essdiffraction 25.5.0__tar.gz → 25.5.1__tar.gz
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- {essdiffraction-25.5.0/src/essdiffraction.egg-info → essdiffraction-25.5.1}/PKG-INFO +2 -2
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/user-guide/dream/dream-advanced-powder-reduction.ipynb +38 -21
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/user-guide/dream/dream-powder-reduction.ipynb +17 -9
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/user-guide/dream/workflow-widget-dream.ipynb +2 -2
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/user-guide/sns-instruments/POWGEN_data_reduction.ipynb +6 -6
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/pyproject.toml +1 -1
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/requirements/base.in +1 -1
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/requirements/base.txt +9 -9
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/requirements/basetest.txt +2 -2
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/requirements/ci.txt +1 -1
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/requirements/dev.txt +2 -2
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/requirements/docs.txt +2 -2
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/requirements/nightly.txt +6 -6
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/dream/data.py +7 -4
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/dream/io/cif.py +69 -2
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/dream/io/geant4.py +2 -1
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/dream/io/nexus.py +11 -2
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/dream/parameters.py +9 -5
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/dream/workflow.py +24 -5
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/powder/conversion.py +20 -4
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/powder/correction.py +29 -6
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/powder/types.py +33 -21
- {essdiffraction-25.5.0 → essdiffraction-25.5.1/src/essdiffraction.egg-info}/PKG-INFO +2 -2
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/essdiffraction.egg-info/requires.txt +1 -1
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/tests/dream/geant4_reduction_test.py +53 -19
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/tests/dream/io/cif_test.py +2 -2
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/tests/dream/io/nexus_test.py +3 -3
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/tests/snspowder/powgen/powgen_reduction_test.py +7 -7
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/tools/docs/dream-thumbnails.ipynb +2 -2
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/.copier-answers.ess.yml +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/.copier-answers.yml +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/.github/ISSUE_TEMPLATE/high-level-requirement.yml +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/.github/dependabot.yml +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/.github/workflows/ci.yml +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/.github/workflows/docs.yml +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/.github/workflows/nightly_at_main.yml +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/.github/workflows/nightly_at_release.yml +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/.github/workflows/python-version-ci +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/.github/workflows/release.yml +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/.github/workflows/test.yml +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/.github/workflows/unpinned.yml +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/.github/workflows/weekly_windows_macos.yml +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/.gitignore +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/.pre-commit-config.yaml +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/.python-version +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/CODE_OF_CONDUCT.md +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/CONTRIBUTING.md +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/LICENSE +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/MANIFEST.in +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/README.md +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/conda/meta.yaml +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/_static/anaconda-icon.js +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/_static/favicon.svg +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/_static/logo-dark.svg +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/_static/logo.svg +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/_static/thumbnails/dream_advanced_powder_reduction_dark.svg +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/_static/thumbnails/dream_advanced_powder_reduction_light.svg +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/_static/thumbnails/dream_basic_powder_reduction_dark.svg +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/_static/thumbnails/dream_basic_powder_reduction_light.svg +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/_templates/class-template.rst +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/_templates/doc_version.html +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/_templates/module-template.rst +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/about/bibliography.rst +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/about/index.md +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/api-reference/index.md +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/bibliography.bib +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/conf.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/developer/coding-conventions.md +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/developer/dependency-management.md +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/developer/getting-started.md +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/developer/index.md +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/index.md +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/user-guide/common/index.md +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/user-guide/common/vanadium_processing.ipynb +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/user-guide/dream/dream-detector-diagnostics.ipynb +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/user-guide/dream/dream-instrument-view.ipynb +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/user-guide/dream/dream-visualize-absorption.ipynb +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/user-guide/dream/index.md +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/user-guide/index.md +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/user-guide/installation.md +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/docs/user-guide/sns-instruments/index.md +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/requirements/basetest.in +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/requirements/ci.in +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/requirements/dev.in +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/requirements/docs.in +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/requirements/make_base.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/requirements/mypy.in +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/requirements/mypy.txt +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/requirements/nightly.in +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/requirements/static.in +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/requirements/static.txt +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/requirements/test.in +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/requirements/test.txt +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/requirements/wheels.in +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/requirements/wheels.txt +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/resources/logo.svg +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/setup.cfg +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/diffraction/__init__.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/diffraction/py.typed +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/dream/__init__.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/dream/beamline.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/dream/diagnostics.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/dream/instrument_view.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/dream/io/__init__.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/dream/py.typed +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/powder/__init__.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/powder/_util.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/powder/calibration.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/powder/filtering.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/powder/grouping.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/powder/logging.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/powder/masking.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/powder/py.typed +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/powder/smoothing.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/powder/transform.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/snspowder/powgen/__init__.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/snspowder/powgen/beamline.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/snspowder/powgen/calibration.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/snspowder/powgen/data.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/snspowder/powgen/instrument_view.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/snspowder/powgen/peaks.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/ess/snspowder/powgen/workflow.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/essdiffraction.egg-info/SOURCES.txt +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/essdiffraction.egg-info/dependency_links.txt +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/src/essdiffraction.egg-info/top_level.txt +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/tests/conftest.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/tests/dream/diagnostics_test.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/tests/dream/instrument_view_test.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/tests/dream/io/geant4_test.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/tests/package_test.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/tests/powder/conversion_test.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/tests/powder/correction_test.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/tests/powder/filtering_test.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/tests/powder/transform_test.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/tests/snspowder/powgen/load_test.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/tools/dream-make-tof-lookup-table.ipynb +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/tools/preprocess_pg3_files.ipynb +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/tools/shrink_nexus.py +0 -0
- {essdiffraction-25.5.0 → essdiffraction-25.5.1}/tox.ini +0 -0
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Metadata-Version: 2.4
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Name: essdiffraction
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Version: 25.5.
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Version: 25.5.1
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Summary: Diffraction data reduction for the European Spallation Source
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Author: Scipp contributors
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License-Expression: BSD-3-Clause
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License-File: LICENSE
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"workflow[Filename[SampleRun]] = dream.data.simulated_diamond_sample()\n",
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"workflow[Filename[VanadiumRun]] = dream.data.simulated_vanadium_sample()\n",
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"workflow[MonitorFilename[SampleRun]] = dream.data.simulated_monitor_diamond_sample()\n",
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"workflow[dream.InstrumentConfiguration] = dream.InstrumentConfiguration.high_flux\n",
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"workflow[Filename[SampleRun]] = dream.data.simulated_diamond_sample()\n",
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fonttools==4.58.0
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# via -r nightly.in
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"DREAM_simple_pwd_workflow/Cave_TOF_Monitor_vana_inc_coh.dat": "md5:701d66792f20eb283a4ce76bae0c8f8f", # noqa: E501
|
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|
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# Smaller files for unit tests
|
|
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"DREAM_simple_pwd_workflow/TEST_data_dream_diamond_vana_container_sample_union.csv.zip": "md5:
|
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"DREAM_simple_pwd_workflow/TEST_data_dream_vana_container_sample_union.csv.zip": "md5:
|
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"DREAM_simple_pwd_workflow/TEST_data_dream_vanadium.csv.zip": "md5:
|
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+
"DREAM_simple_pwd_workflow/TEST_data_dream_diamond_vana_container_sample_union.csv.zip": "md5:405df9b5ade9d61ab71fe8d8c19bb51b", # noqa: E501
|
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+
"DREAM_simple_pwd_workflow/TEST_data_dream_vana_container_sample_union.csv.zip": "md5:20186119d1debfb0c2352f9db384cd0a", # noqa: E501
|
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"DREAM_simple_pwd_workflow/TEST_data_dream_vanadium.csv.zip": "md5:e5624a973f30dfe440642319c5bf0da6", # noqa: E501
|
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+
"DREAM_simple_pwd_workflow/TEST_data_dream_vanadium_inc_coh.csv.zip": "md5:a2e7756b264f65ab5ed7ff7fb5eca280", # noqa: E501
|
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"TEST_data_dream0_new_hkl_Si_pwd.csv.zip": "md5:df6c41f4b7b21e129915808f625828f6", # noqa: E501
|
|
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"TEST_data_dream_with_sectors.csv.zip": "md5:2a6b5e40e6b67f6c71b25373bf4b11a1", # noqa: E501
|
|
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# The TEST_DREAM_nexus_sorted-2023-12-07.nxs file was created using the
|
|
@@ -147,7 +148,9 @@ def simulated_vanadium_sample(*, small: bool = False) -> str:
|
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|
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```
|
|
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|
"""
|
|
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|
prefix = "TEST_" if small else ""
|
|
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|
-
return get_path(
|
|
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|
+
return get_path(
|
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|
+
f"DREAM_simple_pwd_workflow/{prefix}data_dream_vanadium_inc_coh.csv.zip"
|
|
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+
)
|
|
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|
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def simulated_vanadium_sample_incoherent(*, small: bool = False) -> str:
|
|
@@ -10,9 +10,11 @@ from ess.powder.calibration import OutputCalibrationData
|
|
|
10
10
|
from ess.powder.types import (
|
|
11
11
|
Beamline,
|
|
12
12
|
CIFAuthors,
|
|
13
|
+
EmptyCanSubtractedIofTof,
|
|
13
14
|
IofTof,
|
|
15
|
+
ReducedEmptyCanSubtractedTofCIF,
|
|
14
16
|
ReducedTofCIF,
|
|
15
|
-
|
|
17
|
+
ReducerSoftware,
|
|
16
18
|
Source,
|
|
17
19
|
)
|
|
18
20
|
|
|
@@ -23,7 +25,7 @@ def prepare_reduced_tof_cif(
|
|
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23
25
|
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|
|
24
26
|
beamline: Beamline,
|
|
25
27
|
source: Source,
|
|
26
|
-
reducers:
|
|
28
|
+
reducers: ReducerSoftware,
|
|
27
29
|
calibration: OutputCalibrationData,
|
|
28
30
|
) -> ReducedTofCIF:
|
|
29
31
|
"""Construct a CIF builder with reduced data in d-spacing.
|
|
@@ -53,6 +55,71 @@ def prepare_reduced_tof_cif(
|
|
|
53
55
|
An object that contains the reduced data and metadata.
|
|
54
56
|
Us its ``save`` method to write the CIF file.
|
|
55
57
|
"""
|
|
58
|
+
return _prepare_reduced_tof_cif_impl(
|
|
59
|
+
da,
|
|
60
|
+
authors=authors,
|
|
61
|
+
beamline=beamline,
|
|
62
|
+
source=source,
|
|
63
|
+
reducers=reducers,
|
|
64
|
+
calibration=calibration,
|
|
65
|
+
)
|
|
66
|
+
|
|
67
|
+
|
|
68
|
+
def prepare_reduced_empty_can_subtracted_tof_cif(
|
|
69
|
+
da: EmptyCanSubtractedIofTof,
|
|
70
|
+
*,
|
|
71
|
+
authors: CIFAuthors,
|
|
72
|
+
beamline: Beamline,
|
|
73
|
+
source: Source,
|
|
74
|
+
reducers: ReducerSoftware,
|
|
75
|
+
calibration: OutputCalibrationData,
|
|
76
|
+
) -> ReducedEmptyCanSubtractedTofCIF:
|
|
77
|
+
"""Construct a CIF builder with reduced data in d-spacing.
|
|
78
|
+
|
|
79
|
+
The object contains the d-spacing coordinate, intensities,
|
|
80
|
+
and some metadata.
|
|
81
|
+
|
|
82
|
+
Parameters
|
|
83
|
+
----------
|
|
84
|
+
da:
|
|
85
|
+
Reduced 1d data with a ``'tof'`` dimension and coordinate.
|
|
86
|
+
authors:
|
|
87
|
+
List of authors to write to the file.
|
|
88
|
+
beamline:
|
|
89
|
+
Information about the beamline that the data was produced at.
|
|
90
|
+
source:
|
|
91
|
+
Information about the neutron source.
|
|
92
|
+
reducers:
|
|
93
|
+
List of software pieces used to reduce the data.
|
|
94
|
+
calibration:
|
|
95
|
+
Coefficients for conversion between d-spacing and final ToF.
|
|
96
|
+
See :meth:`scippneutron.io.cif.CIF.with_powder_calibration`.
|
|
97
|
+
|
|
98
|
+
Returns
|
|
99
|
+
-------
|
|
100
|
+
:
|
|
101
|
+
An object that contains the reduced data and metadata.
|
|
102
|
+
Us its ``save`` method to write the CIF file.
|
|
103
|
+
"""
|
|
104
|
+
return _prepare_reduced_tof_cif_impl(
|
|
105
|
+
da,
|
|
106
|
+
authors=authors,
|
|
107
|
+
beamline=beamline,
|
|
108
|
+
source=source,
|
|
109
|
+
reducers=reducers,
|
|
110
|
+
calibration=calibration,
|
|
111
|
+
)
|
|
112
|
+
|
|
113
|
+
|
|
114
|
+
def _prepare_reduced_tof_cif_impl(
|
|
115
|
+
da: IofTof,
|
|
116
|
+
*,
|
|
117
|
+
authors: CIFAuthors,
|
|
118
|
+
beamline: Beamline,
|
|
119
|
+
source: Source,
|
|
120
|
+
reducers: ReducerSoftware,
|
|
121
|
+
calibration: OutputCalibrationData,
|
|
122
|
+
) -> ReducedTofCIF:
|
|
56
123
|
to_save = _prepare_data(da)
|
|
57
124
|
return ReducedTofCIF(
|
|
58
125
|
cif.CIF('reduced_tof')
|