transformation graph to compute ``tof``."""
-    return da.transform_coords(('tof',), graph=graph)
+def wavelength_detector(
+    da: RawDetector[RunType], graph: ElasticCoordTransformGraph[RunType]
+) -> WavelengthDetector[RunType]:
+    """Applies the transformation graph to compute ``wavelength``."""
+    return da.transform_coords(('wavelength',), graph=graph)
 
 
 convert_from_known_peaks_providers = (
     geometry_graph,
     tof_from_known_dhkl_graph,
-    compute_tof,
+    wavelength_detector,
 )
 convert_pulse_shaping = (
     geometry_graph,
     tof_from_t0_estimate_graph,
-    compute_tof,
+    wavelength_detector,
 )
-providers = (compute_tof_in_each_cluster, geometry_graph)
+providers = (compute_wavelength_in_each_cluster, geometry_graph)

{essdiffraction-26.4.0 → essdiffraction-26.5.1}/src/ess/beer/data.py

@@ -28,7 +28,8 @@ _registry = make_registry(
         "silicon-dhkl.tab": "md5:59ee9ed57a7c039ce416c8df886da9cc",
         "duplex-dhkl.tab": "md5:b4c6c2fcd66466ad291f306b2d6b346e",
         "dhkl_quartz_nc.tab": "md5:40887d736e3acf859e44488bfd9a9213",
-        # Simulations from new model with corrected(?) L0.
+        # Simulations from new model with corrected(?) moderator to detector
+        # distance.
         # For correct reduction you need to use
         # beer.io.mcstas_chopper_delay_from_mode_new_simulations
         # to obtain the correct WavelengthDefinitionChopperDelay for these files.