././@PaxHeader0000000000000000000000000000003400000000000010212 xustar0028 mtime=1708689843.3728464 orsopy-1.2.0/0000755000175100001770000000000014566104663012465 5ustar00runnerdocker././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/AUTHORS.rst0000644000175100001770000000036114566104636014344 0ustar00runnerdocker======= Credits ======= Contributors ------------ * Andrew R. McCluskey * Andrew R. J. Nelson * Artur G. Glavic * Brian B. Maranville ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/CONTRIBUTING.rst0000644000175100001770000001144114566104636015127 0ustar00runnerdocker.. highlight:: shell ============ Contributing ============ Contributions are welcome, and they are greatly appreciated! Every little bit helps, and credit will always be given. You can contribute in many ways: Types of Contributions ---------------------- Report Bugs ~~~~~~~~~~~ Report bugs at https://github.com/reflectivity/orsopy/issues. If you are reporting a bug, please include: * Your operating system name and version. * Any details about your local setup that might be helpful in troubleshooting. * Detailed steps to reproduce the bug. Fix Bugs ~~~~~~~~ Look through the GitHub issues for bugs. Anything tagged with "bug" and "help wanted" is open to whoever wants to implement it. Implement Features ~~~~~~~~~~~~~~~~~~ Look through the GitHub issues for features. Anything tagged with "enhancement" and "help wanted" is open to whoever wants to implement it. Write Documentation ~~~~~~~~~~~~~~~~~~~ orsopy could always use more documentation, whether as part of the official orsopy docs, in docstrings, or even on the web in blog posts, articles, and such. Submit Feedback ~~~~~~~~~~~~~~~ The best way to send feedback is to file an issue at https://github.com/reflectivity/orsopy/issues. If you are proposing a feature: * Explain in detail how it would work. * Keep the scope as narrow as possible, to make it easier to implement. * Remember that this is a volunteer-driven project, and that contributions are welcome :) Get Started! ------------ Ready to contribute? Here's how to set up `orsopy` for local development. 1. Fork the `orsopy` repo on GitHub. 2. Clone your fork locally:: $ git clone git@github.com:your_name_here/orsopy.git 3. Install your local copy into a virtualenv. Assuming you have virtualenvwrapper installed, this is how you set up your fork for local development:: $ mkvirtualenv orsopy $ cd orsopy/ $ python setup.py develop 4. Create a branch for local development:: $ git checkout -b name-of-your-bugfix-or-feature Now you can make your changes locally. 5. When you're done making changes, auto format the code and check that your changes pass the unit tests and confirms to PEP 8:: $ black -l 120 orsopy tests $ isort -l 120 --lbt 1 orsopy tests $ flake8 --max-line-length=120 --ignore=F401,W503,E203 --count --show-source --statistics orsopy tests $ pytest To get flake8 and tox, just pip install them into your virtualenv. 6. Commit your changes and push your branch to GitHub:: $ git add . $ git commit -m "Your detailed description of your changes." $ git push origin name-of-your-bugfix-or-feature 7. Submit a pull request through the GitHub website. **Note**: It is easiest to run the automatic code formatting as git pre-commit hook for all changed files:: #!C:/Program\ Files/Git/bin/sh.exe #=3.10.1 due to changes in dataclasses internal API * Replace the metaclass implementation by a decorator behaving similar to dataclass * Add meeting minutes documenting ORSO decisions * Define documentation how to auto-format code and execute on source * More documentation improvements 0.0.3 (2021-11-14) ------------------ * Implement user_data from custom keyword arguments * Improvements to documentation * Backport to python 3.6 and 3.7 * Allow user defined spaces between multiple datasets 0.0.2 (2021-10-08) ------------------ * Integration of PyPI with Github build system 0.0.1 (2021-10-08) ------------------ * First release on PyPI as alpha version. ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/LICENSE0000644000175100001770000000210614566104636013471 0ustar00runnerdockerMIT License Copyright (c) 2020, Orsopy developers, ORSO organisation Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/MANIFEST.in0000644000175100001770000000050514566104636014223 0ustar00runnerdockerinclude AUTHORS.rst include CONTRIBUTING.rst include HISTORY.rst include LICENSE include README.rst recursive-include tests * recursive-include orsopy/slddb/element_table/nabs_geant4 *.npz recursive-exclude * __pycache__ recursive-exclude * *.py[co] recursive-include docs *.rst conf.py Makefile make.bat *.jpg *.png *.gif ././@PaxHeader0000000000000000000000000000003400000000000010212 xustar0028 mtime=1708689843.3728464 orsopy-1.2.0/PKG-INFO0000644000175100001770000000533414566104663013567 0ustar00runnerdockerMetadata-Version: 2.1 Name: orsopy Version: 1.2.0 Summary: Support library of the Open Reflectometry Standards Organization (ORSO) Home-page: https://github.com/reflectivity/orsopy Author: ORSO contributors (see AUTHORS.rst) Author-email: andrew.mccluskey@ess.eu License: MIT Classifier: Programming Language :: Python :: 3 Classifier: License :: OSI Approved :: MIT License Classifier: Operating System :: OS Independent Classifier: Topic :: Scientific/Engineering Classifier: Development Status :: 5 - Production/Stable Requires-Python: >=3.8 License-File: LICENSE Requires-Dist: pyyaml>=5.4.1 ====== orsopy ====== .. image:: https://img.shields.io/pypi/v/orsopy.svg :target: https://pypi.python.org/pypi/orsopy .. image:: https://github.com/reflectivity/orsopy/actions/workflows/pytest.yml/badge.svg :target: https://github.com/reflectivity/orsopy/actions/workflows/pytest.yml .. image:: https://readthedocs.org/projects/orsopy/badge/?version=latest :target: https://orsopy.readthedocs.io/en/latest/?version=latest :alt: Documentation Status .. image:: https://coveralls.io/repos/github/reflectivity/orsopy/badge.svg?branch=main :target: https://coveralls.io/github/reflectivity/orsopy?branch=main :alt: Coverage Level orsopy is a Python library that implements ORSO functionality, which currently includes the `reduced data file format`_. The orsopy package is used by a range of data reduction and analysis packages for the writing and reading of reduced reflectometry data. This data is written following the `ORSO defined specification`_, enabling a metadata-rich and flexible file to be created. `ORSO`_ is an open organisation aimed at improving the scientific techniques of neutron and X-ray reflectometry. In the interest of transparency, all minutes from orsopy developer meetings are available in the `Documents`_ in the sidebar of this page. If you are interested in getting involved in developing orsopy, please feel free to `contribute`_ or get in touch on the `ORSO Slack`_ (where there is a channel dedicated to orsopy). Features -------- * `Reading and writing of ORSO specification reduced reflectivity files`_. .. _`reduced data file format`: https://www.reflectometry.org/file_formats/ .. _`ORSO defined specification`: https://www.reflectometry.org/file_format/specification .. _`ORSO`: https://www.reflectometry.org .. _`Documents`: https://orsopy.readthedocs.io/en/latest/documents.html .. _`contribute`: https://orsopy.readthedocs.io/en/latest/contributing.html .. _`ORSO Slack`: https://join.slack.com/t/orso-co/shared_invite/zt-z7p3v89g-~JgCbzcxurQP6ufqdfTCfw .. _`Reading and writing of ORSO specification reduced reflectivity files`: https://orsopy.rtfd.io/en/latest/modules.html#fileio ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/README.rst0000644000175100001770000000420714566104636014157 0ustar00runnerdocker====== orsopy ====== .. image:: https://img.shields.io/pypi/v/orsopy.svg :target: https://pypi.python.org/pypi/orsopy .. image:: https://github.com/reflectivity/orsopy/actions/workflows/pytest.yml/badge.svg :target: https://github.com/reflectivity/orsopy/actions/workflows/pytest.yml .. image:: https://readthedocs.org/projects/orsopy/badge/?version=latest :target: https://orsopy.readthedocs.io/en/latest/?version=latest :alt: Documentation Status .. image:: https://coveralls.io/repos/github/reflectivity/orsopy/badge.svg?branch=main :target: https://coveralls.io/github/reflectivity/orsopy?branch=main :alt: Coverage Level orsopy is a Python library that implements ORSO functionality, which currently includes the `reduced data file format`_. The orsopy package is used by a range of data reduction and analysis packages for the writing and reading of reduced reflectometry data. This data is written following the `ORSO defined specification`_, enabling a metadata-rich and flexible file to be created. `ORSO`_ is an open organisation aimed at improving the scientific techniques of neutron and X-ray reflectometry. In the interest of transparency, all minutes from orsopy developer meetings are available in the `Documents`_ in the sidebar of this page. If you are interested in getting involved in developing orsopy, please feel free to `contribute`_ or get in touch on the `ORSO Slack`_ (where there is a channel dedicated to orsopy). Features -------- * `Reading and writing of ORSO specification reduced reflectivity files`_. .. _`reduced data file format`: https://www.reflectometry.org/file_formats/ .. _`ORSO defined specification`: https://www.reflectometry.org/file_format/specification .. _`ORSO`: https://www.reflectometry.org .. _`Documents`: https://orsopy.readthedocs.io/en/latest/documents.html .. _`contribute`: https://orsopy.readthedocs.io/en/latest/contributing.html .. _`ORSO Slack`: https://join.slack.com/t/orso-co/shared_invite/zt-z7p3v89g-~JgCbzcxurQP6ufqdfTCfw .. _`Reading and writing of ORSO specification reduced reflectivity files`: https://orsopy.rtfd.io/en/latest/modules.html#fileio ././@PaxHeader0000000000000000000000000000003400000000000010212 xustar0028 mtime=1708689843.3568463 orsopy-1.2.0/docs/0000755000175100001770000000000014566104663013415 5ustar00runnerdocker././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/docs/Makefile0000644000175100001770000000113714566104636015057 0ustar00runnerdocker# Minimal makefile for Sphinx documentation # # You can set these variables from the command line. SPHINXOPTS = SPHINXBUILD = python -msphinx SPHINXPROJ = orsopy SOURCEDIR = . BUILDDIR = _build # Put it first so that "make" without argument is like "make help". help: @$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) .PHONY: help Makefile # Catch-all target: route all unknown targets to Sphinx using the new # "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS). %: Makefile @$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/docs/authors.rst0000644000175100001770000000003414566104636015631 0ustar00runnerdocker.. include:: ../AUTHORS.rst ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/docs/conf.py0000755000175100001770000001137314566104636014724 0ustar00runnerdocker#!/usr/bin/env python # # orsopy documentation build configuration file, created by # sphinx-quickstart on Fri Jun 9 13:47:02 2017. # # This file is execfile()d with the current directory set to its # containing dir. # # Note that not all possible configuration values are present in this # autogenerated file. # # All configuration values have a default; values that are commented out # serve to show the default. # If extensions (or modules to document with autodoc) are in another # directory, add these directories to sys.path here. If the directory is # relative to the documentation root, use os.path.abspath to make it # absolute, like shown here. # import os import sys sys.path.insert(0, os.path.abspath('..')) import orsopy # -- General configuration --------------------------------------------- # If your documentation needs a minimal Sphinx version, state it here. # # needs_sphinx = '1.0' # Add any Sphinx extension module names here, as strings. They can be # extensions coming with Sphinx (named 'sphinx.ext.*') or your custom ones. extensions = ['sphinx.ext.autodoc', 'sphinx.ext.viewcode', 'sphinx_autodoc_typehints'] # Add any paths that contain templates here, relative to this directory. templates_path = ['_templates'] # The suffix(es) of source filenames. # You can specify multiple suffix as a list of string: # # source_suffix = ['.rst', '.md'] source_suffix = '.rst' # The master toctree document. master_doc = 'index' # General information about the project. project = 'orsopy' copyright = "2021, ORSO" author = "ORSO" # The version info for the project you're documenting, acts as replacement # for |version| and |release|, also used in various other places throughout # the built documents. # # The short X.Y version. version = orsopy.__version__ # The full version, including alpha/beta/rc tags. release = orsopy.__version__ # The language for content autogenerated by Sphinx. Refer to documentation # for a list of supported languages. # # This is also used if you do content translation via gettext catalogs. # Usually you set "language" from the command line for these cases. language = None # List of patterns, relative to source directory, that match files and # directories to ignore when looking for source files. # This patterns also effect to html_static_path and html_extra_path exclude_patterns = ['_build', 'Thumbs.db', '.DS_Store'] # The name of the Pygments (syntax highlighting) style to use. pygments_style = 'sphinx' # If true, `todo` and `todoList` produce output, else they produce nothing. todo_include_todos = False # Ensuring the order in the file is kept. autodoc_member_order = 'bysource' # -- Options for HTML output ------------------------------------------- # The theme to use for HTML and HTML Help pages. See the documentation for # a list of builtin themes. # html_theme = 'sphinx_rtd_theme' # Theme options are theme-specific and customize the look and feel of a # theme further. For a list of options available for each theme, see the # documentation. # # html_theme_options = {} # Add any paths that contain custom static files (such as style sheets) here, # relative to this directory. They are copied after the builtin static files, # so a file named "default.css" will overwrite the builtin "default.css". html_static_path = [] # -- Options for HTMLHelp output --------------------------------------- # Output file base name for HTML help builder. htmlhelp_basename = 'orsopydoc' # -- Options for LaTeX output ------------------------------------------ latex_elements = { # The paper size ('letterpaper' or 'a4paper'). # # 'papersize': 'letterpaper', # The font size ('10pt', '11pt' or '12pt'). # # 'pointsize': '10pt', # Additional stuff for the LaTeX preamble. # # 'preamble': '', # Latex figure (float) alignment # # 'figure_align': 'htbp', } # Grouping the document tree into LaTeX files. List of tuples # (source start file, target name, title, author, documentclass # [howto, manual, or own class]). latex_documents = [ (master_doc, 'orsopy.tex', 'orsopy Documentation', 'Andrew R. McCluskey', 'manual'), ] # -- Options for manual page output ------------------------------------ # One entry per manual page. List of tuples # (source start file, name, description, authors, manual section). man_pages = [ (master_doc, 'orsopy', 'orsopy Documentation', [author], 1) ] # -- Options for Texinfo output ---------------------------------------- # Grouping the document tree into Texinfo files. List of tuples # (source start file, target name, title, author, # dir menu entry, description, category) texinfo_documents = [ (master_doc, 'orsopy', 'orsopy Documentation', author, 'orsopy', 'One line description of project.', 'Miscellaneous'), ] ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/docs/contributing.rst0000644000175100001770000000004114566104636016651 0ustar00runnerdocker.. include:: ../CONTRIBUTING.rst ././@PaxHeader0000000000000000000000000000003400000000000010212 xustar0028 mtime=1708689843.3568463 orsopy-1.2.0/docs/developer_minutes/0000755000175100001770000000000014566104663017146 5ustar00runnerdocker././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/docs/developer_minutes/meeting_2021_11_30.rst0000644000175100001770000001360614566104636022605 0ustar00runnerdocker============================ Developer Meeting 2021-11-31 ============================ **Present**: Andrew Caruana (AC), Artur Glavic (AG), Brian Maranville (BM), Andrew McCluskey (minutes author, AM)), and Andrew Nelson (AN). **Apologies**: Max Skoda and Jochen Stahn (sound not working on zoom). Minutes ------- 1. Should we bring ``slddb`` (`slddb link`_) into the main ``orsopy`` package and if so how should this be achieved? - The original purpose of ``orsopy`` is a place for all code related to ORSO packages, not just to serve the ``fileio`` functionality. However, it is important to be careful in future when selecting what should and should not be included in the package. - There was a discussion regarding the differences between ``slddb`` and the ``periodictable`` package. AG noted that the primary purpose of ``slddb`` is to be a database for scattering length densities which is the maiin distinction. Additionally, AG identified the value to packaging ``slddb`` within ``orsopy`` that analysis packages would only require a single dependency to access the benefits of both. - The importance of not adding a database to the ``orsopy`` package was raised by BM, however, AG pointed out that the Python package for accessing the database as already well divorced from the database. This removed BM's original worries regarding merging the projects. - AN commented that it is important to be clear on the process that would change the value of a member of the database. It was suggested that the documentation on this process which is present on the ``slddb`` web interface about_ page, could be mirrored in the ``orsopy`` documentation. - It was broadly agreed that bringing the ``slddb`` python code into ``orsopy`` was a good idea and it should be done by adding the package as a second submodule, i.e. ``orsopy.slddb``. 2. Should there be a standard formatting that we agree to in ``orsopy`` and if so what should the rules be? - AN introduced the motivation for collaborative projects towards having a common code style (via formatting rules). - It was broadly agreed that a common style is beneficial, however, AG would like to see it applied in a soft fashion, i.e. a pull request does not fail for the wrong style (this could be offputting to new contributors). - AN and AM both felt strongly that incorrectly formatted could should not be able to be merged, however, agree that it should be clear **why** the tests have failed. - AC and AG both noted that there should be documentation explaining how to get autoformatter working in common IDEs (i.e. PyCharm and VSCode). - There was agreement that we can try using ``black`` autoformatting with a line length of 120. 3. How should we manage releases? - There was an initial clarification of the difference between versions of ``orsopy`` the Python package and the ORSO file format. It was made clear that these are distinct, i.e. a version number bump in ``orsopy`` is not the same as a change to the file format version. - Initially there was the suggestion of releasing with every PR, however it was worried that this might have a saturation effect. - AM suggested that when a given developer feel that a new micro-version increment is necessary, they should open a PR containing solely a bump to the version number and a complete update of the CHANGELOG. Then the discussion in this PR will focus on (1) if a new release is necessary and (2) if the CHANGELOG is upto date. This approach will also allow new features that someone would like in a given release (i.e. in a another PR that is in review) to be expedited if necessary. - This process was generally seen as acceptable and should be implemented, and more importantly documented. 4. General governance - AM raised the question of if we should include code review and approval requirements on pull requests. It was felt that currently this should not be introduced, as so far we are working in a rather dynamic fashion and this could be limited, furthermore we have been polite so far with asking for code review when it is necessary. However, it was accepted that once stable, code review should be required. - AN raised the issue of "best practice" for contributing (i.e. forking the repo and working on a feature branch there). This is currently mentioned in the `contributing guidelines`_ but these should be improved to include more information, i.e. AC would like an easy reminder for "how to catch up a fork". - BM asked about who was an admin on the PyPI page, currently this is just AM and AG. However, anyone is welcome. - BM also raised (after the fact, https://github.com/reflectivity/orsopy/pull/63) the importance of not using ``force push`` except in extraordinary circumstances. This has been supported by AN and should be included in the contributing guidelines. Actions ------- - Move the ``slddb`` code to the ``orsopy`` repository (AG). - Mirror the relevant documentation for finding problems in the ``slddb`` in the ``orsopy`` documentation (AG). - Add configuration for ``black`` to the ``orsopy`` repository (AM) - Add format checking to the CI scripts, ideally in a way that it is clear how to resolve problems (AM) - Add documentation to ``orsopy`` making clear the different between ``orsopy`` version and the file format version. - Document process associated with releases (AM) - Improving the contributing guidelines to be more accessible to new developers and link from readthedocs page (AM) - Contact AM or AG if you want to be an admin on the PyPI page (all) - Add a comment about not using ``force push`` in the contributing guidelines. .. _`slddb link`: https://github.com/reflectivity/slddb .. _`periodictable link`: https://periodictable.readthedocs.io/en/latest/ .. _about: https://slddb.esss.dk/slddb/about .. _`contributing guidelines`: https://github.com/reflectivity/orsopy/blob/main/CONTRIBUTING.rst ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/docs/documents.rst0000644000175100001770000000045714566104636016156 0ustar00runnerdockerDocuments ========= In the interest of transparency, here we will host minutes of developer meetings. This should serve as an achieve of **why** particular decisions where made and when. Meeting minutes --------------- - `2021-11-30`_ .. _`2021-11-30`: ./developer_minutes/meeting_2021_11_30.html././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/docs/fileio_usage.rst0000644000175100001770000000676214566104636016615 0ustar00runnerdocker===== Usage ===== The easiest way to use :py:mod:`orsopy.fileio` (the module of :py:mod:`orsopy` that includes file reading and writing) to produce **metadata-rich .ort reduced reflectometry files** involves integrating this into your data reduction workflow. Early in the workflow, the :py:mod:`orsopy.fileio` should be imported and an empty :code:`orsopy.fileio.orso.Orso` header object (here we also import :py:mod:`numpy` which will be used later). .. code-block:: python import numpy as np from orsopy import fileio header = fileio.orso.Orso.empty() Having created the empty header object we can start to populate the appropriate components of it. It is generally a good idea to populate the components as particular steps occur in the reduction process. For example, if we want to identify the probing radiation as neutrons, we include this as follows. .. code-block:: python header.data_source.experiment.probe = 'neutrons' Full details of the different components that can be populated can be found in the `documentation`_ here or in the `file format specification`_. Note that this specification includes information regarding the **required** and optional components to be included for a file to be considered a **valid** .ort file. It is not possible to write a .ort file without defining the columns present in the dataset, in this example we will have four columns of data, namely q, R, dR and dq (the final column is a description of the resolution function). Columns are defined as follows, using the :code:`orsopy.fileio.base.Column` and :code:`orsopy.fileio.base.ErrorColumn` class objects (note that there are other `base classes`_ that can be used for a variety of objects). .. code-block:: python q_column = fileio.base.Column(name='Qz', unit='1/angstrom', physical_quantity='wavevector transfer') r_column = fileio.base.Column(name='R', unit=None, physical_quantity='reflectivity') dr_column = fileio.base.ErrorColumn(error_of='R', error_type='uncertainty', value_is='sigma') dq_column = fileio.base.ErrorColumn(error_of='Qz', error_type='resolution', value_is='sigma') header.columns = [q_column, r_column, dr_column, dq_column] Any **required** metadata that is not included in the head will be written in the file as containing :code:`null`. Having populated the metadata, we can now ensure that the metadata is correct with the following, .. code-block:: python correct_header = fileio.orso.Orso(**header.to_dict()) This will produce a new object, if the metadata is correct. Now, we then want to assign the data that we want to write (this will be after your data reduction has been performed). This is achieved by producing a :code:`fileio.orso.OrsoDataset` object, which takes the header and the relevant data columns (below these are :code:`q`, :code:`R`, :code:`dR`, and :code:`dq`) as inputs. .. code-block:: python dataset = fileio.orso.OrsoDataset(info=header, data=np.array([q, R, dR, dq]).T) The dataset can then be saved with the following function, where :code:`'my_file.ort'` is the name for the file to be saved under. .. code-block:: python fileio.orso.save_orso(datasets=[dataset], fname='my_file.ort') Note that if you want to save more than one dataset in a single file, this can be achieved by including these in the list that is passed to this function. .. _`documentation`: ./modules.html#fileio .. _`file format specification`: https://www.reflectometry.org/file_format/specification .. _`base classes`: ./orsopy.fileio.base.html ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/docs/history.rst0000644000175100001770000000003414566104636015645 0ustar00runnerdocker.. include:: ../HISTORY.rst ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/docs/index.rst0000644000175100001770000000040314566104636015253 0ustar00runnerdocker.. include:: ../README.rst .. toctree:: :maxdepth: 1 :caption: Contents: installation usage modules contributing authors history documents Indices and tables ================== * :ref:`genindex` * :ref:`modindex` * :ref:`search` ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/docs/installation.rst0000644000175100001770000000214214566104636016647 0ustar00runnerdocker.. highlight:: shell ============ Installation ============ Stable release -------------- To install orsopy, run this command in your terminal: .. code-block:: console $ pip install orsopy This is the preferred method to install orsopy, as it will always install the most recent stable release. If you don't have `pip`_ installed, this `Python installation guide`_ can guide you through the process. .. _pip: https://pip.pypa.io .. _Python installation guide: http://docs.python-guide.org/en/latest/starting/installation/ From sources ------------ The sources for orsopy can be downloaded from the `Github repo`_. You can either clone the public repository: .. code-block:: console $ git clone git://github.com/reflectivity/orsopy Or download the `tarball`_: .. code-block:: console $ curl -OJL https://github.com/reflectivity/orsopy/tarball/master Once you have a copy of the source, you can install it with: .. code-block:: console $ python setup.py install .. _Github repo: https://github.com/reflectivity/orsopy .. _tarball: https://github.com/reflectivity/orsopy/tarball/master ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/docs/make.bat0000644000175100001770000000140014566104636015015 0ustar00runnerdocker@ECHO OFF pushd %~dp0 REM Command file for Sphinx documentation if "%SPHINXBUILD%" == "" ( set SPHINXBUILD=python -msphinx ) set SOURCEDIR=. set BUILDDIR=_build set SPHINXPROJ=orsopy if "%1" == "" goto help %SPHINXBUILD% >NUL 2>NUL if errorlevel 9009 ( echo. echo.The Sphinx module was not found. Make sure you have Sphinx installed, echo.then set the SPHINXBUILD environment variable to point to the full echo.path of the 'sphinx-build' executable. Alternatively you may add the echo.Sphinx directory to PATH. echo. echo.If you don't have Sphinx installed, grab it from echo.http://sphinx-doc.org/ exit /b 1 ) %SPHINXBUILD% -M %1 %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% goto end :help %SPHINXBUILD% -M help %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% :end popd ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/docs/modules.rst0000644000175100001770000000066214566104636015623 0ustar00runnerdockerModules ======= fileio ------ The role of the :py:mod:`fileio` module is to enable the creation of and parsing from ORSO reduced data files. All public classes and functions in the :py:mod:`fileio` module are available directly from :py:mod:`fileio` without needing to specify a particular submodule. .. toctree:: :maxdepth: 1 orsopy.fileio.base orsopy.fileio.data_source orsopy.fileio.reduction orsopy.fileio.orso ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/docs/orsopy.fileio.base.rst0000644000175100001770000000017714566104636017666 0ustar00runnerdockerorsopy.fileio.base ================== .. automodule:: orsopy.fileio.base :members: :undoc-members: :show-inheritance:././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/docs/orsopy.fileio.data_source.rst0000644000175100001770000000022414566104636021236 0ustar00runnerdockerorsopy.fileio.data_source ========================= .. automodule:: orsopy.fileio.data_source :members: :undoc-members: :show-inheritance:././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/docs/orsopy.fileio.orso.rst0000644000175100001770000000017714566104636017736 0ustar00runnerdockerorsopy.fileio.orso ================== .. automodule:: orsopy.fileio.orso :members: :undoc-members: :show-inheritance:././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/docs/orsopy.fileio.reduction.rst0000644000175100001770000000021614566104636020742 0ustar00runnerdockerorsopy.fileio.reduction ======================= .. automodule:: orsopy.fileio.reduction :members: :undoc-members: :show-inheritance:././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/docs/usage.rst0000644000175100001770000000024714566104636015256 0ustar00runnerdocker===== Usage ===== Usage examples -------------- - `Producing metadata rich reduced datasets`_ .. _`Producing metadata rich reduced datasets`: ./fileio_usage.html ././@PaxHeader0000000000000000000000000000003400000000000010212 xustar0028 mtime=1708689843.3568463 orsopy-1.2.0/orsopy/0000755000175100001770000000000014566104663014020 5ustar00runnerdocker././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/__init__.py0000644000175100001770000000025014566104636016126 0ustar00runnerdocker"""Top-level package for orsopy.""" __version__ = "1.2.0" # this is imported in submodules to be able to overwrite it with pydantic from dataclasses import dataclass ././@PaxHeader0000000000000000000000000000003400000000000010212 xustar0028 mtime=1708689843.3568463 orsopy-1.2.0/orsopy/fileio/0000755000175100001770000000000014566104663015267 5ustar00runnerdocker././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/fileio/__init__.py0000644000175100001770000000102514566104636017376 0ustar00runnerdocker""" Implementation of the Orso class that defined the header. """ from .base import (Column, ComplexValue, ErrorColumn, File, Header, Person, Value, ValueRange, ValueVector, _read_header_data, _validate_header_data) from .data_source import DataSource, Experiment, InstrumentSettings, Measurement, Polarization, Sample from .orso import ORSO_VERSION, Orso, OrsoDataset, load_nexus, load_orso, save_nexus, save_orso from .reduction import Reduction, Software __all__ = [s for s in dir() if not s.startswith("_")] ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/fileio/base.py0000644000175100001770000011753414566104636016566 0ustar00runnerdocker""" Implementation of the base classes for the ORSO header. """ import datetime import json import os.path import pathlib import re import warnings from collections.abc import Mapping from contextlib import contextmanager from copy import deepcopy from enum import Enum from inspect import isclass from typing import Any, Dict, Generator, List, Optional, TextIO, Tuple, Union import numpy as np import yaml import yaml.constructor # typing stuff introduced in python 3.8 try: from typing import Literal, get_args, get_origin except ImportError: from .typing_backport import Literal, get_args, get_origin from dataclasses import MISSING, field, fields from .. import dataclass def _noop(self, *args, **kw): pass JSON_MIMETYPE = "application/json" yaml.emitter.Emitter.process_tag = _noop # make sure that datetime strings get loaded as str not datetime instances yaml.constructor.SafeConstructor.yaml_constructors[ "tag:yaml.org,2002:timestamp" ] = yaml.constructor.SafeConstructor.yaml_constructors["tag:yaml.org,2002:str"] class ORSOResolveError(ValueError): pass class ORSOSchemaWarning(RuntimeWarning): pass class Header: """ The super class for all the items in the orso module. """ _orso_optionals: List[str] = [] _subclass_dict_ = {} def __init_subclass__(cls, **kwargs): """ For each subclass of Header, collect optional arguments in _orso_optionals to prevent writing to yaml if empty. """ cls._orso_optionals = ["comment"] super().__init_subclass__(**kwargs) if cls.__bases__[0] != Header: # Having subclasses of a dataclass can lead to issues, # if they use optional arguments, currently just forbid subclassing. # Could be worked around by transferring parent attributes to child # and setting the base to Header. raise NotImplementedError("ORSO Header does not support subclasses at the moment") for fname, ftype in cls.__annotations__.items(): if type(None) in get_args(ftype): cls._orso_optionals.append(fname) # add an optional comment argument to all Header derived classes cls.__annotations__["comment"] = Optional[str] cls.comment = None # register class for NeXus reconstruction Header._subclass_dict_[cls.__name__] = cls @classmethod def from_dict(cls, data_dict): """ Create class from dictionary as is returned from yaml file reader. If user-supplied attributes are provided, they are not passed to the constructor but applied after instance generation. """ construct_dict = {} construct_fields = fields(cls) field_keys = [fi.name for fi in construct_fields] user_dict = {} for key, value in data_dict.items(): if key in field_keys: ftype = construct_fields[field_keys.index(key)].type # convert dictionary to Header derived class if possible if type(ftype) is type and type(value) is dict and issubclass(ftype, Header): # the field requires a ORSO Header type value = construct_fields[field_keys.index(key)].type.from_dict(value) construct_dict[key] = value else: user_dict[key] = value output = cls(**construct_dict) for key, value in user_dict.items(): setattr(output, key, value) return output def __post_init__(self): """Make sure Header types are correct.""" for fld in fields(self): attr = getattr(self, fld.name, None) type_attr = type(attr) if attr is None or type_attr is fld.type: continue else: try: updt = self._resolve_type(fld.type, attr) except Exception as e: message = ( f"An exception occurred when trying to resolve value '{attr}' in {self.__class__.__name__}:" ) message += f" {e.__class__.__name__}: {e}" raise ORSOResolveError(message) from e if updt is not None: # convert to dataclass instance setattr(self, fld.name, updt) else: warnings.warn( f"No suitable conversion found for {fld.name}, " f"{fld.type} with value {attr}, " "setting attribute with raw value from ORSO file", ORSOSchemaWarning, ) setattr(self, fld.name, attr) # raise ValueError(f"No suitable conversion found for {fld.type} with value {attr}") if hasattr(self, "unit"): self._check_unit(self.unit) @property def user_data(self): out_dict = {} fnames = [f.name for f in fields(self)] for key, value in self.__dict__.items(): if key.startswith("_") or key in fnames: continue out_dict[key] = value return out_dict @staticmethod def _resolve_type(hint: type, item: Any) -> Any: """ This function (recursively for :py:class:`Union` and :py:class`Optional` objects) populates different attributes, including constructing :py:class:`Header` object. Once the given object is created it is returned. If it is not possible to determine the correct object type :code:`None` is returned. :param hint: The type of the given field. :param item: An unresolved item to populate attribute. :return: Correctly resolved object with required type for orso compatibility. """ if hint is Any: return item elif isclass(hint) and not getattr(hint, "__origin__", None) in [Dict, List, Tuple, Union, Literal]: # ===== simple type that we can work with, no Union or List/Dict ==== if isinstance(item, hint): # value already has the desired type, just return it return item if issubclass(hint, datetime.datetime) and isinstance(item, str): # convert str to datetime try: return datetime.datetime.fromisoformat(item) except AttributeError: # python 3.6 try: # remove possible time zone string item = item.split("+", 1)[0] # go through different supported formats if "T" not in item: return datetime.datetime.strptime(item, "%Y-%m-%d") elif "." in item: return datetime.datetime.strptime(item, "%Y-%m-%dT%H:%M:%S.%f") else: return datetime.datetime.strptime(item, "%Y-%m-%dT%H:%M:%S") except ValueError: # string wasn't ISO8601 format return None except ValueError: # string wasn't ISO8601 format return None if issubclass(hint, Header) and isinstance(item, dict): # convert to ORSO Header instance attribs = hint.__annotations__.keys() realised_items = {k: item[k] for k in item.keys() if k in attribs} # orphan_items are extra dictionary entries that don't correspond to # arguments of a Header instance. They can't be used to construct # a header instance, so remove them from the dict of arguments. # This enables back compatibility of Orso files as attributes # present in later versions will still be loadable by earlier code. orphan_items = {k: item[k] for k in item.keys() if k not in attribs} try: value = hint(**realised_items) # keep the orphan items with the newly constructed Header for k, it in orphan_items.items(): setattr(value, k, it) return value except (ValueError, TypeError): return None else: # try to convert to type try: return hint(item) except (ValueError, TypeError): return None else: # ======= the hint is a combined type (Union/List/Dict etc.) ======== hbase = get_origin(hint) if hbase in (list, tuple): # type hint is iterable either list or tuple with hint for items t0 = get_args(hint)[0] if isinstance(item, (list, tuple)): if hbase is list: # convert all items to hint type return list([Header._resolve_type(t0, i) for i in item]) else: arg_list = get_args(hint) if len(arg_list) != len(item): warnings.warn( "The Schema expects %i items, %i given" % (len(arg_list), len(item)), ORSOSchemaWarning ) # tuple hint includes a fixed set of types (e.g. (int, int, str)), convert to those return tuple([Header._resolve_type(ti, i) for ti, i in zip(arg_list, item)]) else: # if the value is not an iterable, assume this is a single entry within the list/tuple # TODO: Is this a good idea? Maybe we should raise a warning in this case. return hbase([Header._resolve_type(t0, item)]) elif hbase is dict: # Dictionary type hint. Does only make sense if the key/value types are defined. try: key_type, value_type = get_args(hint) except ValueError: warnings.warn( "The evaluation of type hints requires key/value definition for Dict, " "if you want to use unspecified dictionaries use dict instead of Dict.", ORSOSchemaWarning, ) return None try: # convert all key/value pairs in the data to the hinted type. res = {} for key, value in item.items(): key = Header._resolve_type(key_type, key) res[key] = Header._resolve_type(value_type, value) return res except AttributeError: return None elif hbase in [Union, Optional]: # Case of combined type hints. # Look for given value type first, # otherwise try to convert to each type and return the first that fits. subtypes = get_args(hint) if type(item) in subtypes: # check if the item is in the list of allowed # subtypes return item for subt in subtypes: # if it's not, then try to resolve its type. res = Header._resolve_type(subt, item) if res is not None: # This type conversion worked, return the result. return res elif hbase is Literal: # Special case of a string Literal, which defines a list of valid strings. # TODO: Should we first convert the value to a string? if item in get_args(hint): return item else: warnings.warn( f"Has to be one of {get_args(hint)} got {item}", ORSOSchemaWarning, ) return str(item) return None @classmethod def empty(cls) -> "Header": """ Create an empty instance of this item containing all non-option attributes as :code:`None`. :return: Empty class. """ attr_items = {} for fld in fields(cls): if type(None) in get_args(fld.type): # skip optional arguments continue elif fld.default is not MISSING: # the field has a default, use it instead None/empty attr_items[fld.name] = fld.default elif isclass(fld.type) and issubclass(fld.type, Header): attr_items[fld.name] = fld.type.empty() elif ( get_origin(fld.type) is Union and isclass(get_args(fld.type)[0]) and issubclass(get_args(fld.type)[0], Header) ): attr_items[fld.name] = get_args(fld.type)[0].empty() elif ( get_origin(fld.type) is list and isclass(get_args(fld.type)[0]) and issubclass(get_args(fld.type)[0], Header) ): attr_items[fld.name] = [get_args(fld.type)[0].empty()] elif get_origin(fld.type) is list: attr_items[fld.name] = [] else: attr_items[fld.name] = None return cls(**attr_items) @staticmethod def asdict(header: "Header") -> dict: """ Static method for :py:func:`to_dict`. :param header: Object to convert to dictionary. :return: Dictionary result. """ return header.to_dict() def to_dict(self) -> dict: """ Produces a clean dictionary of the Header object, removing any optional attributes with the value :code:`None`. :return: Cleaned dictionary. """ out_dict = {} for i, value in self.__dict__.items(): if i.startswith("_") or (value is None and i in self._orso_optionals): continue if hasattr(value, "to_dict"): out_dict[i] = value.to_dict() elif isinstance(value, (list, tuple)): cleaned_list = [] for j in value: if hasattr(j, "to_dict"): cleaned_list.append(j.to_dict()) else: cleaned_list.append(j) out_dict[i] = type(value)(cleaned_list) else: # here _todict converts objects that aren't derived from Header # and therefore don't have to_dict methods. out_dict[i] = _todict(value) return out_dict def to_yaml(self) -> str: """ Return the yaml string for the Header item :return: Yaml string """ return yaml.dump(self, Dumper=OrsoDumper, sort_keys=False) def _to_object_dict(self): output = {} for i, value in self.__dict__.items(): if i.startswith("_") or (value is None and i in self._orso_optionals): continue output[i] = value return output def yaml_representer(self, dumper: yaml.Dumper): output = self._to_object_dict() return dumper.represent_mapping(dumper.DEFAULT_MAPPING_TAG, output, flow_style=False) def yaml_representer_compact(self, dumper: yaml.Dumper): output = self._to_object_dict() return dumper.represent_mapping(dumper.DEFAULT_MAPPING_TAG, output, flow_style=True) def to_nexus(self, root=None, name=None): """ Produces an HDF5 representation of the Header object, removing any optional attributes with the value :code:`None`. :return: HDF5 object """ classname = self.__class__.__name__ import h5py assert isinstance(root, h5py.Group) group = root.create_group(classname if name is None else name) group.attrs["ORSO_class"] = classname for child_name, value in self.__dict__.items(): if child_name.startswith("_") or (value is None and child_name in self._orso_optionals): continue if isinstance(value, Header): value.to_nexus(root=group, name=child_name) elif isinstance(value, (list, tuple)): child_group = group.create_group(child_name) child_group.attrs["sequence"] = 1 for index, item in enumerate(value): # use the 'name' attribute of children if it exists, else index: sub_name = getattr(item, "name", str(index)) if isinstance(item, Header): item_out = item.to_nexus(root=child_group, name=sub_name) else: t_value = nexus_value_converter(item) if any(isinstance(t_value, t) for t in (str, float, int, bool, np.ndarray)): item_out = child_group.create_dataset(sub_name, data=t_value) elif t_value is None: # special handling for null datasets: no data item_out = child_group.create_dataset(sub_name, dtype="f") elif isinstance(t_value, dict): item_out = child_group.create_dataset(sub_name, data=json.dumps(t_value)) item_out.attrs["mimetype"] = JSON_MIMETYPE else: # raise ValueError(f"unserializable attribute found: {child_name}[{index}] = {t_value}") warnings.warn(f"unserializable attribute found: {child_name}[{index}] = {t_value}") continue item_out.attrs["sequence_index"] = index else: # here _todict converts objects that aren't derived from Header # and therefore don't have to_dict methods. t_value = nexus_value_converter(value) if any(isinstance(t_value, t) for t in (str, float, int, bool, np.ndarray)): group.create_dataset(child_name, data=t_value) elif t_value is None: group.create_dataset(child_name, dtype="f") elif isinstance(t_value, dict): dset = group.create_dataset(child_name, data=json.dumps(t_value)) dset.attrs["mimetype"] = JSON_MIMETYPE else: warnings.warn(f"unserializable attribute found: {child_name} = {t_value}") return group @staticmethod def _check_unit(unit: str): """ Check if the unit is valid, in future this could include recommendations. :param unit: Value to check if it is a value unit. :raises: ValueError is the unit is not ASCII text. """ if unit is not None: # raise UnicodeError if not ascii unit.encode("ascii") def __repr__(self): """ Representation that does not show empty arguments. """ out = f"{self.__class__.__name__}(" for fi in fields(self): if fi.name in self._orso_optionals and getattr(self, fi.name) is None: # ignore empty optional arguments continue out += f"{fi.name}={getattr(self, fi.name)!r}, " out = out[:-2] + ")" return out def _staggered_repr(self): """ Generate a string representation distributed over multiple lines to improve readability. To use in a subclass, the __repr__ method has to be replaced with this one. """ slen = len(self.__class__.__name__) out = f"{self.__class__.__name__}(\n" for fi in fields(self): if fi.name in self._orso_optionals and getattr(self, fi.name) is None: # ignore empty optional arguments continue nlen = len(fi.name) ftxt = repr(getattr(self, fi.name)) ftxt = ftxt.replace("\n", "\n" + " " * (slen + nlen + 2)) out += " " * (slen + 1) + f"{fi.name}={ftxt},\n" out += " " * (slen + 1) + ")" return out class OrsoDumper(yaml.SafeDumper): def represent_data(self, data): if hasattr(data, "yaml_representer"): return data.yaml_representer(self) elif isinstance(data, datetime.datetime): value = data.isoformat("T") return super().represent_scalar("tag:yaml.org,2002:timestamp", value) elif np.isscalar(data) and hasattr(data, "item"): # If data is a numpy scalar, convert to a python object return super().represent_data(data.item()) else: return super().represent_data(data) unit_registry = None @dataclass class ErrorValue(Header): """ Information about errors on a value. """ error_value: float error_type: Optional[Literal["uncertainty", "resolution"]] = None value_is: Optional[Literal["sigma", "FWHM"]] = None distribution: Optional[Literal["gaussian", "triangular", "uniform", "lorentzian"]] = None yaml_representer = Header.yaml_representer_compact @property def sigma(self): """ Return value converted to standard deviation. The conversion factors can be found in common statistics and experimental physics text books or derived manually solving the variance definition integral. (e.g. Dekking, Michel (2005). A modern introduction to probability and statistics : understanding why and how. Springer, London, UK:) Values and some references available on Wikipedia, too. """ if self.value_is == "FWHM": from math import log, sqrt value = self.error_value if self.distribution in ["gaussian", None]: # Solving for the gaussian function = 0.5 yields: return value / (2.0 * sqrt(2.0 * log(2.0))) elif self.distribution == "triangular": # See solution of integral e.g. https://math.stackexchange.com/questions/4271314/ # what-is-the-proof-for-variance-of-triangular-distribution/4273147#4273147 # setting c=0 and a=b=FWHM for the symmetric triangle around 0. return value / sqrt(6.0) elif self.distribution == "uniform": # Variance is just the integral of x² from -0.5*FWHM to 0.5*FWHM => 1/12. return value / sqrt(12.0) elif self.distribution == "lorentzian": raise ValueError("Lorentzian distribution does not have a sigma value") else: raise NotImplementedError(f"Unknown distribution {self.distribution}") else: # Value is already sigma return self.error_value @dataclass class Value(Header): """ A value or list of values with an optional unit. """ magnitude: float unit: Optional[str] = field(default=None, metadata={"description": "SI unit string"}) error: Optional[ErrorValue] = None offset: Optional[float] = field( default=None, metadata={ "description": "The offset applied to a value (e.g. motor) to retrieve the reported (corrected) magnitude" }, ) yaml_representer = Header.yaml_representer_compact def __repr__(self): """ Make representation more readability by removing names of default arguments. """ output = super().__repr__() output = output.replace("magnitude=", "") output = output.replace("unit=", "") return output def as_unit(self, output_unit): """ Returns the value as converted to the given unit. """ if output_unit == self.unit: return self.magnitude global unit_registry if unit_registry is None: import pint unit_registry = pint.UnitRegistry() val = self.magnitude * unit_registry(self.unit) return val.to(output_unit).magnitude @dataclass class ComplexValue(Header): """ A value or list of values with an optional unit. """ real: float imag: Optional[float] = None unit: Optional[str] = field(default=None, metadata={"description": "SI unit string"}) error: Optional[ErrorValue] = None yaml_representer = Header.yaml_representer_compact def __repr__(self): """ Make representation more readability by removing names of default arguments. """ output = super().__repr__() output = output.replace("real=", "") output = output.replace("imag=", "") output = output.replace("unit=", "") return output def as_unit(self, output_unit): """ Returns the complex value as converted to the given unit. """ if self.imag is None: value = self.real + 0j else: value = self.real + 1j * self.imag if output_unit == self.unit: return value global unit_registry if unit_registry is None: import pint unit_registry = pint.UnitRegistry() val = value * unit_registry(self.unit) return val.to(output_unit).magnitude @dataclass class ValueRange(Header): """ A range or list of ranges with mins, maxs, and an optional unit. """ min: float max: float unit: Optional[str] = field(default=None, metadata={"description": "SI unit string"}) individual_magnitudes: Optional[List[float]] = field( default=None, metadata={ "description": "Can list each individual value " "that was present during the experiment, only for information." }, ) offset: Optional[float] = field( default=None, metadata={ "description": "The offset applied to a value (e.g. motor) to retrieve the reported (corrected) min/max" }, ) yaml_representer = Header.yaml_representer_compact def as_unit(self, output_unit): """ Returns a (min, max) tuple of values as converted to the given unit. """ if output_unit == self.unit: return (self.min, self.max) global unit_registry if unit_registry is None: import pint unit_registry = pint.UnitRegistry() vmin = self.min * unit_registry(self.unit) vmax = self.max * unit_registry(self.unit) return (vmin.to(output_unit).magnitude, vmax.to(output_unit).magnitude) @dataclass class ValueVector(Header): """ A vector or list of vectors with an optional unit. For vectors relating to the sample, such as polarisation, the follow definitions are used. :param x: is defined as parallel to the radiation beam, positive going with the beam direction. :param y: is defined from the other two based on the right hand rule. :param z: is defined as normal to the sample surface, positive direction in scattering direction. :param unit: SI unit string. """ x: float y: float z: float unit: Optional[str] = field(default=None, metadata={"description": "SI unit string"}) error: Optional[ErrorValue] = None yaml_representer = Header.yaml_representer_compact def as_unit(self, output_unit): """ Returns a (x, y, z) tuple of values as converted to the given unit. """ if output_unit == self.unit: return (self.x, self.y, self.z) global unit_registry if unit_registry is None: import pint unit_registry = pint.UnitRegistry() vx = self.x * unit_registry(self.unit) vy = self.y * unit_registry(self.unit) vz = self.z * unit_registry(self.unit) return (vx.to(output_unit).magnitude, vy.to(output_unit).magnitude, vz.to(output_unit).magnitude) @dataclass class AlternatingField(Header): """ A physical field with regular variations as AC magnetic field. """ amplitude: Value frequency: Value phase: Optional[Value] = None @dataclass class Person(Header): """ Information about a person, including name, affiliation(s), and contact information. """ name: str affiliation: str contact: Optional[str] = field(default=None, metadata={"description": "Contact (email) address"}) @dataclass class Column(Header): """ Information about a data column. """ name: str unit: Optional[str] = field(default=None, metadata={"description": "SI unit string"}) physical_quantity: Optional[str] = field( default=None, metadata={ "description": "A description of the physical meaning for this column. " "For quantities defined by ORSO in header metadata the same name should be used." "(For example 'wavelength' or 'incident_angle' to indicate a column specifying " "those quantities on a point-by-point basis.)" "For canonical names of physical quantities see https://www.reflectometry.org/file_format/specification." }, ) flag_is: Optional[List[str]] = field( default=None, metadata={"description": "A list of items that a flag-value in this column stands for."} ) yaml_representer = Header.yaml_representer_compact @dataclass class ErrorColumn(Header): """ Information about a data column. """ error_of: str error_type: Optional[Literal["uncertainty", "resolution"]] = None value_is: Optional[Literal["sigma", "FWHM"]] = None distribution: Optional[Literal["gaussian", "triangular", "uniform", "lorentzian"]] = None yaml_representer = Header.yaml_representer_compact @property def name(self): """ A convenience property to allow programs to get a valid name attribute for any column. """ return f"s{self.error_of}" @property def to_sigma(self): """ The multiplicative factor needed to convert a FWHM to sigma. The conversion factors can be found in common statistics and experimental physics text books or derived manually solving the variance definition integral. (e.g. Dekking, Michel (2005). A modern introduction to probability and statistics : understanding why and how. Springer, London, UK:) Values and some references available on Wikipedia, too. """ if self.value_is == "FWHM": from math import log, sqrt if self.distribution in ["gaussian", None]: # Solving for the gaussian function = 0.5 yields: return 1.0 / (2.0 * sqrt(2.0 * log(2.0))) elif self.distribution == "triangular": # See solution of integral e.g. https://math.stackexchange.com/questions/4271314/ # what-is-the-proof-for-variance-of-triangular-distribution/4273147#4273147 # setting c=0 and a=b=FWHM for the symmetric triangle around 0. return 1.0 / sqrt(6.0) elif self.distribution == "uniform": # Variance is just the integral of x² from -0.5*FWHM to 0.5*FWHM => 1/12. return 1.0 / sqrt(12.0) elif self.distribution == "lorentzian": raise ValueError("Lorentzian distribution does not have a sigma value") else: raise NotImplementedError(f"Unknown distribution {self.distribution}") else: # Value is already sigma return 1.0 @dataclass class File(Header): """ A file with file path and a last modified timestamp. """ file: str timestamp: Optional[datetime.datetime] = field( default=None, metadata={ "description": "Last modified timestamp. If it's not specified," " then an attempt will be made to check on the file" " itself" }, ) def __post_init__(self): """ Assigns a timestamp for file creation if not defined. """ Header.__post_init__(self) if self.timestamp is None: fname = pathlib.Path(self.file) if fname.exists(): self.timestamp = datetime.datetime.fromtimestamp(fname.stat().st_mtime) class NotOrsoCompatibleFileError(ValueError): pass def _read_header_data(file: Union[TextIO, str], validate: bool = False) -> Tuple[List[dict], list, str]: """ Reads the header and data contained within an ORSO file, parsing it into json dictionaries and numerical arrays. Parameters ---------- :param file: File to read. :param validate: Validates the file against the ORSO json schema. Requires that the jsonschema package be installed. :return: The tuple contains: - First item is a list of json dicts containing the parsed yaml header. This has to be processed further. - Second item is a Python list containing numpy arrays holding the reflectometry data in the file. It's contained in a list because each of the datasets may have a different number of columns. - Final item is the ORSO version string. """ with _possibly_open_file(file, "r") as fi: header = [] # collection of the numerical arrays data = [] _ds_lines = [] first_dataset = True for i, line in enumerate(fi.readlines()): if not line.startswith("#"): # ignore empty lines if line.strip() != "": _ds_lines.append(line) continue if line.startswith("# data_set") and first_dataset: header.append(line[1:]) first_dataset = False elif line.startswith("# data_set") and not first_dataset: # a new dataset is starting. Complete the previous dataset's # numerical array and start collecting the numbers for this # dataset _d = np.array([np.fromstring(v, dtype=float, sep=" ") for v in _ds_lines]) data.append(_d) _ds_lines = [] # append '---' to signify the start of a new yaml document # Subsequent datasets get parsed into a separate dictionary, # which can be used to synthesise new datasets from the first. header.append("---\n") header.append(line[1:]) else: header.append(line[1:]) # append the last numerical array _d = np.array([np.fromstring(v, dtype=float, sep=" ") for v in _ds_lines]) data.append(_d) yml = "".join(header) # first line of an ORSO file should have the magic string pattern = re.compile( r"^(# ORSO reflectivity data file \| ([0-9]+\.?[0-9]*|\.[0-9]+)" r" standard \| YAML encoding \| https://www\.reflectometry\.org/)$" ) if len(header) < 1 or not pattern.match(header[0].lstrip(" ")): raise NotOrsoCompatibleFileError("First line does not appear to match that of an ORSO file") version = re.findall(r"([0-9]+\.?[0-9]*|\.[0-9]+)+?", header[0])[0] dcts = yaml.safe_load_all(yml) # synthesise json dicts for each dataset from the first dataset, and # updates to the yaml. first_dct = next(dcts) dct_list = [_nested_update(deepcopy(first_dct), dct) for dct in dcts] dct_list.insert(0, first_dct) if validate: # requires jsonschema be installed _validate_header_data(dct_list) return dct_list, data, version def _validate_header_data(dct_list: List[dict]): """ Checks whether a json dictionary corresponds to a valid ORSO header. Obtain these dct_list by loading from _read_header_data first. :param dct_list: Dicts corresponding to parsed yaml headers from the ORT file. :raises ValueError: When the first four columns are not named correctly (i.e. :code:`'Qz'`, :code:`'R'`, :code:`'sR'`, :code:`'sQz'`). :raises ValueError: When the units for the :code:`'Qz'` column is not :code:`'1/angstrom'`. :raises ValueError: When the units for columns :code:`'Qz'` and :code:`'sQz'` are not the same. """ import jsonschema pth = os.path.dirname(__file__) schema_pth = os.path.join(pth, "schema", "refl_header.schema.json") with open(schema_pth, "r") as f: schema = json.load(f) for dct in dct_list: jsonschema.validate(dct, schema) @contextmanager def _possibly_open_file(f: Union[TextIO, str], mode: str = "wb") -> Generator[TextIO, None, None]: """ Context manager for files. :param f: If `f` is a file, then yield the file. If `f` is a str then open the file and yield the newly opened file. On leaving this context manager the file is closed, if it was opened by this context manager (i.e. `f` was a string). :param modes: An optional string that specifies the mode in which the file is opened. :yields: On leaving the context manager the file is closed, if it was opened by this context manager. """ close_file = False if (hasattr(f, "read") and hasattr(f, "write")) or f is None: g = f else: g = open(f, mode) close_file = True yield g if close_file: g.close() def _todict(obj: Any, classkey: Any = None) -> dict: """ Recursively converts an object to a dict representation https://stackoverflow.com/questions/1036409 Licenced under CC BY-SA 4.0 :param obj: Object to convert to dict representation. :param classkey: Key to be assigned to class objects. :return: Dictionary representation of object. """ if isinstance(obj, dict): data = {} for (k, v) in obj.items(): data[k] = _todict(v, classkey) return data elif isinstance(obj, Enum): return obj.value elif hasattr(obj, "_ast"): return _todict(obj._ast()) elif hasattr(obj, "__iter__") and not isinstance(obj, str): return [_todict(v, classkey) for v in obj] elif hasattr(obj, "__dict__"): data = dict( [ (key, _todict(value, classkey)) for key, value in obj.__dict__.items() if not callable(value) and not key.startswith("_") ] ) if classkey is not None and hasattr(obj, "__class__"): data[classkey] = obj.__class__.__name__ return data else: return obj def json_datetime_trap(obj): if isinstance(obj, datetime.datetime): return obj.isoformat("T") return obj def enum_trap(obj): if isinstance(obj, Enum): return obj.value return obj def nexus_value_converter(obj): for converter in (json_datetime_trap, enum_trap): obj = converter(obj) return obj def _nested_update(d: dict, u: dict) -> dict: """ Nested dictionary update. :param d: Dictionary to be updated. :param u: Dictionary where updates should come from. :return: Updated dictionary. """ for k, v in u.items(): if isinstance(d, Mapping): if isinstance(v, Mapping): r = _nested_update(d.get(k, {}), v) d[k] = r else: d[k] = u[k] return d def _dict_diff(old: dict, new: dict) -> dict: """ Recursive find differences between two dictionaries. :param old: Original dictionary. :param new: New dictionary to find differences in. :return: Dictionary containing values present in :py:attr:`new` that are not in :py:attr:`old`. """ out = {} for key, value in new.items(): if key in old: if type(value) is dict: diff = _dict_diff(old[key], value) if diff == {}: continue else: out[key] = diff elif old[key] == value: continue else: out[key] = value else: out[key] = value for key in [ki for ki in old.keys() if ki not in new]: out[key] = None return out ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/fileio/data_source.py0000644000175100001770000001512314566104636020134 0ustar00runnerdocker""" Implementation of the data_source for the ORSO header. """ from dataclasses import field from datetime import datetime from enum import Enum from typing import Dict, List, Optional, Union import yaml from .. import dataclass from .base import AlternatingField, ComplexValue, File, Header, Person, Value, ValueRange, ValueVector from .model_language import SampleModel # typing stuff introduced in python 3.8 try: from typing import Literal except ImportError: from .typing_backport import Literal @dataclass class Experiment(Header): """ A definition of the experiment performed. :param title: Proposal or project title. :param instrument: Reflectometer identifier. :param start_date: Start date for the experiment. :param probe: Radiation probe, either :code:`'neutron'` or :code:`'x-ray'`. :param facility: Facility where the experiment was performed. :param proposalID: Identifier for experiment at a facility. :param doi: Digital object identifier for the experiment, possibly provided by the facility. """ title: str instrument: str start_date: datetime probe: Literal["neutron", "x-ray"] facility: Optional[str] = None proposalID: Optional[str] = None doi: Optional[str] = None @dataclass class Sample(Header): """ A description of the sample measured. :param name: An identified for the individual sample or the subject and state being measured. :param category: Simple sample description, front (beam side) / back, each side should be one of :code:`'solid/liquid'`, :code:`'liquid/solid'`, :code:`'gas/liquid'`, :code:`'liquid/liquid'`, :code:`'solid/gas'`, :code:`'gas/solid'`. :param composition: Notes on the nominal composition of the sample e.g. :code:`Si | SiO2 (20 angstrom) | Fe (200 angstrom) | air (beam side)`. :param description: Further details of the sample, e.g. size. :param size: Sample size in x, y, z direction, where z is parallel to the surface normal and x is along the beam direction (important for footprint correction). :param environment: Name of the sample environment device(s). :param sample_parameters: Dictionary of sample parameters. See Sample.PARAMETER_DEFAULT_KEYS for some common names defined in the specification. :param model: A model using the simple model description (https://www.reflectometry.org/projects/simple_model) """ name: str category: Optional[str] = None composition: Optional[str] = None description: Optional[str] = None size: Optional[ValueVector] = None environment: Optional[List[str]] = None sample_parameters: Optional[ Dict[str, Union[Value, ValueRange, ValueVector, ComplexValue, AlternatingField]] ] = field(default=None, metadata={"description": "Using keys for parameters and Value* objects for values."}) model: Optional[SampleModel] = None PARAMETER_DEFAULT_KEYS = [ "temperature", "magnetic_field", "electric_potential", "electric_current", "electric_ac_field", ] class Polarization(str, Enum): """ Polarization of the beam used for the reflectivity. Neutrons: The first symbol indicates the magnetisation direction of the incident beam, the second symbol indicates the direction of the scattered beam. If either polarization or analysis are not employed the symbol is replaced by "o". X-rays: Uses the conventional names pi, sigma, left and right. In experiments with polarization analysis the incident and outgoing polarizations are separated with an underscore "_". """ unpolarized = "unpolarized" # half polarized states po = "po" mo = "mo" op = "op" om = "om" # full polarization analysis mm = "mm" mp = "mp" pm = "pm" pp = "pp" # x-ray polarizations pi = "pi" # in scattering plane sigma = "sigma" # perpendicular to scattering plane left = "left" # circular left right = "right" # circular right pi_pi = "pi_pi" sigma_sigma = "sigma_sigma" pi_sigma = "pi_sigma" sigma_pi = "sigma_pi" def yaml_representer(self, dumper: yaml.Dumper): output = self.value return dumper.represent_str(output) @dataclass class InstrumentSettings(Header): """ Settings associated with the instrumentation. :param incident_angle: Angle (range) of incidence. :param wavelength: Neutron/x-ray wavelength (range). :param polarization: Radiation polarization as one of :code:`'unpolarized'`, :code:`'p'`, :code:`'m'`, :code:`'pp'`, :code:`'pm'`, :code:`'mp'`, :code:`'mm'`, or a :py:class:`orsopy.fileio.base.ValueVector`. :param configuration: Description of the instreument configuration (full polarized/liquid surface/etc). """ incident_angle: Union[Value, ValueRange] wavelength: Union[Value, ValueRange] polarization: Union[Polarization, ValueVector] = field( default=Polarization.unpolarized, metadata={ "description": "Polarization described as unpolarized/ po/ mo / op / om / pp / pm / mp / mm / vector" }, ) configuration: Optional[str] = field( default=None, metadata={"description": "half / full polarized | liquid_surface | etc"} ) __repr__ = Header._staggered_repr @dataclass class Measurement(Header): """ The measurement elements for the header. :param instrument_settings: Instrumentation details. :param data_files: Raw data files produced in the measurement. :param additional_files: Raw reference files used in the reduction. :param scheme: Measurement scheme (one of :code:`'angle-dispersive'`, :code:`'energy-dispersive'`/:code:`'angle- and energy-dispersive'`). """ instrument_settings: InstrumentSettings data_files: List[Union[File, str]] additional_files: Optional[List[Union[File, str]]] = None scheme: Optional[Literal["angle- and energy-dispersive", "angle-dispersive", "energy-dispersive"]] = None __repr__ = Header._staggered_repr @dataclass class DataSource(Header): """ The data_source object definition. :param owner: This refers to the actual owner of the data set, i.e. the main proposer or the person doing the measurement on a lab reflectometer. :param experiment: Details of the experimental. :param sample: Sample information. :param measurement: Measurement specifics. """ owner: Person experiment: Experiment sample: Sample measurement: Measurement _orso_optionals = [] __repr__ = Header._staggered_repr ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/fileio/model_language.py0000644000175100001770000004305314566104636020611 0ustar00runnerdocker""" Implementation of the simplified model language for the ORSO header. It includes parsing of models from header or different input information and resolving the model to a simple list of slabs. """ import warnings from dataclasses import field from typing import Any, Dict, List, Optional, Union from .. import dataclass from ..utils.chemical_formula import Formula from ..utils.density_resolver import DensityResolver from .base import ComplexValue, Header, Value DENSITY_RESOLVERS: List[DensityResolver] = [] def find_idx(string, start, value): res = string[start:].find(value) if res >= 0: next_idx = start + res else: next_idx = len(string) return next_idx @dataclass class ModelParameters(Header): roughness: Value = field(default_factory=lambda: Value(0.3, "nm")) length_unit: str = "nm" mass_density_unit: str = "g/cm^3" number_density_unit: str = "1/nm^3" sld_unit: str = "1/angstrom^2" magnetic_moment_unit: str = "muB" @dataclass class Material(Header): formula: Optional[str] = None mass_density: Optional[Union[float, Value]] = None number_density: Optional[Union[float, Value]] = None sld: Optional[Union[float, ComplexValue, Value]] = None magnetic_moment: Optional[Union[float, Value]] = None relative_density: Optional[float] = None original_name = None def __post_init__(self): super().__post_init__() def resolve_defaults(self, defaults: ModelParameters): if self.formula is None and self.sld is None: if self.original_name is None: raise ValueError("Material has to either define sld or formula") else: self.formula = self.original_name if self.mass_density is not None: if isinstance(self.mass_density, Value) and self.mass_density.unit is None: self.mass_density.unit = defaults.mass_density_unit elif not isinstance(self.mass_density, Value): self.mass_density = Value(self.mass_density, unit=defaults.mass_density_unit) if self.number_density is not None: if isinstance(self.number_density, Value) and self.number_density.unit is None: self.number_density.unit = defaults.number_density_unit elif not isinstance(self.number_density, Value): self.number_density = Value(self.number_density, unit=defaults.number_density_unit) if self.sld is not None: if isinstance(self.sld, (Value, ComplexValue)) and self.sld.unit is None: self.sld.unit = defaults.sld_unit elif not isinstance(self.sld, (Value, ComplexValue)): self.sld = Value(self.sld, unit=defaults.sld_unit) if self.magnetic_moment is not None: if isinstance(self.magnetic_moment, Value) and self.magnetic_moment.unit is None: self.magnetic_moment.unit = defaults.magnetic_moment_unit elif not isinstance(self.magnetic_moment, Value): self.magnetic_moment = Value(self.magnetic_moment, unit=defaults.magnetic_moment_unit) def generate_density(self): if self.sld is not None or self.mass_density is not None or self.number_density is not None: # this material already contains density information return if len(DENSITY_RESOLVERS) == 0: from ..utils.resolver_slddb import ResolverSLDDB DENSITY_RESOLVERS.append(ResolverSLDDB()) if self.formula in CACHED_MATERIALS: self.number_density = CACHED_MATERIALS[self.formula][0] self.comment = CACHED_MATERIALS[self.formula][1] return formula = Formula(self.formula) # first search for formula itself for ri in DENSITY_RESOLVERS: try: dens = ri.resolve_formula(formula) except ValueError: pass else: self.number_density = Value(magnitude=dens, unit="1/nm^3") self.comment = ri.comment CACHED_MATERIALS[self.formula] = (self.number_density, ri.comment) return # mix elemental density to approximate alloys for ri in DENSITY_RESOLVERS: try: dens = ri.resolve_elemental(formula) except ValueError: pass else: self.number_density = Value(magnitude=dens, unit="1/nm^3") self.comment = ri.comment CACHED_MATERIALS[self.formula] = (self.number_density, ri.comment) return self.number_density = Value(magnitude=0.0, unit="1/nm^3") self.comment = "could not locate density information for material" def get_sld(self, xray_energy=None) -> complex: if self.relative_density is None: rel = 1.0 else: rel = self.relative_density if self.sld is not None: return rel * self.sld.as_unit("1/angstrom^2") + 0j from orsopy.slddb.material import Material, get_element formula = Formula(self.formula) if self.mass_density is not None: material = Material( [(get_element(element), amount) for element, amount in formula], dens=self.mass_density.as_unit("g/cm^3"), ) if xray_energy is None: return rel * material.rho_n else: return rel * material.rho_of_E(xray_energy) elif self.number_density is not None: material = Material( [(get_element(element), amount) for element, amount in formula], fu_dens=self.number_density.as_unit("1/angstrom^3"), ) if xray_energy is None: return rel * material.rho_n else: return rel * material.rho_of_E(xray_energy) else: return 0.0j @dataclass class Composit(Header): composition: Dict[str, float] original_name = None def resolve_names(self, resolvable_items): self._composition_materials = {} for key, value in self.composition.items(): if key in resolvable_items: material = resolvable_items[key] elif key in SPECIAL_MATERIALS: material = SPECIAL_MATERIALS[key] else: material = Material(formula=key) self._composition_materials[key] = material def resolve_defaults(self, defaults: ModelParameters): for mat in self._composition_materials.values(): mat.resolve_defaults(defaults) def generate_density(self): """ Create a material based on the composition attribute. """ sld = 0.0 for key, value in self.composition.items(): mi = self._composition_materials[key] mi.generate_density() sldi = mi.get_sld() sld += value * sldi mix_str = ";".join([f"{value}x{key}" for key, value in self.composition.items()]) self.material = Material( sld=ComplexValue(real=sld.real, imag=sld.imag, unit="1/angstrom^2"), comment=f"composition material: {mix_str}", ) def get_sld(self, xray_energy=None): return self.material.get_sld(xray_energy=xray_energy) SPECIAL_MATERIALS = { "vacuum": Material(sld=ComplexValue(real=0.0, imag=0.0, unit="1/angstrom^2")), "air": Material(formula="N8O2", mass_density=Value(1.225, unit="kg/m^3")), "water": Material(formula="H2O", mass_density=Value(1.0, unit="g/cm^3")), } CACHED_MATERIALS = {} @dataclass class Layer(Header): thickness: Optional[Union[float, Value]] = None roughness: Optional[Union[float, Value]] = None material: Optional[Union[Material, Composit, str]] = None composition: Optional[Dict[str, float]] = None original_name = None def __post_init__(self): super().__post_init__() def resolve_names(self, resolvable_items): if self.material is None and self.composition is None and self.original_name is None: raise ValueError("Layer has to either define material or composition") if self.material is not None: if isinstance(self.material, Material): pass elif isinstance(self.material, Composit): self.material.resolve_names(resolvable_items) elif self.material in resolvable_items: possible_material = resolvable_items[self.material] if isinstance(possible_material, Layer): # There was another layer that used a formula as name # fall back to formula from material name. self.material = Material(formula=self.material) else: self.material = possible_material elif self.material in SPECIAL_MATERIALS: self.material = SPECIAL_MATERIALS[self.material] else: self.material = Material(formula=self.material) elif self.composition: self._composition_materials = {} for key, value in self.composition.items(): if key in resolvable_items: material = resolvable_items[key] elif key in SPECIAL_MATERIALS: material = SPECIAL_MATERIALS[key] else: material = Material(formula=key) self._composition_materials[key] = material else: self.material = Material(formula=self.original_name) def resolve_defaults(self, defaults: ModelParameters): if self.roughness is None: self.roughness = defaults.roughness elif not isinstance(self.roughness, Value): self.roughness = Value(self.roughness, unit=defaults.length_unit) elif self.roughness.unit is None: self.roughness.unit = defaults.length_unit if self.thickness is None: self.thickness = Value(0.0, unit=defaults.length_unit) elif not isinstance(self.thickness, Value): self.thickness = Value(self.thickness, unit=defaults.length_unit) elif self.thickness.unit is None: self.thickness.unit = defaults.length_unit if self.material is not None: self.material.resolve_defaults(defaults) else: for mat in self._composition_materials.values(): mat.resolve_defaults(defaults) def generate_material(self): """ Create a material based on the composition attribute. """ sld = 0.0 for key, value in self.composition.items(): mi = self._composition_materials[key] mi.generate_density() sldi = mi.get_sld() sld += value * sldi mix_str = ";".join([f"{value}x{key}" for key, value in self.composition.items()]) self.material = Material( sld=ComplexValue(real=sld.real, imag=sld.imag, unit="1/angstrom^2"), comment=f"composition material: {mix_str}", ) @dataclass class SubStack(Header): repetitions: int = 1 stack: Optional[str] = None sequence: Optional[List[Layer]] = None represents: Optional[str] = None arguments: Optional[List[Any]] = None keywords: Optional[Dict[str, Any]] = None original_name = None def resolve_names(self, resolvable_items): if self.stack is None and self.sequence is None: raise ValueError("SubStack has to either define stack or sequence") if self.sequence is None: stack = self.stack output = [] idx = 0 while idx < len(stack): next_idx = find_idx(stack, idx, "|") if "(" in stack[idx:next_idx]: close_idx = find_idx(stack, idx, ")") next_idx = find_idx(stack, close_idx, "|") rep, sub_stack = stack[idx:close_idx].split("(", 1) rep = int(rep) obj = SubStack(repetitions=rep, stack=sub_stack.strip()) else: items = stack[idx:next_idx].strip().rsplit(None, 1) item = items[0].strip() if len(items) == 2: thickness = float(items[1]) else: thickness = 0.0 if item in resolvable_items: obj = resolvable_items[item] if isinstance(obj, Material) or isinstance(obj, Composit): obj = Layer(material=obj, thickness=thickness) elif getattr(obj, "thickness", "ignore") is None: obj.thickness = thickness else: obj = Layer(material=item, thickness=thickness) obj.original_name = item if hasattr(obj, "resolve_names"): obj.resolve_names(resolvable_items) output.append(obj) idx = next_idx + 1 self.sequence = output else: for li in self.sequence: li.resolve_names(resolvable_items) def resolve_defaults(self, defaults: ModelParameters): for li in self.sequence: if hasattr(li, "resolve_defaults"): li.resolve_defaults(defaults) def resolve_to_layers(self): layers = list(self.sequence) added = 0 for i in range(len(layers)): if isinstance(layers[i + added], Layer): if layers[i + added].material is None: layers[i + added].generate_material() layers[i + added].material.generate_density() else: obj = layers.pop(i + added) sub_layers = obj.resolve_to_layers() layers = layers[: i + added] + sub_layers + layers[i + added :] added += len(sub_layers) - 1 return layers * self.repetitions @dataclass class SampleModel(Header): stack: str origin: Optional[str] = None sub_stacks: Optional[Dict[str, SubStack]] = None layers: Optional[Dict[str, Layer]] = None materials: Optional[Dict[str, Material]] = None composits: Optional[Dict[str, Composit]] = None globals: Optional[ModelParameters] = None reference: Optional[str] = None def __post_init__(self): super().__post_init__() names = [] for di in [self.sub_stacks, self.layers, self.materials, self.composits]: if di is None: continue for ni in di.keys(): if ni in names: warnings.warn(f'Duplicate name "{ni}" in SampleModel definition') names.append(ni) @property def resolvable_items(self): output = {} if self.sub_stacks: for key, ssi in self.sub_stacks.items(): ssi.original_name = key output.update(self.sub_stacks) if self.layers: for key, li in self.layers.items(): li.original_name = key output.update(self.layers) if self.materials: for key, mi in self.materials.items(): mi.original_name = key output.update(self.materials) if self.composits: for key, ci in self.composits.items(): ci.original_name = key output.update(self.composits) return output def resolve_stack(self): if self.globals is None: defaults = ModelParameters() else: defaults = self.globals stack = self.stack ri = self.resolvable_items output = [] idx = 0 while idx < len(stack): next_idx = find_idx(stack, idx, "|") if "(" in stack[idx:next_idx]: close_idx = find_idx(stack, idx, ")") next_idx = find_idx(stack, close_idx, "|") rep, sub_stack = stack[idx:close_idx].split("(", 1) rep = int(rep) obj = SubStack(repetitions=rep, stack=sub_stack.strip()) else: items = stack[idx:next_idx].strip().rsplit(None, 1) item = items[0].strip() if len(items) == 2: thickness = float(items[1]) else: thickness = 0.0 if item in ri: obj = ri[item] if isinstance(obj, Material) or isinstance(obj, Composit): obj = Layer(material=obj, thickness=thickness) elif getattr(obj, "thickness", "ignore") is None: obj.thickness = thickness else: obj = Layer(material=item, thickness=thickness) obj.original_name = item if hasattr(obj, "resolve_names"): obj.resolve_names(ri) if hasattr(obj, "resolve_defaults"): obj.resolve_defaults(defaults) output.append(obj) idx = next_idx + 1 return output def resolve_to_layers(self): layers = self.resolve_stack() added = 0 for i in range(len(layers)): if isinstance(layers[i + added], Layer): if layers[i + added].material is None: layers[i + added].generate_material() layers[i + added].material.generate_density() else: obj = layers.pop(i + added) sub_layers = obj.resolve_to_layers() layers = layers[: i + added] + sub_layers + layers[i + added :] added += len(sub_layers) - 1 return layers ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/fileio/orso.py0000644000175100001770000003220614566104636016626 0ustar00runnerdocker""" Implementation of the top level class for the ORSO header. """ from typing import BinaryIO, List, Optional, Sequence, TextIO, Union import numpy as np import yaml from .. import dataclass from .base import (JSON_MIMETYPE, Column, ErrorColumn, Header, OrsoDumper, _dict_diff, _nested_update, _possibly_open_file, _read_header_data) from .data_source import DataSource from .reduction import Reduction ORSO_VERSION = "1.1" ORSO_DESIGNATE = ( f"# ORSO reflectivity data file | {ORSO_VERSION} standard " "| YAML encoding | https://www.reflectometry.org/" ) @dataclass class Orso(Header): """ The Orso object collects the necessary metadata. :param data_source: Information about the origin and ownership of the raw data. :param reduction: Details of the data reduction that has been performed. The content of this section should contain enough information to rerun the reduction. :param columns: Information about the columns of data that will be contained in the file. :param data_set: An identifier for the data set, i.e. if there is more than one data set in the object. """ data_source: DataSource reduction: Reduction columns: List[Union[Column, ErrorColumn]] data_set: Optional[Union[int, str]] = None __repr__ = Header._staggered_repr def __init__( self, data_source: DataSource, reduction: Reduction, columns: List[Union[Column, ErrorColumn]], data_set: Optional[Union[int, str]] = None, **user_data, ): self.data_source = data_source self.reduction = reduction self.columns = columns self.data_set = data_set self.__post_init__() # additional keywords used to add fields to the file header for key, value in user_data.items(): setattr(self, key, value) @classmethod def empty(cls) -> "Orso": """ Create an empty instance of the ORSO header with all non-optional attributes as :code:`None`. :return: Empty Orso class, within minimum required columns """ res = super(Orso, cls).empty() res.columns = [Column("Qz", "1/angstrom"), Column("R")] return res def column_header(self) -> str: """ An information string that explains what each of the columns in a dataset corresponds to. :return: Explanatory string. """ out = "# " for ci in self.columns: if isinstance(ci, Column): if ci.unit is None: out += f"{ci.name:<23}" else: out += f"{f'{ci.name} ({ci.unit})':<23}" else: out += f"s{ci.error_of:<22}" if ci is self.columns[0]: # strip two characters from first column to align out = out[:-4] return out[:-1] def from_difference(self, other_dict: dict) -> "Orso": """ Constructs another :py:class:`Orso` instance from self, and a dict containing updated header information. :param other_dict: Contains updated header information. :return: A new :py:class:`Orso` object constructed from self, and the updated header information. """ # recreate info from difference dictionary output = self.to_dict() output = _nested_update(output, other_dict) return Orso(**output) def to_difference(self, other: "Orso") -> dict: """ A dictionary containing the difference in header information between two :py:class:`Orso` objects. :param other: Other header to diff with. :return: Dictionary of the header information difference. """ # return a dictionary of differences to other object my_dict = self.to_dict() other_dict = other.to_dict() out_dict = _dict_diff(my_dict, other_dict) return out_dict def to_dict(self): """ Adds the user data to the returned dictionary. """ out = super().to_dict() # put columns at the end of the dictionary cols = out.pop("columns") out["columns"] = cols return out def _to_object_dict(self): out = super()._to_object_dict() # put columns at the end of the dictionary cols = out.pop("columns") out["columns"] = cols return out @dataclass class OrsoDataset: """ :param info: The header information for the reflectivity measurement :param data: The numerical data associated with the reflectivity measurement. The data has shape :code:`(npnts, ncols)`. :raises ValueError: When :code:`ncols != len(self.info.columns)`. """ info: Orso data: Union[np.ndarray, Sequence[np.ndarray], Sequence[Sequence]] def __post_init__(self): if self.data.shape[1] != len(self.info.columns): raise ValueError("Data has to have the same number of columns as header") @classmethod def from_dict(self, data_dict): # TODO: verify that no additional treatment of data_dict is needed return OrsoDataset(**data_dict) def header(self) -> str: """ The header string for the ORSO file. :return: Header string. """ out = self.info.to_yaml() out += self.info.column_header() return out def diff_header(self, other: "OrsoDataset") -> str: """ Return a header string that only contains changes to other :py:class:`OrsoDataset` ensure that data_set is the first entry. :param other: Other :py:class:`OrsoDataset` to compare against. :return: Header string with only changes. """ out_dict = {"data_set": None} _diff = self.info.to_difference(other.info) out_dict.update(_diff) out_dict["data_set"] = other.info.data_set out = yaml.dump(out_dict, Dumper=OrsoDumper, sort_keys=False) out += self.info.column_header() return out def save(self, fname: Union[TextIO, str]): """ Save the :py:class:`OrsoDataset`. :param fname: The file name to save to. """ return save_orso([self], fname) def __eq__(self, other: "OrsoDataset"): return self.info == other.info and (self.data == other.data).all() def save_orso( datasets: List[OrsoDataset], fname: Union[TextIO, str], comment: Optional[str] = None, data_separator: str = "" ) -> None: """ Saves an ORSO file. Each of the datasets must have a unique :py:attr:`OrsoDataset.info.data_set` attribute. If that attribute is not set, it is given an integer value corresponding to it's position in the list. :param datasets: List of OrsoDataset to save into the Orso file. :param fname: The file name to save to. :param comment: Comment to write at the top of Orso file. :param data_separator: Optional string of newline characters to separate multiple datasets. :raises ValueError: If the :py:attr:`OrsoDataset.info.data_set` values are not unique. """ # check for valid separator characters if data_separator != "" and not data_separator.isspace(): raise ValueError("data_separator can only contain new lines and spaces") for idx, dataset in enumerate(datasets): info = dataset.info data_set = info.data_set if data_set is None or (isinstance(data_set, str) and len(data_set) == 0): # it's not set, or is zero length string info.data_set = idx dsets = [dataset.info.data_set for dataset in datasets] if len(set(dsets)) != len(dsets): raise ValueError("All `OrsoDataset.info.data_set` values must be unique") with _possibly_open_file(fname, "w") as f: header = f"{ORSO_DESIGNATE}\n" if comment is not None: header += f"# {comment}\n" ds1 = datasets[0] header += ds1.header() np.savetxt(f, ds1.data, header=header, fmt="%-22.16e") for dsi in datasets[1:]: # write an optional spacer string between dataset e.g. \n f.write(data_separator) hi = ds1.diff_header(dsi) np.savetxt(f, dsi.data, header=hi, fmt="%-22.16e") def load_orso(fname: Union[TextIO, str]) -> List[OrsoDataset]: """ :param fname: The Orso file to load. :return: :py:class:`OrsoDataset` objects for each dataset contained within the ORT file. """ dct_list, datas, version = _read_header_data(fname) ods = [] for dct, data in zip(dct_list, datas): o = Orso.from_dict(dct) od = OrsoDataset(o, data) ods.append(od) return ods def _from_nexus_group(group): if group.attrs.get("sequence", None) is not None: sort_list = [[v.attrs["sequence_index"], v] for v in group.values()] return [_get_nexus_item(v) for _, v in sorted(sort_list)] else: dct = dict() for name, value in group.items(): if value.attrs.get("NX_class", None) == "NXdata": # remove NXdata folder, which exists only for NeXus plotting continue dct[name] = _get_nexus_item(value) ORSO_class = group.attrs.get("ORSO_class", None) if ORSO_class is not None: if ORSO_class == "OrsoDataset": # TODO: remove swapaxes if order of data is changed (PR #107) # reorder columns so column index is second: dct["data"] = np.asarray(dct["data"]).swapaxes(0, 1) cls = OrsoDataset else: cls = Header._subclass_dict_[ORSO_class] return cls.from_dict(dct) else: return dct def _get_nexus_item(value): import json import h5py if isinstance(value, h5py.Group): return _from_nexus_group(value) elif isinstance(value, h5py.Dataset): v = value[()] if isinstance(v, h5py.Empty): return None elif value.attrs.get("mimetype", None) == JSON_MIMETYPE: return json.loads(v) elif hasattr(v, "decode"): # it is a bytes object, should be string return v.decode() else: return v def load_nexus(fname: Union[str, BinaryIO]) -> List[OrsoDataset]: import h5py f = h5py.File(fname, "r") # Use '/' because order is not tracked on the File object, but is on the '/' group! root = f["/"] return [_from_nexus_group(g) for g in root.values() if g.attrs.get("ORSO_class", None) == "OrsoDataset"] def save_nexus(datasets: List[OrsoDataset], fname: Union[str, BinaryIO], comment: Optional[str] = None) -> BinaryIO: import h5py h5py.get_config().track_order = True for idx, dataset in enumerate(datasets): info = dataset.info data_set = info.data_set if data_set is None or (isinstance(data_set, str) and len(data_set) == 0): # it's not set, or is zero length string info.data_set = idx dsets = [dataset.info.data_set for dataset in datasets] if len(set(dsets)) != len(dsets): raise ValueError("All `OrsoDataset.info.data_set` values must be unique") with h5py.File(fname, mode="w") as f: f.attrs["NX_class"] = "NXroot" if comment is not None: f.attrs["comment"] = comment for dsi in datasets: info = dsi.info entry = f.create_group(str(info.data_set)) entry.attrs["ORSO_class"] = "OrsoDataset" entry.attrs["ORSO_VERSION"] = ORSO_VERSION entry.attrs["NX_class"] = "NXentry" entry.attrs["default"] = "plottable_data" info.to_nexus(root=entry, name="info") data_group = entry.create_group("data") data_group.attrs["sequence"] = 1 plottable_data_group = entry.create_group("plottable_data", track_order=True) plottable_data_group.attrs["NX_class"] = "NXdata" plottable_data_group.attrs["sequence"] = 1 plottable_data_group.attrs["axes"] = [info.columns[0].name] plottable_data_group.attrs["signal"] = info.columns[1].name plottable_data_group.attrs[f"{info.columns[0].name}_indices"] = [0] for column_index, column in enumerate(info.columns): # assume that dataset.data has dimension == ncolumns along first dimension # (note that this is not how data would be loaded from e.g. load_orso, which is row-first) col_data = data_group.create_dataset(column.name, data=dsi.data[:, column_index]) col_data.attrs["sequence_index"] = column_index col_data.attrs["target"] = col_data.name physical_quantity = getattr(column, "physical_quantity", None) if physical_quantity is not None: col_data.attrs["physical_quantity"] = physical_quantity if isinstance(column, ErrorColumn): nexus_colname = column.error_of + "_errors" else: nexus_colname = column.name if column.unit is not None: col_data.attrs["units"] = column.unit plottable_data_group[nexus_colname] = col_data ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/fileio/reduction.py0000644000175100001770000000351014566104636017634 0ustar00runnerdocker""" The reduction elements for the ORSO header """ import datetime from dataclasses import field from typing import List, Optional, Union from .. import dataclass from .base import Header, Person @dataclass class Software(Header): """ Software description. :param name: Software name. :param version: Version identified for the software. :param platform: Operating system. """ name: str version: Optional[str] = None platform: Optional[str] = None yaml_representer = Header.yaml_representer_compact @dataclass class Reduction(Header): """ A description of the reduction that has been performed. :param software: Software used for reduction. :param timestamp: Datetime of reduced file creation. :param creator: The person or routine who created the reduced file. :param corrections: A list of the corrections that have been performed. :param computer: Name of the reduction machine. :param call: Command line call or similar. :param script: Path to reduction script or notebook. :param binary: Path to full reduction information file. """ software: Software timestamp: Optional[datetime.datetime] = field( default=None, metadata={"description": "Timestamp string, formatted as ISO 8601 datetime"} ) creator: Optional[Person] = None corrections: Optional[List[str]] = None computer: Optional[str] = field(default=None, metadata={"description": "Computer used for reduction"}) call: Optional[str] = field(default=None, metadata={"description": "The command line call used"}) script: Optional[str] = field(default=None, metadata={"description": "Path to reduction script or notebook"}) binary: Optional[str] = field(default=None, metadata={"description": "Path to full information file"}) __repr__ = Header._staggered_repr ././@PaxHeader0000000000000000000000000000003400000000000010212 xustar0028 mtime=1708689843.3568463 orsopy-1.2.0/orsopy/fileio/schema/0000755000175100001770000000000014566104663016527 5ustar00runnerdocker././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/fileio/schema/refl_header.schema.json0000644000175100001770000007150514566104636023131 0ustar00runnerdocker{ "$schema": "http://json-schema.org/draft-07/schema#", "$id": "https://raw.githubusercontent.com/reflectivity/orsopy/v1.2.0/orsopy/fileio/schema/refl_header.schema.json", "title": "Orso", "type": "object", "properties": { "data_source": { "anyOf": [ { "$ref": "#/definitions/DataSource" } ] }, "reduction": { "anyOf": [ { "$ref": "#/definitions/Reduction" } ] }, "columns": { "items": [ { "$ref": "#/definitions/Qz_column" }, { "$ref": "#/definitions/R_column" }, { "$ref": "#/definitions/sR_column" }, { "$ref": "#/definitions/sQz_column" } ], "type": [ "array", "null" ], "additionalItems": { "$ref": "#/definitions/Column" } }, "data_set": { "anyOf": [ { "type": "integer" }, { "type": "string" }, { "type": "null" } ] }, "comment": { "type": [ "string", "null" ] } }, "required": [ "data_source", "reduction", "columns" ], "definitions": { "Person": { "title": "Person", "type": "object", "properties": { "name": { "type": [ "string", "null" ] }, "affiliation": { "type": [ "string", "null" ] }, "contact": { "description": "Contact (email) address", "type": [ "string", "null" ] }, "comment": { "type": [ "string", "null" ] } }, "required": [ "name", "affiliation" ] }, "Experiment": { "title": "Experiment", "type": "object", "properties": { "title": { "type": [ "string", "null" ] }, "instrument": { "type": [ "string", "null" ] }, "start_date": { "format": "date-time", "type": [ "string", "null" ] }, "probe": { "enum": [ "neutron", "x-ray", null ], "type": [ "string", "null" ] }, "facility": { "type": [ "string", "null" ] }, "proposalID": { "type": [ "string", "null" ] }, "doi": { "type": [ "string", "null" ] }, "comment": { "type": [ "string", "null" ] } }, "required": [ "title", "instrument", "start_date", "probe" ] }, "ErrorValue": { "title": "ErrorValue", "type": "object", "properties": { "error_value": { "type": [ "number", "null" ] }, "error_type": { "enum": [ "uncertainty", "resolution", null ], "type": [ "string", "null" ] }, "value_is": { "enum": [ "sigma", "FWHM", null ], "type": [ "string", "null" ] }, "distribution": { "enum": [ "gaussian", "triangular", "uniform", "lorentzian", null ], "type": [ "string", "null" ] }, "comment": { "type": [ "string", "null" ] } }, "required": [ "error_value" ] }, "ValueVector": { "title": "ValueVector", "type": "object", "properties": { "x": { "type": [ "number", "null" ] }, "y": { "type": [ "number", "null" ] }, "z": { "type": [ "number", "null" ] }, "unit": { "description": "SI unit string", "type": [ "string", "null" ] }, "error": { "anyOf": [ { "$ref": "#/definitions/ErrorValue" } ] }, "comment": { "type": [ "string", "null" ] } }, "required": [ "x", "y", "z" ] }, "Value": { "title": "Value", "type": "object", "properties": { "magnitude": { "type": [ "number", "null" ] }, "unit": { "description": "SI unit string", "type": [ "string", "null" ] }, "error": { "anyOf": [ { "$ref": "#/definitions/ErrorValue" } ] }, "offset": { "description": "The offset applied to a value (e.g. motor) to retrieve the reported (corrected) magnitude", "type": [ "number", "null" ] }, "comment": { "type": [ "string", "null" ] } }, "required": [ "magnitude" ] }, "ValueRange": { "title": "ValueRange", "type": "object", "properties": { "min": { "type": [ "number", "null" ] }, "max": { "type": [ "number", "null" ] }, "unit": { "description": "SI unit string", "type": [ "string", "null" ] }, "individual_magnitudes": { "description": "Can list each individual value that was present during the experiment, only for information.", "items": { "type": "number" }, "type": [ "array", "null" ] }, "offset": { "description": "The offset applied to a value (e.g. motor) to retrieve the reported (corrected) min/max", "type": [ "number", "null" ] }, "comment": { "type": [ "string", "null" ] } }, "required": [ "min", "max" ] }, "ComplexValue": { "title": "ComplexValue", "type": "object", "properties": { "real": { "type": [ "number", "null" ] }, "imag": { "type": [ "number", "null" ] }, "unit": { "description": "SI unit string", "type": [ "string", "null" ] }, "error": { "anyOf": [ { "$ref": "#/definitions/ErrorValue" } ] }, "comment": { "type": [ "string", "null" ] } }, "required": [ "real" ] }, "AlternatingField": { "title": "AlternatingField", "type": "object", "properties": { "amplitude": { "anyOf": [ { "$ref": "#/definitions/Value" } ] }, "frequency": { "anyOf": [ { "$ref": "#/definitions/Value" } ] }, "phase": { "anyOf": [ { "$ref": "#/definitions/Value" } ] }, "comment": { "type": [ "string", "null" ] } }, "required": [ "amplitude", "frequency" ] }, "Material": { "title": "Material", "type": "object", "properties": { "formula": { "type": [ "string", "null" ] }, "mass_density": { "anyOf": [ { "type": "number" }, { "$ref": "#/definitions/Value" }, { "type": "null" } ] }, "number_density": { "anyOf": [ { "type": "number" }, { "$ref": "#/definitions/Value" }, { "type": "null" } ] }, "sld": { "anyOf": [ { "type": "number" }, { "$ref": "#/definitions/ComplexValue" }, { "$ref": "#/definitions/Value" }, { "type": "null" } ] }, "magnetic_moment": { "anyOf": [ { "type": "number" }, { "$ref": "#/definitions/Value" }, { "type": "null" } ] }, "relative_density": { "type": [ "number", "null" ] }, "comment": { "type": [ "string", "null" ] } } }, "Composit": { "title": "Composit", "type": "object", "properties": { "composition": { "additionalProperties": { "type": "number" }, "type": [ "object", "null" ] }, "comment": { "type": [ "string", "null" ] } }, "required": [ "composition" ] }, "Layer": { "title": "Layer", "type": "object", "properties": { "thickness": { "anyOf": [ { "type": "number" }, { "$ref": "#/definitions/Value" }, { "type": "null" } ] }, "roughness": { "anyOf": [ { "type": "number" }, { "$ref": "#/definitions/Value" }, { "type": "null" } ] }, "material": { "anyOf": [ { "$ref": "#/definitions/Material" }, { "$ref": "#/definitions/Composit" }, { "type": "string" }, { "type": "null" } ] }, "composition": { "additionalProperties": { "type": "number" }, "type": [ "object", "null" ] }, "comment": { "type": [ "string", "null" ] } } }, "SubStack": { "title": "SubStack", "type": "object", "properties": { "repetitions": { "default": 1, "type": [ "integer", "null" ] }, "stack": { "type": [ "string", "null" ] }, "sequence": { "items": { "$ref": "#/definitions/Layer" }, "type": [ "array", "null" ] }, "represents": { "type": [ "string", "null" ] }, "arguments": { "items": {}, "type": [ "array", "null" ] }, "keywords": { "type": [ "object", "null" ] }, "comment": { "type": [ "string", "null" ] } } }, "ModelParameters": { "title": "ModelParameters", "type": "object", "properties": { "roughness": { "anyOf": [ { "$ref": "#/definitions/Value" } ] }, "length_unit": { "default": "nm", "type": [ "string", "null" ] }, "mass_density_unit": { "default": "g/cm^3", "type": [ "string", "null" ] }, "number_density_unit": { "default": "1/nm^3", "type": [ "string", "null" ] }, "sld_unit": { "default": "1/angstrom^2", "type": [ "string", "null" ] }, "magnetic_moment_unit": { "default": "muB", "type": [ "string", "null" ] }, "comment": { "type": [ "string", "null" ] } } }, "SampleModel": { "title": "SampleModel", "type": "object", "properties": { "stack": { "type": [ "string", "null" ] }, "origin": { "type": [ "string", "null" ] }, "sub_stacks": { "additionalProperties": { "$ref": "#/definitions/SubStack" }, "type": [ "object", "null" ] }, "layers": { "additionalProperties": { "$ref": "#/definitions/Layer" }, "type": [ "object", "null" ] }, "materials": { "additionalProperties": { "$ref": "#/definitions/Material" }, "type": [ "object", "null" ] }, "composits": { "additionalProperties": { "$ref": "#/definitions/Composit" }, "type": [ "object", "null" ] }, "globals": { "anyOf": [ { "$ref": "#/definitions/ModelParameters" } ] }, "reference": { "type": [ "string", "null" ] }, "comment": { "type": [ "string", "null" ] } }, "required": [ "stack" ] }, "Sample": { "title": "Sample", "type": "object", "properties": { "name": { "type": [ "string", "null" ] }, "category": { "type": [ "string", "null" ] }, "composition": { "type": [ "string", "null" ] }, "description": { "type": [ "string", "null" ] }, "size": { "anyOf": [ { "$ref": "#/definitions/ValueVector" } ] }, "environment": { "items": { "type": "string" }, "type": [ "array", "null" ] }, "sample_parameters": { "description": "Using keys for parameters and Value* objects for values.", "additionalProperties": { "anyOf": [ { "$ref": "#/definitions/Value" }, { "$ref": "#/definitions/ValueRange" }, { "$ref": "#/definitions/ValueVector" }, { "$ref": "#/definitions/ComplexValue" }, { "$ref": "#/definitions/AlternatingField" } ] }, "type": [ "object", "null" ] }, "model": { "anyOf": [ { "$ref": "#/definitions/SampleModel" } ] }, "comment": { "type": [ "string", "null" ] } }, "required": [ "name" ] }, "Polarization": { "title": "Polarization", "description": "Polarization of the beam used for the reflectivity.\n\nNeutrons:\nThe first symbol indicates the magnetisation direction of the incident\nbeam, the second symbol indicates the direction of the scattered\nbeam. If either polarization or analysis are not employed the\nsymbol is replaced by \"o\".\n\nX-rays:\nUses the conventional names pi, sigma, left and right. In experiments\nwith polarization analysis the incident and outgoing polarizations\nare separated with an underscore \"_\".", "enum": [ "unpolarized", "po", "mo", "op", "om", "mm", "mp", "pm", "pp", "pi", "sigma", "left", "right", "pi_pi", "sigma_sigma", "pi_sigma", "sigma_pi" ], "type": "string" }, "InstrumentSettings": { "title": "InstrumentSettings", "type": "object", "properties": { "incident_angle": { "anyOf": [ { "$ref": "#/definitions/Value" }, { "$ref": "#/definitions/ValueRange" }, { "type": "null" } ] }, "wavelength": { "anyOf": [ { "$ref": "#/definitions/Value" }, { "$ref": "#/definitions/ValueRange" }, { "type": "null" } ] }, "polarization": { "description": "Polarization described as unpolarized/ po/ mo / op / om / pp / pm / mp / mm / vector", "default": "unpolarized", "anyOf": [ { "$ref": "#/definitions/Polarization" }, { "$ref": "#/definitions/ValueVector" }, { "type": "null" } ] }, "configuration": { "description": "half / full polarized | liquid_surface | etc", "type": [ "string", "null" ] }, "comment": { "type": [ "string", "null" ] } }, "required": [ "incident_angle", "wavelength" ] }, "File": { "title": "File", "type": "object", "properties": { "file": { "type": [ "string", "null" ] }, "timestamp": { "description": "Last modified timestamp. If it's not specified, then an attempt will be made to check on the file itself", "format": "date-time", "type": [ "string", "null" ] }, "comment": { "type": [ "string", "null" ] } }, "required": [ "file" ] }, "Measurement": { "title": "Measurement", "type": "object", "properties": { "instrument_settings": { "anyOf": [ { "$ref": "#/definitions/InstrumentSettings" } ] }, "data_files": { "items": { "anyOf": [ { "$ref": "#/definitions/File" }, { "type": "string" } ] }, "type": [ "array", "null" ] }, "additional_files": { "items": { "anyOf": [ { "$ref": "#/definitions/File" }, { "type": "string" } ] }, "type": [ "array", "null" ] }, "scheme": { "enum": [ "angle- and energy-dispersive", "angle-dispersive", "energy-dispersive", null ], "type": [ "string", "null" ] }, "comment": { "type": [ "string", "null" ] } }, "required": [ "instrument_settings", "data_files" ] }, "DataSource": { "title": "DataSource", "type": "object", "properties": { "owner": { "anyOf": [ { "$ref": "#/definitions/Person" } ] }, "experiment": { "anyOf": [ { "$ref": "#/definitions/Experiment" } ] }, "sample": { "anyOf": [ { "$ref": "#/definitions/Sample" } ] }, "measurement": { "anyOf": [ { "$ref": "#/definitions/Measurement" } ] }, "comment": { "type": [ "string", "null" ] } }, "required": [ "owner", "experiment", "sample", "measurement" ] }, "Software": { "title": "Software", "type": "object", "properties": { "name": { "type": [ "string", "null" ] }, "version": { "type": [ "string", "null" ] }, "platform": { "type": [ "string", "null" ] }, "comment": { "type": [ "string", "null" ] } }, "required": [ "name" ] }, "Reduction": { "title": "Reduction", "type": "object", "properties": { "software": { "anyOf": [ { "$ref": "#/definitions/Software" } ] }, "timestamp": { "description": "Timestamp string, formatted as ISO 8601 datetime", "format": "date-time", "type": [ "string", "null" ] }, "creator": { "anyOf": [ { "$ref": "#/definitions/Person" } ] }, "corrections": { "items": { "type": "string" }, "type": [ "array", "null" ] }, "computer": { "description": "Computer used for reduction", "type": [ "string", "null" ] }, "call": { "description": "The command line call used", "type": [ "string", "null" ] }, "script": { "description": "Path to reduction script or notebook", "type": [ "string", "null" ] }, "binary": { "description": "Path to full information file", "type": [ "string", "null" ] }, "comment": { "type": [ "string", "null" ] } }, "required": [ "software" ] }, "Column": { "title": "Column", "type": "object", "properties": { "name": { "type": [ "string", "null" ] }, "unit": { "description": "SI unit string", "type": [ "string", "null" ] }, "physical_quantity": { "description": "A description of the physical meaning for this column. For quantities defined by ORSO in header metadata the same name should be used.(For example 'wavelength' or 'incident_angle' to indicate a column specifying those quantities on a point-by-point basis.)For canonical names of physical quantities see https://www.reflectometry.org/file_format/specification.", "type": [ "string", "null" ] }, "flag_is": { "description": "A list of items that a flag-value in this column stands for.", "items": { "type": "string" }, "type": [ "array", "null" ] }, "comment": { "type": [ "string", "null" ] } }, "required": [ "name" ] }, "ErrorColumn": { "title": "ErrorColumn", "type": "object", "properties": { "error_of": { "type": [ "string", "null" ] }, "error_type": { "enum": [ "uncertainty", "resolution", null ], "type": [ "string", "null" ] }, "value_is": { "enum": [ "sigma", "FWHM", null ], "type": [ "string", "null" ] }, "distribution": { "enum": [ "gaussian", "triangular", "uniform", "lorentzian", null ], "type": [ "string", "null" ] }, "comment": { "type": [ "string", "null" ] } }, "required": [ "error_of" ] }, "Qz_column": { "title": "Qz", "type": "object", "properties": { "name": { "enum": [ "Qz" ] }, "unit": { "enum": [ "1/angstrom", "1/nm", "1", "1/s", null ] }, "physical_quantity": { "physical_quantity": "physical quantity the column describes", "anyOf": [ { "type": "string" }, { "type": "null" } ] }, "comment": { "anyOf": [ { "type": "string" }, { "type": "null" } ] } }, "required": [ "name" ] }, "R_column": { "title": "R", "type": "object", "properties": { "name": { "enum": [ "R" ] }, "unit": { "enum": [ "1/angstrom", "1/nm", "1", "1/s", null ] }, "physical_quantity": { "physical_quantity": "physical quantity the column describes", "anyOf": [ { "type": "string" }, { "type": "null" } ] }, "comment": { "anyOf": [ { "type": "string" }, { "type": "null" } ] } }, "required": [ "name" ] }, "sR_column": { "title": "sR", "type": "object", "properties": { "error_of": { "enum": [ "R" ] }, "error_type": { "enum": [ "uncertainty", "resolution", "null" ], "anyOf": [ { "type": "string" }, { "type": "null" } ] } }, "required": [ "error_of" ] }, "sQz_column": { "title": "sQz", "type": "object", "properties": { "error_of": { "enum": [ "Qz" ] }, "error_type": { "enum": [ "uncertainty", "resolution", "null" ], "anyOf": [ { "type": "string" }, { "type": "null" } ] } }, "required": [ "error_of" ] } } }././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/fileio/schema/refl_header.schema.yaml0000644000175100001770000004352714566104636023125 0ustar00runnerdocker$id: https://raw.githubusercontent.com/reflectivity/orsopy/v1.2.0/orsopy/fileio/schema/refl_header.schema.json $schema: http://json-schema.org/draft-07/schema# definitions: AlternatingField: properties: amplitude: anyOf: - $ref: '#/definitions/Value' comment: type: - string - 'null' frequency: anyOf: - $ref: '#/definitions/Value' phase: anyOf: - $ref: '#/definitions/Value' required: - amplitude - frequency title: AlternatingField type: object Column: properties: comment: type: - string - 'null' flag_is: description: A list of items that a flag-value in this column stands for. items: type: string type: - array - 'null' name: type: - string - 'null' physical_quantity: description: A description of the physical meaning for this column. For quantities defined by ORSO in header metadata the same name should be used.(For example 'wavelength' or 'incident_angle' to indicate a column specifying those quantities on a point-by-point basis.)For canonical names of physical quantities see https://www.reflectometry.org/file_format/specification. type: - string - 'null' unit: description: SI unit string type: - string - 'null' required: - name title: Column type: object ComplexValue: properties: comment: type: - string - 'null' error: anyOf: - $ref: '#/definitions/ErrorValue' imag: type: - number - 'null' real: type: - number - 'null' unit: description: SI unit string type: - string - 'null' required: - real title: ComplexValue type: object Composit: properties: comment: type: - string - 'null' composition: additionalProperties: type: number type: - object - 'null' required: - composition title: Composit type: object DataSource: properties: comment: type: - string - 'null' experiment: anyOf: - $ref: '#/definitions/Experiment' measurement: anyOf: - $ref: '#/definitions/Measurement' owner: anyOf: - $ref: '#/definitions/Person' sample: anyOf: - $ref: '#/definitions/Sample' required: - owner - experiment - sample - measurement title: DataSource type: object ErrorColumn: properties: comment: type: - string - 'null' distribution: enum: - gaussian - triangular - uniform - lorentzian - null type: - string - 'null' error_of: type: - string - 'null' error_type: enum: - uncertainty - resolution - null type: - string - 'null' value_is: enum: - sigma - FWHM - null type: - string - 'null' required: - error_of title: ErrorColumn type: object ErrorValue: properties: comment: type: - string - 'null' distribution: enum: - gaussian - triangular - uniform - lorentzian - null type: - string - 'null' error_type: enum: - uncertainty - resolution - null type: - string - 'null' error_value: type: - number - 'null' value_is: enum: - sigma - FWHM - null type: - string - 'null' required: - error_value title: ErrorValue type: object Experiment: properties: comment: type: - string - 'null' doi: type: - string - 'null' facility: type: - string - 'null' instrument: type: - string - 'null' probe: enum: - neutron - x-ray - null type: - string - 'null' proposalID: type: - string - 'null' start_date: format: date-time type: - string - 'null' title: type: - string - 'null' required: - title - instrument - start_date - probe title: Experiment type: object File: properties: comment: type: - string - 'null' file: type: - string - 'null' timestamp: description: Last modified timestamp. If it's not specified, then an attempt will be made to check on the file itself format: date-time type: - string - 'null' required: - file title: File type: object InstrumentSettings: properties: comment: type: - string - 'null' configuration: description: half / full polarized | liquid_surface | etc type: - string - 'null' incident_angle: anyOf: - $ref: '#/definitions/Value' - $ref: '#/definitions/ValueRange' - type: 'null' polarization: anyOf: - $ref: '#/definitions/Polarization' - $ref: '#/definitions/ValueVector' - type: 'null' default: unpolarized description: Polarization described as unpolarized/ po/ mo / op / om / pp / pm / mp / mm / vector wavelength: anyOf: - $ref: '#/definitions/Value' - $ref: '#/definitions/ValueRange' - type: 'null' required: - incident_angle - wavelength title: InstrumentSettings type: object Layer: properties: comment: type: - string - 'null' composition: additionalProperties: type: number type: - object - 'null' material: anyOf: - $ref: '#/definitions/Material' - $ref: '#/definitions/Composit' - type: string - type: 'null' roughness: anyOf: - type: number - $ref: '#/definitions/Value' - type: 'null' thickness: anyOf: - type: number - $ref: '#/definitions/Value' - type: 'null' title: Layer type: object Material: properties: comment: type: - string - 'null' formula: type: - string - 'null' magnetic_moment: anyOf: - type: number - $ref: '#/definitions/Value' - type: 'null' mass_density: anyOf: - type: number - $ref: '#/definitions/Value' - type: 'null' number_density: anyOf: - type: number - $ref: '#/definitions/Value' - type: 'null' relative_density: type: - number - 'null' sld: anyOf: - type: number - $ref: '#/definitions/ComplexValue' - $ref: '#/definitions/Value' - type: 'null' title: Material type: object Measurement: properties: additional_files: items: anyOf: - $ref: '#/definitions/File' - type: string type: - array - 'null' comment: type: - string - 'null' data_files: items: anyOf: - $ref: '#/definitions/File' - type: string type: - array - 'null' instrument_settings: anyOf: - $ref: '#/definitions/InstrumentSettings' scheme: enum: - angle- and energy-dispersive - angle-dispersive - energy-dispersive - null type: - string - 'null' required: - instrument_settings - data_files title: Measurement type: object ModelParameters: properties: comment: type: - string - 'null' length_unit: default: nm type: - string - 'null' magnetic_moment_unit: default: muB type: - string - 'null' mass_density_unit: default: g/cm^3 type: - string - 'null' number_density_unit: default: 1/nm^3 type: - string - 'null' roughness: anyOf: - $ref: '#/definitions/Value' sld_unit: default: 1/angstrom^2 type: - string - 'null' title: ModelParameters type: object Person: properties: affiliation: type: - string - 'null' comment: type: - string - 'null' contact: description: Contact (email) address type: - string - 'null' name: type: - string - 'null' required: - name - affiliation title: Person type: object Polarization: description: 'Polarization of the beam used for the reflectivity. Neutrons: The first symbol indicates the magnetisation direction of the incident beam, the second symbol indicates the direction of the scattered beam. If either polarization or analysis are not employed the symbol is replaced by "o". X-rays: Uses the conventional names pi, sigma, left and right. In experiments with polarization analysis the incident and outgoing polarizations are separated with an underscore "_".' enum: - unpolarized - po - mo - op - om - mm - mp - pm - pp - pi - sigma - left - right - pi_pi - sigma_sigma - pi_sigma - sigma_pi title: Polarization type: string Qz_column: properties: comment: anyOf: - type: string - type: 'null' name: enum: - Qz physical_quantity: anyOf: - type: string - type: 'null' physical_quantity: physical quantity the column describes unit: enum: - 1/angstrom - 1/nm - '1' - 1/s - null required: - name title: Qz type: object R_column: properties: comment: anyOf: - type: string - type: 'null' name: enum: - R physical_quantity: anyOf: - type: string - type: 'null' physical_quantity: physical quantity the column describes unit: enum: - 1/angstrom - 1/nm - '1' - 1/s - null required: - name title: R type: object Reduction: properties: binary: description: Path to full information file type: - string - 'null' call: description: The command line call used type: - string - 'null' comment: type: - string - 'null' computer: description: Computer used for reduction type: - string - 'null' corrections: items: type: string type: - array - 'null' creator: anyOf: - $ref: '#/definitions/Person' script: description: Path to reduction script or notebook type: - string - 'null' software: anyOf: - $ref: '#/definitions/Software' timestamp: description: Timestamp string, formatted as ISO 8601 datetime format: date-time type: - string - 'null' required: - software title: Reduction type: object Sample: properties: category: type: - string - 'null' comment: type: - string - 'null' composition: type: - string - 'null' description: type: - string - 'null' environment: items: type: string type: - array - 'null' model: anyOf: - $ref: '#/definitions/SampleModel' name: type: - string - 'null' sample_parameters: additionalProperties: anyOf: - $ref: '#/definitions/Value' - $ref: '#/definitions/ValueRange' - $ref: '#/definitions/ValueVector' - $ref: '#/definitions/ComplexValue' - $ref: '#/definitions/AlternatingField' description: Using keys for parameters and Value* objects for values. type: - object - 'null' size: anyOf: - $ref: '#/definitions/ValueVector' required: - name title: Sample type: object SampleModel: properties: comment: type: - string - 'null' composits: additionalProperties: $ref: '#/definitions/Composit' type: - object - 'null' globals: anyOf: - $ref: '#/definitions/ModelParameters' layers: additionalProperties: $ref: '#/definitions/Layer' type: - object - 'null' materials: additionalProperties: $ref: '#/definitions/Material' type: - object - 'null' origin: type: - string - 'null' reference: type: - string - 'null' stack: type: - string - 'null' sub_stacks: additionalProperties: $ref: '#/definitions/SubStack' type: - object - 'null' required: - stack title: SampleModel type: object Software: properties: comment: type: - string - 'null' name: type: - string - 'null' platform: type: - string - 'null' version: type: - string - 'null' required: - name title: Software type: object SubStack: properties: arguments: items: {} type: - array - 'null' comment: type: - string - 'null' keywords: type: - object - 'null' repetitions: default: 1 type: - integer - 'null' represents: type: - string - 'null' sequence: items: $ref: '#/definitions/Layer' type: - array - 'null' stack: type: - string - 'null' title: SubStack type: object Value: properties: comment: type: - string - 'null' error: anyOf: - $ref: '#/definitions/ErrorValue' magnitude: type: - number - 'null' offset: description: The offset applied to a value (e.g. motor) to retrieve the reported (corrected) magnitude type: - number - 'null' unit: description: SI unit string type: - string - 'null' required: - magnitude title: Value type: object ValueRange: properties: comment: type: - string - 'null' individual_magnitudes: description: Can list each individual value that was present during the experiment, only for information. items: type: number type: - array - 'null' max: type: - number - 'null' min: type: - number - 'null' offset: description: The offset applied to a value (e.g. motor) to retrieve the reported (corrected) min/max type: - number - 'null' unit: description: SI unit string type: - string - 'null' required: - min - max title: ValueRange type: object ValueVector: properties: comment: type: - string - 'null' error: anyOf: - $ref: '#/definitions/ErrorValue' unit: description: SI unit string type: - string - 'null' x: type: - number - 'null' y: type: - number - 'null' z: type: - number - 'null' required: - x - y - z title: ValueVector type: object sQz_column: properties: error_of: enum: - Qz error_type: anyOf: - type: string - type: 'null' enum: - uncertainty - resolution - 'null' required: - error_of title: sQz type: object sR_column: properties: error_of: enum: - R error_type: anyOf: - type: string - type: 'null' enum: - uncertainty - resolution - 'null' required: - error_of title: sR type: object properties: columns: additionalItems: $ref: '#/definitions/Column' items: - $ref: '#/definitions/Qz_column' - $ref: '#/definitions/R_column' - $ref: '#/definitions/sR_column' - $ref: '#/definitions/sQz_column' type: - array - 'null' comment: type: - string - 'null' data_set: anyOf: - type: integer - type: string - type: 'null' data_source: anyOf: - $ref: '#/definitions/DataSource' reduction: anyOf: - $ref: '#/definitions/Reduction' required: - data_source - reduction - columns title: Orso type: object ././@PaxHeader0000000000000000000000000000003400000000000010212 xustar0028 mtime=1708689843.3608463 orsopy-1.2.0/orsopy/fileio/tests/0000755000175100001770000000000014566104663016431 5ustar00runnerdocker././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/fileio/tests/__init__.py0000644000175100001770000000000014566104636020530 0ustar00runnerdocker././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/fileio/tests/not_orso.ort0000644000175100001770000000004414566104636021017 0ustar00runnerdocker1.0 2.0 3.0 2.0 3.0 4.0 3.0 4.0 5.0 ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/fileio/tests/test_base.py0000644000175100001770000006026214566104636020762 0ustar00runnerdocker""" Tests for fileio.base module """ # pylint: disable=R0201 import datetime as datetime_module import sys import unittest from dataclasses import dataclass from datetime import datetime from math import log, sqrt from pathlib import Path from typing import Any, Dict, List, Optional, Tuple, Union import pint import pytest from orsopy.fileio import base, orso pth = Path(__file__).absolute().parent class TestHeaderClass(unittest.TestCase): """ Testing general class functionalities of ORSO Header. """ def test_resolve_any(self): @dataclass class TestAny(base.Header): test: Any test_object = [1, 2, "test"] res = TestAny(test=test_object) assert res.test is test_object def test_resolve_datetime(self): @dataclass class TestDatetime(base.Header): test: datetime res = TestDatetime(test=datetime.now()) assert type(res.test) is datetime res = TestDatetime(test=datetime.now().isoformat("T")) assert type(res.test) is datetime with self.assertWarns(base.ORSOSchemaWarning): res = TestDatetime(test="no-ISO-string") assert type(res.test) is str # check python 3.6 implementation where fromisoformat did not exist class MockDatetime: @staticmethod def strptime(item, format): return datetime.strptime(item, format) @dataclass class TestDatetime(base.Header): test: MockDatetime try: datetime_module.datetime = MockDatetime res = TestDatetime(test=MockDatetime()) assert type(res.test) is MockDatetime res = TestDatetime(test=datetime.now().isoformat("T")) assert type(res.test) is datetime res = TestDatetime(test=datetime.now().strftime("%Y-%m-%d")) assert type(res.test) is datetime res = TestDatetime(test=datetime.now().strftime("%Y-%m-%dT%H:%M:%S")) assert type(res.test) is datetime with self.assertWarns(base.ORSOSchemaWarning): res = TestDatetime(test="no-ISO-string") assert type(res.test) is str finally: datetime_module.datetime = datetime def test_resolve_dictof(self): if sys.version_info < (3, 8): # dict type annotation changed in 3.8 return @dataclass class TestDictof(base.Header): test: Dict[str, datetime] test2: Dict[float, int] now = datetime.now() res = TestDictof(test={"ab": now, "def": now.isoformat("T")}, test2={13: 4.0, "23": 23}) assert res.test == {"ab": now, "def": now} assert res.test2 == {13.0: 4, 23.0: 23} assert [(type(ki), type(vi)) for ki, vi in res.test2.items()] == [(float, int), (float, int)] # Dict should be used to define key/value types @dataclass class TestDictNodef(base.Header): test: Dict with self.assertWarns(base.ORSOSchemaWarning): res = TestDictNodef(test={"ab": "cd"}) assert res.test == {"ab": "cd"} def test_resolve_list(self): @dataclass class TestList(base.Header): test: List[int] res = TestList(test=[1, 2, 3]) assert res.test == [1, 2, 3] res = TestList(test=["1", 2.4, 3.232]) assert res.test == [1, 2, 3] res = TestList(test=("1", 2.4, 3.232)) assert res.test == [1, 2, 3] res = TestList(test="134") assert res.test == [134] def test_resolve_tuple(self): @dataclass class TestTuple(base.Header): test: Tuple[int, int, int] res = TestTuple(test=(1, 2, 3)) assert res.test == (1, 2, 3) res = TestTuple(test=["1", 2.4, 3.232]) assert res.test == (1, 2, 3) res = TestTuple(test="134") assert res.test == (134,) # wrong number of elements will be shortened to type hint length with self.assertWarns(base.ORSOSchemaWarning): res = TestTuple(test=(1, 2)) assert res.test == (1, 2) with self.assertWarns(base.ORSOSchemaWarning): res = TestTuple(test=(1, 2, 3, 4)) assert res.test == (1, 2, 3) def test_subsubclass(self): @dataclass class Test1(base.Header): pass with self.assertRaises(NotImplementedError): @dataclass class Test2(Test1): pass def test_unexpected_error(self): """ Test that any unforeseen exception in the resolve function gets reported as ORSOResolveError. """ @dataclass class TestDatetime(base.Header): test: datetime def resolve_type(hint: type, item: Any): raise RuntimeError("Test error") TestDatetime._resolve_type = resolve_type with self.assertRaises(base.ORSOResolveError): TestDatetime(test=datetime.now().isoformat()) def test_empty_creation(self): """ Make a class that tests all cases of the empty method. """ @dataclass class TestEmpty(base.Header): test1: float test2: base.Value test3: Union[base.Value, base.ErrorValue] test4: List[base.Value] test5: List[int] test6: Optional[float] = None res = TestEmpty.empty() assert res.test1 is None assert res.test2 == base.Value.empty() assert res.test3 == base.Value.empty() assert res.test4 == [base.Value.empty()] assert res.test5 == [] assert res.test6 is None assert res.asdict(res) == res.to_dict() def test_dict_conversion(self): res = base._todict({"a": "b"}) assert res == {"a": "b"} res = base._todict([1, 2, 3, 4]) assert res == [1, 2, 3, 4] class Test1: def _ast(self): return {"a": "b"} res = base._todict(Test1()) assert res == {"a": "b"} @dataclass class Test2: test: int test2: float test3: str res = base._todict(Test2(13, 12.4, "1234"), classkey="TestClassKey") assert res == {"test": 13, "test2": 12.4, "test3": "1234", "TestClassKey": "Test2"} class TestErrorValue(unittest.TestCase): """ Testing the Value class. """ def test_single_value(self): """ Creation of an object with a magnitude and unit. """ error = base.ErrorValue(1.0) assert error.error_value == 1.0 def test_optionals(self): """ Creation of an object with a magnitude and unit. """ error = base.ErrorValue(1.0, "resolution", "FWHM", "uniform") assert error.error_value == 1.0 assert error.error_type == "resolution" assert error.value_is == "FWHM" assert error.distribution == "uniform" def test_sigma(self): """ Creation of an object with a magnitude and unit. """ error = base.ErrorValue(1.0) assert error.sigma == 1.0 for dist in ["gaussian", "triangular", "uniform", "lorentzian"]: error = base.ErrorValue(1.0, "resolution", "sigma", dist) assert error.sigma == 1.0 error = base.ErrorValue(1.0, "resolution", "FWHM", "gaussian") assert error.sigma == 1.0 / (2.0 * sqrt(2.0 * log(2.0))) error = base.ErrorValue(1.0, "resolution", "FWHM", "triangular") assert error.sigma == 1.0 / sqrt(6) error = base.ErrorValue(1.0, "resolution", "FWHM", "uniform") assert error.sigma == 1.0 / sqrt(12) error = base.ErrorValue(1.0, "resolution", "FWHM", "lorentzian") with self.assertRaises(ValueError): error.sigma with self.assertWarns(base.ORSOSchemaWarning): error = base.ErrorValue(1.0, "resolution", "FWHM", "undefined") with self.assertRaises(NotImplementedError): error.sigma def test_to_yaml(self): """ Transform to yaml. """ error = base.ErrorValue(1.0) assert error.to_yaml() == "{error_value: 1.0}\n" def test_no_value_to_yaml(self): """ Transform to yaml with a non-optional ORSO item. """ error = base.ErrorValue(None) assert error.to_yaml() == "{error_value: null}\n" def test_optionals_to_yaml(self): """ Transform to yaml. """ error = base.ErrorValue(1.0) assert error.to_yaml() == "{error_value: 1.0}\n" def test_user_data(self): error = base.ErrorValue.from_dict(dict(error_value=13.4, my_attr="hallo ORSO")) assert error.user_data == {"my_attr": "hallo ORSO"} class TestValue(unittest.TestCase): """ Testing the Value class. """ def test_single_value(self): """ Creation of an object with a magnitude and unit. """ value = base.Value(1.0, "m") assert value.magnitude == 1.0 assert value.unit == "m" def test_list_warning(self): """ Creation of an object with a a list of values and a unit. """ with self.assertWarns(base.ORSOSchemaWarning): base.Value([1, 2, 3], "m") def test_bad_unit(self): """ Rejection of non-ASCII units. """ with self.assertRaises(ValueError): _ = base.Value(1.0, "Å") def test_to_yaml(self): """ Transform to yaml. """ value = base.Value(1.0, "m") assert value.to_yaml() == "{magnitude: 1.0, unit: m}\n" def test_no_magnitude_to_yaml(self): """ Transform to yaml with a non-optional ORSO item. """ value = base.Value(None) assert value.to_yaml() == "{magnitude: null}\n" def test_user_data(self): value = base.Value.from_dict(dict(magnitude=13.4, my_attr="hallo ORSO")) assert value.user_data == {"my_attr": "hallo ORSO"} def test_unit_conversion(self): base.unit_registry = None value = base.Value(1.0, "mm") assert value.as_unit("m") == 1.0e-3 value = base.Value(1.0, "1/nm^3") assert value.as_unit("1/angstrom^3") == 1.0e-3 with self.assertRaises(pint.DimensionalityError): value = base.Value(1.0, "1/nm^3") value.as_unit("m") class TestComplexValue(unittest.TestCase): """ Testing the Value class. """ def test_single_value(self): """ Creation of an object with a magnitude and unit. """ value = base.ComplexValue(1.0, 2.0, "m") assert value.real == 1.0 assert value.imag == 2.0 assert value.unit == "m" repr(value) # just test that the custom repr method does not through an exception def test_list_warning(self): """ Creation of an object with a list of values and a unit. """ with self.assertWarns(base.ORSOSchemaWarning): base.ComplexValue([1, 2, 3], [1, 2, 3], "m") def test_bad_unit(self): """ Rejection of non-ASCII units. """ with self.assertRaises(ValueError): _ = base.ComplexValue(1.0, 2.0, "Å") def test_to_yaml(self): """ Transform to yaml. """ value = base.ComplexValue(1.0, 2.0, "m") assert value.to_yaml() == "{real: 1.0, imag: 2.0, unit: m}\n" def test_no_magnitude_to_yaml(self): """ Transform to yaml with a non-optional ORSO item. """ value = base.ComplexValue(None) assert value.to_yaml() == "{real: null}\n" def test_unit_conversion(self): base.unit_registry = None value = base.ComplexValue(1.0, 2.0, "mm") assert value.as_unit("m") == 1.0e-3 + 2.0e-3j value = base.ComplexValue(1.0, 2.0, "1/nm^3") assert value.as_unit("1/angstrom^3") == 1.0e-3 + 2.0e-3j value = base.ComplexValue(1.0, None, "mm") assert value.as_unit("m") == 1.0e-3 + 0.0j with self.assertRaises(pint.DimensionalityError): value = base.ComplexValue(1.0, 2.0, "1/nm^3") value.as_unit("m") class TestValueVector(unittest.TestCase): """ Testing the ValueVector class """ def test_single_value(self): """ Creation of an object with three dimensions and unit. """ value = base.ValueVector(1, 2, 3, "m") assert value.x == 1 assert value.y == 2 assert value.z == 3 assert value.unit == "m" def test_list_warns(self): """ Creation of an object with three dimensions of lists and unit. """ with self.assertWarns(base.ORSOSchemaWarning): base.ValueVector([1, 2], [2, 3], [3, 4], "m") def test_bad_unit(self): """ Rejection of non-ASCII unit. """ with self.assertRaises(ValueError): _ = base.ValueVector(1, 2, 3, "Å") def test_to_yaml(self): """ Transform to yaml. """ value = base.ValueVector(1.0, 2.0, 3.0, "m") assert value.to_yaml() == "{x: 1.0, y: 2.0, z: 3.0, unit: m}\n" def test_two_dimensional_to_yaml(self): """ Transform to yaml with only two dimensions. """ value = base.ValueVector(1.0, 2.0, None, "m") assert value.to_yaml() == "{x: 1.0, y: 2.0, z: null, unit: m}\n" def test_unit_conversion(self): base.unit_registry = None value = base.ValueVector(1.0, 2.0, 3.0, "mm") assert value.as_unit("mm") == (1.0, 2.0, 3.0) assert value.as_unit("m") == (1.0e-3, 2.0e-3, 3.0e-3) value = base.ValueVector(1.0, 2.0, 3.0, "1/nm^3") assert value.as_unit("1/angstrom^3") == (1.0e-3, 2.0e-3, 3.0e-3) with self.assertRaises(pint.DimensionalityError): value = base.ValueVector(1.0, 2.0, 3.0, "1/m") value.as_unit("m") class TestValueRange(unittest.TestCase): """ Testing the ValueRange class """ def test_single_value(self): """ Creation of an object with a max, min and unit. """ value = base.ValueRange(1.0, 2.0, "m") assert value.min == 1 assert value.max == 2 assert value.unit == "m" def test_list_warns(self): """ Creation of an object of a list of max and list of min and a unit. """ with self.assertWarns(base.ORSOSchemaWarning): base.ValueRange([1, 2, 3], [2, 3, 4], "m") def test_bad_unit(self): """ Rejection of non-ASCII unit. """ with self.assertRaises(ValueError): _ = base.ValueRange(1.0, 2.0, "Å") def test_to_yaml(self): """ Transform to yaml. """ value = base.ValueRange(1.0, 2.0, "m") assert value.to_yaml() == "{min: 1.0, max: 2.0, unit: m}\n" def test_no_upper_to_yaml(self): """ Transform to yaml with no max. """ value = base.ValueRange(1.0, None) assert value.to_yaml() == "{min: 1.0, max: null}\n" def test_no_lower_to_yaml(self): """ Transform to yaml with no min. """ value = base.ValueRange(None, 1.0) assert value.to_yaml() == "{min: null, max: 1.0}\n" def test_unit_conversion(self): base.unit_registry = None value = base.ValueRange(1.0, 2.0, "mm") assert value.as_unit("mm") == (1.0, 2.0) assert value.as_unit("m") == (1.0e-3, 2.0e-3) value = base.ValueRange(1.0, 2.0, "1/nm^3") assert value.as_unit("1/angstrom^3") == (1.0e-3, 2.0e-3) with self.assertRaises(pint.DimensionalityError): value = base.ValueRange(1.0, 2.0, "1/m") value.as_unit("m") class TestPerson(unittest.TestCase): """ Testing the Person class """ def test_creation(self): """ Creation with no email. """ value = base.Person("Joe A. User", "Ivy League University") assert value.name == "Joe A. User" assert value.affiliation == "Ivy League University" def test_creation_with_contact(self): """ Creation with an email. """ value = base.Person("Joe A. User", "Ivy League University", "jauser@ivy.edu") assert value.name == "Joe A. User" assert value.affiliation == "Ivy League University" assert value.contact == "jauser@ivy.edu" def test_creation_with_multiline(self): value = base.Person("Joe A. User", "\n".join(["Ivy League University", "Great Neutron Factory"])) assert value.name == "Joe A. User" assert value.affiliation == "\n".join(["Ivy League University", "Great Neutron Factory"]) def test_to_yaml(self): """ Transform to yaml with no email. """ value = base.Person("Joe A. User", "Ivy League University") assert value.to_yaml() == "name: Joe A. User\naffiliation: Ivy League University\n" def test_no_affiliation_to_yaml(self): """ Transform to yaml without affiliation. """ value = base.Person("Joe A. User", None) assert value.to_yaml() == "name: Joe A. User\naffiliation: null\n" def test_no_name_to_yaml(self): """ Transform to yaml without name. """ value = base.Person(None, "A University") assert value.to_yaml() == "name: null\naffiliation: A University\n" def test_email_to_yaml(self): """ Transform to yaml with an email. """ value = base.Person("Joe A. User", "Ivy League University", "jauser@ivy.edu") assert ( value.to_yaml() == "name: Joe A. User\naffiliation: Ivy League University" + "\ncontact: jauser@ivy.edu\n" ) class TestColumn(unittest.TestCase): """ Testing the Column class """ def test_creation(self): """ Creation of a column. """ value = base.Column("q", "1/angstrom", "qz vector") assert value.physical_quantity == "qz vector" assert value.name == "q" assert value.unit == "1/angstrom" def test_bad_unit(self): """ Rejection of non-ASCII unit. """ with self.assertRaises(ValueError): _ = base.Column("q", "Å", "qz vector") def test_to_yaml(self): """ Transformation to yaml. """ value = base.Column("q", "1/angstrom", "qz vector") assert value.to_yaml() == "{name: q, unit: 1/angstrom, physical_quantity: qz vector}\n" def test_no_description_to_yaml(self): """ Transformation to yaml. """ value = base.Column("q", "1/angstrom") assert value.to_yaml() == "{name: q, unit: 1/angstrom}\n" class TestErrorColumn(unittest.TestCase): """ Testing the Column class """ def test_creation(self): """ Creation of a column. """ value = base.ErrorColumn("q", "uncertainty", "FWHM", "triangular") assert value.error_of == "q" assert value.error_type == "uncertainty" assert value.distribution == "triangular" assert value.value_is == "FWHM" value = base.ErrorColumn("q", "resolution", "sigma", "gaussian") assert value.error_of == "q" assert value.error_type == "resolution" assert value.distribution == "gaussian" assert value.value_is == "sigma" assert value.name == "sq" def test_bad_type(self): """ Rejection of non-ASCII unit. """ with self.assertWarns(base.ORSOSchemaWarning): _ = base.ErrorColumn("q", "nm") def test_bad_distribution(self): """ Rejection of non-ASCII unit. """ with self.assertWarns(base.ORSOSchemaWarning): _ = base.ErrorColumn("q", "uncertainty", "FWHM", "undefined") with self.assertWarns(base.ORSOSchemaWarning): _ = base.ErrorColumn("q", "uncertainty", "HWHM", "triangular") with self.assertWarns(base.ORSOSchemaWarning): _ = base.ErrorColumn("q", "uncertainty", "wrong") def test_to_yaml(self): """ Transformation to yaml. """ value = base.ErrorColumn("q", "uncertainty", "FWHM", "triangular") assert value.to_yaml() == "{error_of: q, error_type: uncertainty, value_is: FWHM, distribution: triangular}\n" def test_minimal_to_yaml(self): """ Transformation to yaml. """ value = base.ErrorColumn("q") assert value.to_yaml() == "{error_of: q}\n" def test_sigma_conversion(self): with self.subTest("noop"): value = base.ErrorColumn("q", "uncertainty", "sigma", "gaussian") self.assertEqual(value.to_sigma, 1.0) with self.subTest("gauss"): value = base.ErrorColumn("q", "uncertainty", "FWHM", "gaussian") self.assertEqual(value.to_sigma, 1.0 / (2.0 * sqrt(2.0 * log(2.0)))) with self.subTest("uniform"): value = base.ErrorColumn("q", "uncertainty", "FWHM", "uniform") self.assertEqual(value.to_sigma, 1.0 / sqrt(12.0)) with self.subTest("triangular"): value = base.ErrorColumn("q", "uncertainty", "FWHM", "triangular") self.assertEqual(value.to_sigma, 1.0 / sqrt(6.0)) with self.subTest("lorentizan"): value = base.ErrorColumn("q", "uncertainty", "FWHM", "lorentzian") with self.assertRaises(ValueError): value.to_sigma with self.subTest("unknown"): with self.assertWarns(base.ORSOSchemaWarning): value = base.ErrorColumn("q", "uncertainty", "FWHM", "unknown") with self.assertRaises(NotImplementedError): value.to_sigma class TestFile(unittest.TestCase): """ Testing the File class. """ def test_creation_for_nonexistent_file(self): """ Creation of a file that does not exist. """ value = base.File("not_a_file.txt", datetime(2021, 7, 12, 14, 4, 20)) assert value.file == "not_a_file.txt" assert value.timestamp == datetime(2021, 7, 12, 14, 4, 20) def test_to_yaml_for_nonexistent_file(self): """ Transformation to yaml of a file that does not exist. """ value = base.File("not_a_file.txt", datetime(2021, 7, 12, 14, 4, 20)) assert value.to_yaml() == "file: not_a_file.txt\ntimestamp: " + "2021-07-12T14:04:20\n" def test_creation_for_existing_file(self): """ Creation for a file that does exist with a given modified date. """ fname = Path(pth / "not_orso.ort") value = base.File(str(fname.absolute()), datetime.fromtimestamp(fname.stat().st_mtime)) assert value.file == str(fname) assert value.timestamp == datetime.fromtimestamp(fname.stat().st_mtime) def test_to_yaml_for_existing_file(self): """ Transformation to yaml a file that does exist with a given modified date. """ fname = Path(pth / "not_orso.ort") value = base.File(str(fname.absolute()), datetime.fromtimestamp(fname.stat().st_mtime)) assert ( value.to_yaml() == f"file: {str(fname)}\n" + "timestamp: " + f"{datetime.fromtimestamp(fname.stat().st_mtime).isoformat()}\n" ) def test_creation_for_existing_file_no_mod_time(self): """ Transformation to yaml a file that does exist without a given modified date. """ fname = Path(pth / "not_orso.ort") value = base.File(str(fname.absolute()), None) assert value.file == str(fname) assert value.timestamp == datetime.fromtimestamp(fname.stat().st_mtime) def test_to_yaml_for_existing_file_no_mod_time(self): """ Transformation to yaml a file that does exist without a given modified date. """ fname = Path(pth / "not_orso.ort") value = base.File(str(fname.absolute()), None) assert ( value.to_yaml() == "file: " + f"{str(fname)}\n" + "timestamp: " + f"{datetime.fromtimestamp(fname.stat().st_mtime).isoformat()}\n" ) def test_not_orso(self): with pytest.raises(base.NotOrsoCompatibleFileError, match="First line does not appear"): with open(pth / "not_orso.ort", "r") as f: orso.load_orso(f) ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/fileio/tests/test_data_source.py0000644000175100001770000003113614566104636022337 0ustar00runnerdocker""" Tests for fileio.data_source module """ import unittest from datetime import datetime from pathlib import Path from orsopy.fileio import Polarization, base, data_source pth = Path(__file__).absolute().parent class TestExperiment(unittest.TestCase): """ Testing the Experiment class. """ def test_creation(self): """ Creation with minimal set. """ value = data_source.Experiment("My First Experiment", "A Lab Instrument", datetime(1992, 7, 14), "x-ray") assert value.title == "My First Experiment" assert value.instrument == "A Lab Instrument" assert value.start_date == datetime(1992, 7, 14) assert value.probe == "x-ray" assert value.facility is None assert value.proposalID is None assert value.doi is None def test_to_yaml(self): """ Transformation to yaml with minimal set. """ value = data_source.Experiment("My First Experiment", "A Lab Instrument", datetime(1992, 7, 14), "x-ray") assert ( value.to_yaml() == "title: My First Experiment\n" + "instrument: A Lab Instrument\nstart_date: 1992-07-14T00:00:00" + "\nprobe: x-ray\n" ) def test_creation_optionals(self): """ Creation with optionals. """ value = data_source.Experiment( "My First Neutron Experiment", "TAS8", datetime(1992, 7, 14), "neutron", facility="Risoe", proposalID="abc123", doi="10.0000/abc1234", ) assert value.title == "My First Neutron Experiment" assert value.instrument == "TAS8" assert value.start_date == datetime(1992, 7, 14) assert value.probe == "neutron" assert value.facility == "Risoe" assert value.proposalID == "abc123" assert value.doi == "10.0000/abc1234" def test_to_yaml_optionals(self): """ Transformation to yaml with optionals. """ value = data_source.Experiment( "My First Neutron Experiment", "TAS8", datetime(1992, 7, 14), "neutron", facility="Risoe", proposalID="abc123", doi="10.0000/abc1234", ) assert value.to_yaml() == ( "title: My First Neutron Experiment\n" "instrument: TAS8\nstart_date: 1992-07-14T00:00:00" "\nprobe: neutron\nfacility: Risoe\nproposalID: " "abc123\ndoi: 10.0000/abc1234\n" ) class TestSample(unittest.TestCase): """ Testing for the Sample class. """ def test_creation(self): """ Creation with a minimal set. """ value = data_source.Sample("A Perfect Sample") assert value.name == "A Perfect Sample" assert value.category is None assert value.composition is None assert value.description is None assert value.size is None assert value.environment is None assert value.sample_parameters is None def test_to_yaml(self): """ Transformation to yaml with a minimal set. """ value = data_source.Sample("A Perfect Sample") assert value.to_yaml() == "name: A Perfect Sample\n" def test_creation_optionals(self): """ Creation with a optionals. """ value = data_source.Sample( "A Perfect Sample", category="solid/gas", composition="Si | SiO2(20 A) | Fe(200 A) | air(beam side)", description="The sample is without flaws", environment=["Temperature cell"], size=base.ValueVector(1.0, 2.0, 3.0, "mm"), sample_parameters={"a": base.Value(13.4)}, ) assert value.name == "A Perfect Sample" assert value.category == "solid/gas" assert value.composition == "Si | SiO2(20 A) | " + "Fe(200 A) | air(beam side)" assert value.description == "The sample is without flaws" assert value.size == base.ValueVector(1.0, 2.0, 3.0, "mm") assert value.environment == ["Temperature cell"] assert value.sample_parameters == {"a": base.Value(13.4)} def test_to_yaml_optionals(self): """ Transformation to yaml with optionals. """ value = data_source.Sample( "A Perfect Sample", category="solid/gas", composition="Si | SiO2(20 A) | Fe(200 A) | air(beam side)", description="The sample is without flaws", environment=["Temperature cell"], size=base.ValueVector(1.0, 2.0, 3.0, "mm"), sample_parameters={"a": base.Value(13.4)}, ) assert ( value.to_yaml() == "name: A Perfect Sample\ncategory: " + "solid/gas\ncomposition: Si | SiO2(20 A) | Fe(200 A) | air" + "(beam side)\ndescription: The sample is without flaws\n" + "size: {x: 1.0, y: 2.0, z: 3.0, unit: mm}\n" + "environment:\n- Temperature cell\n" + "sample_parameters:\n a: {magnitude: 13.4}\n" ) class TestDataSource(unittest.TestCase): """ Tests for the DataSource class. """ def test_creation(self): """ Creation with only default. """ inst = data_source.InstrumentSettings(base.Value(0.25, unit="deg"), base.ValueRange(2, 20, unit="angstrom")) df = [base.File("1.nx.hdf", datetime.now()), base.File("2.nx.hdf", datetime.now())] m = data_source.Measurement(inst, df, scheme="angle-dispersive") value = data_source.DataSource( base.Person("A Person", "Some Uni"), data_source.Experiment("My First Experiment", "A Lab Instrument", datetime(1992, 7, 14), "x-ray"), data_source.Sample("A Perfect Sample"), m, ) assert value.owner.name == "A Person" assert value.owner.affiliation == "Some Uni" assert value.experiment.title == "My First Experiment" assert value.experiment.instrument == "A Lab Instrument" assert value.experiment.start_date == datetime(1992, 7, 14) assert value.experiment.probe == "x-ray" assert value.sample.name == "A Perfect Sample" class TestInstrumentSettings(unittest.TestCase): """ Tests for the InstrumentSettings class. """ def test_creation(self): """ Creation with minimal settings. """ value = data_source.InstrumentSettings(base.Value(4.0, "deg"), base.ValueRange(2.0, 12.0, "angstrom"),) assert value.incident_angle.magnitude == 4.0 assert value.incident_angle.unit == "deg" assert value.wavelength.min == 2.0 assert value.wavelength.max == 12.0 assert value.wavelength.unit == "angstrom" assert value.polarization is Polarization.unpolarized assert value.configuration is None def test_to_yaml(self): """ Transformation to yaml with minimal set. """ value = data_source.InstrumentSettings(base.Value(4.0, "deg"), base.ValueRange(2.0, 12.0, "angstrom"),) assert value.to_yaml() == ( "incident_angle: {magnitude: 4.0, unit: deg}\n" "wavelength: {min: 2.0, max: 12.0, unit: angstrom}\n" "polarization: unpolarized\n" ) def test_creation_config_and_polarization(self): """ Creation with optional items. """ value = data_source.InstrumentSettings( base.Value(4.0, "deg"), base.ValueRange(2.0, 12.0, "angstrom"), polarization="po", configuration="liquid surface", ) assert value.incident_angle.magnitude == 4.0 assert value.incident_angle.unit == "deg" assert value.wavelength.min == 2.0 assert value.wavelength.max == 12.0 assert value.wavelength.unit == "angstrom" assert value.polarization == data_source.Polarization.po assert value.configuration == "liquid surface" def test_to_yaml_config_and_polarization(self): """ Transformation to yaml with optional items. """ value = data_source.InstrumentSettings( base.Value(4.0, "deg"), base.ValueRange(2.0, 12.0, "angstrom"), polarization="po", configuration="liquid surface", ) assert ( value.to_yaml() == "incident_angle: {magnitude: 4.0, unit: deg}\n" + "wavelength: {min: 2.0, max: 12.0, unit: angstrom}\n" + "polarization: po\n" + "configuration: liquid surface\n" ) def test_wrong_polarization(self): with self.assertWarns(RuntimeWarning): data_source.InstrumentSettings( base.Value(4.0, "deg"), base.ValueRange(2.0, 12.0, "angstrom"), polarization="p", ) class TestMeasurement(unittest.TestCase): """ Tests for the Measurement class. """ def test_creation(self): """ Creation with minimal set. """ fname = pth / "not_orso.ort" value = data_source.Measurement( data_source.InstrumentSettings(base.Value(4.0, "deg"), base.ValueRange(2.0, 12.0, "angstrom"),), [base.File(str(fname), None)], ) assert value.instrument_settings.incident_angle.magnitude == 4.0 assert value.instrument_settings.incident_angle.unit == "deg" assert value.instrument_settings.wavelength.min == 2.0 assert value.instrument_settings.wavelength.max == 12.0 assert value.instrument_settings.wavelength.unit == "angstrom" assert value.data_files[0].file == str(pth / "not_orso.ort") assert value.data_files[0].timestamp == datetime.fromtimestamp(fname.stat().st_mtime) def test_to_yaml(self): """ Transform to yaml with minimal set. """ fname = pth / "not_orso.ort" value = data_source.Measurement( data_source.InstrumentSettings(base.Value(4.0, "deg"), base.ValueRange(2.0, 12.0, "angstrom"),), [base.File(str(fname), None)], ) assert value.to_yaml() == ( "instrument_settings:\n" " incident_angle: {magnitude: 4.0, unit: deg}\n" " wavelength: {min: 2.0, max: 12.0, unit: angstrom}\n" " polarization: unpolarized\n" "data_files:\n" f"- file: {str(fname.absolute())}\n" f" timestamp: {datetime.fromtimestamp(fname.stat().st_mtime).isoformat()}\n" ) def test_creation_optionals(self): """ Creation with optionals. """ fname0 = pth / "not_orso.ort" fname1 = pth / "test_base.py" value = data_source.Measurement( data_source.InstrumentSettings(base.Value(4.0, "deg"), base.ValueRange(2.0, 12.0, "angstrom"),), [base.File(str(fname0), None)], [base.File(str(fname1), None)], ) assert value.instrument_settings.incident_angle.magnitude == 4.0 assert value.instrument_settings.incident_angle.unit == "deg" assert value.instrument_settings.wavelength.min == 2.0 assert value.instrument_settings.wavelength.max == 12.0 assert value.instrument_settings.wavelength.unit == "angstrom" assert value.data_files[0].file == str(fname0) assert value.data_files[0].timestamp == datetime.fromtimestamp(fname0.stat().st_mtime) assert value.additional_files[0].file == str(fname1) assert value.additional_files[0].timestamp == datetime.fromtimestamp(fname1.stat().st_mtime) def test_to_yaml_optionals(self): """ Transform to yaml with optionals. """ fname0 = pth / "not_orso.ort" fname1 = pth / "test_base.py" value = data_source.Measurement( data_source.InstrumentSettings(base.Value(4.0, "deg"), base.ValueRange(2.0, 12.0, "angstrom"),), [base.File(str(fname0), None)], [base.File(str(fname1), None)], "energy-dispersive", ) cmpstr = ( "instrument_settings:\n" " incident_angle: {magnitude: 4.0, unit: deg}\n" " wavelength: {min: 2.0, max: 12.0, unit: angstrom}\n" " polarization: unpolarized\n" "data_files:\n" f"- file: {str(fname0.absolute())}\n" f" timestamp: {datetime.fromtimestamp(fname0.stat().st_mtime).isoformat()}\n" "additional_files:\n" f"- file: {str(fname1.absolute())}\n" f" timestamp: {datetime.fromtimestamp(fname1.stat().st_mtime).isoformat()}\n" "scheme: energy-dispersive\n" ) assert cmpstr == value.to_yaml() ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/fileio/tests/test_example.ort0000644000175100001770000000517714566104636021663 0ustar00runnerdocker# # ORSO reflectivity data file | 0.1 standard | YAML encoding | https://www.reflectometry.org/ # data_source: # owner: # name: T. Proposer # affiliation: The Institute (TI) # contact: t_proposer@institute.org # experiment: # facility: Paul Scherrer Institut, SINQ # ID: 2020 0304 # start_date: 2021-05-12 # title: Generation of input for formatting purposes # instrument: Amor # probe: neutron # sample: # name: Ni1000 # description: | # amb: air # layer: Ni, thickness 100 nm # sub: Si # measurement: # scheme: angle- and energy-dispersive # instrument_settings: # sample_rotation: # alias: mu # unit: deg # value: 0.7 # detector_rotation: # alias: mu # unit: deg # value: 1.4 # incident_angle: # unit: deg # min: 0.4 # max: 1.0 # resolution: # type: constant # unit: deg # value: 0.01 # wavelength: # unit: angstrom # min: 3.0 # max: 12.5 # resolution: # type: proportional # value: 0.022 # Delta lambda / lambda # polarization: po # data_files: # - file : amor2020n001925.hdf # timestamp : 2020-02-03T14:27:45+01:00 # - file : amor2020n001926.hdf # timestamp : 2020-02-03T14:37:15+01:00 # - file : amor2020n001927.hdf # timestamp : 2020-02-03T14:27:02+01:00 # additional_files: # - file : amor2020n001064.hdf # timestamp : 2020-02-02T15:38:17+01:00 # reduction: # software: {name: eos.py} # call : eos.py -Y 2020 -n 1925-1927 -y 9,55 ni1000 -O -0.2 -r 1064 -s 1 -i -a 0.005 -e # comment: # corrections performed by normalisation to measurement on reference sample # corrections: # - footprint # - incident intensity # - detector efficiency # columns: # - {name: Qz, unit: 1/angstrom, dimension: WW transfer} # - {name: R, dimension: reflectivity} # - {error_of: R} # - {error_of: Qz, error_type: resolution} # data_set: spin_up # # Qz RQz sR sQ 1.03563296e-02 3.88100068e+00 4.33909068e+00 5.17816478e-05 1.06717294e-02 1.16430511e+01 8.89252719e+00 5.33586471e-05 ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/fileio/tests/test_example2.ort0000644000175100001770000000564314566104636021743 0ustar00runnerdocker# # ORSO reflectivity data file | 0.1 standard | YAML encoding | https://www.reflectometry.org/ # data_source: # owner: # name: T. Proposer # affiliation: The Institute (TI) # contact: t_proposer@institute.org # experiment: # facility: Paul Scherrer Institut, SINQ # ID: 2020 0304 # start_date: 2021-05-12 # title: Generation of input for formatting purposes # instrument: Amor # probe: neutron # sample: # name: Ni1000 # description: air | material Ni, thickness 100 nm | Si # measurement: # scheme: angle- and energy-dispersive # instrument_settings: # sample_rotation: # alias: mu # unit: deg # value: 0.7 # detector_rotation: # alias: mu # unit: deg # value: 1.4 # incident_angle: # unit: deg # min: 0.4 # max: 1.0 # resolution: # type: constant # unit: deg # value: 0.01 # wavelength: # unit: angstrom # min: 3.0 # max: 12.5 # resolution: # type: proportional # value: 0.022 # Delta lambda / lambda # polarization: po # data_files: # - file : amor2020n001925.hdf # timestamp : 2020-02-03T14:27:45 # - file : amor2020n001926.hdf # timestamp : 2020-02-03T14:37:15 # - file : amor2020n001927.hdf # timestamp : 2020-02-03T14:27:02 # references: # - file : amor2020n001064.hdf # timestamp : 2020-02-02T15:38:17 # reduction: # software: {name: eos.py} # call : eos.py -Y 2020 -n 1925-1927 -y 9,55 ni1000 -O -0.2 -r 1064 -s 1 -i -a 0.005 -e # comment: # corrections performed by normalisation to measurement on reference sample # corrections: # - footprint # - incident intensity # - detector efficiency # columns: # - {name: Qz, unit: 1/angstrom, dimension: WW transfer} # - {name: R, dimension: reflectivity} # - {error_of: R} # - {error_of: Qz, error_type: resolution} # data_set: spin_up # # Qz RQz sR sQ 1.03563296e-02 3.88100068e+00 4.33909068e+00 5.17816478e-05 1.06717294e-02 1.16430511e+01 8.89252719e+00 5.33586471e-05 # data_set: spin_down # data_source: # measurement: # instrument_settings: # polarization: mo 1.03563296e-02 3.88100068e+00 4.33909068e+00 5.17816478e-05 1.06717294e-02 1.16430511e+01 8.89252719e+00 5.33586471e-05 1.03563296e-02 3.88100068e+00 4.33909068e+00 5.17816478e-05 1.06717294e-02 1.16430511e+01 8.89252719e+00 5.33586471e-05 ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/fileio/tests/test_model_language.py0000644000175100001770000003652414566104636023017 0ustar00runnerdocker""" Tests for fileio.model_language module """ # pylint: disable=R0201 import unittest from datetime import datetime from os.path import join as pjoin import pytest from orsopy.fileio import ComplexValue, Value from orsopy.fileio import model_language as ml class TestMaterial(unittest.TestCase): def test_empty(self): with self.assertRaises(ValueError): mat = ml.Material() mat.resolve_defaults({}) def test_values(self): m = ml.Material(formula="Fe2O3", mass_density={"magnitude": 7.0, "unit": "g/cm^3"}) assert m.mass_density == Value(7.0, "g/cm^3") def test_default(self): defaults = ml.ModelParameters( mass_density_unit="g/cm^3", number_density_unit="1/nm^3", sld_unit="1/angstrom^2", magnetic_moment_unit="muB", ) m = ml.Material(formula="Fe2O3", mass_density=7.0, number_density=0.15, sld=6.3e-6, magnetic_moment=3.4) m.resolve_defaults(defaults) assert m.mass_density == Value(7.0, "g/cm^3") assert m.number_density == Value(0.15, "1/nm^3") assert m.sld == Value(6.3e-6, "1/angstrom^2") assert m.magnetic_moment == Value(3.4, "muB") m = ml.Material( formula="Fe2O3", mass_density=Value(7.0), number_density=Value(0.15), sld=ComplexValue(6.3e-6), magnetic_moment=Value(3.4), ) m.resolve_defaults(defaults) def test_density_lookup_elements(self): # no lookup case m = ml.Material(sld=Value(4e-6, "1/angstrom^3")) m.generate_density() # single element lookup case for element in ["Co", "Ni", "Si", "C"]: m = ml.Material(formula=element) m.generate_density() # repeat for caching m = ml.Material(formula=element) m.generate_density() assert m.number_density is not None assert m.comment.startswith("density from ORSO SLD db ID") # mixed element lookup case for element in ["Co0.8Cr0.2Fe0.1", "Ni3.4O5.4", "SiC4.3425"]: m = ml.Material(formula=element) m.generate_density() assert m.number_density is not None assert m.comment == "density from average element density from ORSO SLD db" def test_sld(self): m = ml.Material(sld=ComplexValue(3.4e-6, -2e-6, "1/angstrom^2")) assert m.get_sld() == (3.4e-6 - 2e-6j) m = ml.Material(formula="Si", mass_density=Value(2.33, "g/cm^3")) self.assertAlmostEqual(m.get_sld().real, 2.07371e-6, 5) self.assertAlmostEqual(m.get_sld().imag, -0.00002e-6, 5) m = ml.Material(formula="Si", number_density=Value(0.04996026, "1/angstrom^3")) self.assertAlmostEqual(m.get_sld().real, 2.07371e-6, 5) self.assertAlmostEqual(m.get_sld().imag, -0.00002e-6, 5) m = ml.Material(formula="Si", number_density=Value(49.96026, "1/nm^3")) self.assertAlmostEqual(m.get_sld().real, 2.07371e-6, 5) self.assertAlmostEqual(m.get_sld().imag, -0.00002e-6, 5) m = ml.Material(formula="Si") assert m.get_sld() == (0.0j) def test_to_yaml(self): m = ml.Material(sld=ComplexValue(3.4e-6, -2e-6, "1/angstrom^2")) assert m.to_yaml() == "sld: {real: 3.4e-06, imag: -2.0e-06, unit: 1/angstrom^2}\n" m = ml.Material( formula="Si", mass_density=Value(2.33, "g/cm^3"), number_density=Value(0.04996026, "1/angstrom^3"), magnetic_moment=1.0, ) assert m.to_yaml() == ( "formula: Si\n" "mass_density: {magnitude: 2.33, unit: g/cm^3}\n" "number_density: {magnitude: 0.04996026, unit: 1/angstrom^3}\n" "magnetic_moment: 1.0\n" ) class TestComposit(unittest.TestCase): def test_wrong_value(self): with pytest.warns(RuntimeWarning): ml.Composit(composition="123") def test_resolution(self): materials = {"Si": ml.Material(formula="Si")} c = ml.Composit({"air": 0.3, "water": 0.3, "Si": 0.2, "Co": 0.1}) c.resolve_names(materials) for key in ["air", "water", "Si", "Co"]: assert key in c._composition_materials def test_defaults(self): defaults = ml.ModelParameters( mass_density_unit="g/cm^3", number_density_unit="1/nm^3", sld_unit="1/angstrom^2", magnetic_moment_unit="muB", ) materials = { "Si": ml.Material(formula="Fe2O3", mass_density=7.0, number_density=0.15, sld=6.3e-6, magnetic_moment=3.4) } c = ml.Composit({"Si": 1.0}) c.resolve_names(materials) c.resolve_defaults(defaults) m = materials["Si"] assert m.mass_density == Value(7.0, "g/cm^3") assert m.number_density == Value(0.15, "1/nm^3") assert m.sld == Value(6.3e-6, "1/angstrom^2") assert m.magnetic_moment == Value(3.4, "muB") def test_density_lookup_elements(self): materials = {"Si": ml.Material(sld=Value(2.0e-6, "1/angstrom^2"))} c = ml.Composit({"Si": 0.5}) c.resolve_names(materials) c.generate_density() self.assertAlmostEqual(c.get_sld(), 1.0e-6) def test_to_yaml(self): c = ml.Composit({"air": 0.3, "water": 0.3, "Si": 0.2, "Co": 0.1}) assert c.to_yaml() == "composition:\n air: 0.3\n water: 0.3\n Si: 0.2\n Co: 0.1\n" class TestLayer(unittest.TestCase): # TODO: This test case fails. Value does not enforce float, should be fixed. # def test_wrong_value(self): # with self.assertRaises(ValueError): # ml.Layer(thickness='abc') def test_empty(self): with self.assertRaises(ValueError): lay = ml.Layer() lay.resolve_names({}) def test_resolution(self): materials = {"Si": ml.Material(formula="Si")} lay = ml.Layer(composition={"air": 0.3, "water": 0.3, "Si": 0.2, "Co": 0.1}) lay.resolve_names(materials) for key in ["air", "water", "Si", "Co"]: assert key in lay._composition_materials lay = ml.Layer(material="Si") lay.resolve_names(materials) assert lay.material is materials["Si"] lay = ml.Layer(material="air") lay.resolve_names(materials) assert lay.material is ml.SPECIAL_MATERIALS["air"] lay = ml.Layer(material=materials["Si"]) lay.resolve_names(materials) assert lay.material is materials["Si"] c = ml.Composit({"Si": 1.0}) lay = ml.Layer(material=c) lay.resolve_names(materials) assert lay.material is c lay = ml.Layer(material="Si") lay.resolve_names({}) assert lay.material.formula == "Si" def test_defaults(self): defaults = ml.ModelParameters( mass_density_unit="g/cm^3", number_density_unit="1/nm^3", sld_unit="1/angstrom^2", magnetic_moment_unit="muB", ) lay = ml.Layer(material=ml.Material(sld=2.0e-6)) lay.resolve_defaults(defaults) assert lay.thickness == Value(0.0, defaults.length_unit) assert lay.roughness == defaults.roughness assert lay.material.sld.unit == defaults.sld_unit lay = ml.Layer(material=ml.Material(sld=Value(2.0e-6)), thickness=31.2, roughness=1.3) lay.resolve_defaults(defaults) assert lay.thickness == Value(31.2, defaults.length_unit) assert lay.roughness == Value(1.3, defaults.length_unit) assert lay.material.sld.unit == defaults.sld_unit lay = ml.Layer( material=ml.Material(sld=Value(2.0e-6, defaults.sld_unit)), thickness=Value(31.2), roughness=Value(1.3) ) lay.resolve_defaults(defaults) assert lay.thickness == Value(31.2, defaults.length_unit) assert lay.roughness == Value(1.3, defaults.length_unit) lay = ml.Layer(composition={"Si": 1.0}) lay.resolve_names({"Si": ml.Material(sld=2.0e-6)}) lay.resolve_defaults(defaults) assert lay._composition_materials["Si"].sld.unit == defaults.sld_unit def test_material_mixing(self): lay = ml.Layer(composition={"Si": 1.0}) lay.resolve_names({"Si": ml.Material(sld=Value(2.0e-6, unit="1/angstrom^2"))}) lay.generate_material() assert isinstance(lay.material, ml.Material) assert lay.material.sld == ComplexValue(2.0e-6, 0.0, unit="1/angstrom^2") class TestSubStack(unittest.TestCase): def test_empty(self): empty = ml.SubStack.empty() with self.assertRaises(ValueError): empty.resolve_names({}) def test_resolution(self): s = ml.SubStack(stack="air | b 13 |c|d") resolvable_items = { "d": ml.Layer(material=ml.Material(sld=Value(2e-6, "1/angstrom^2"))), "b": ml.Material(formula="Co"), "c": ml.Composit({"b": 1.0}), } s.resolve_names(resolvable_items) assert len(s.sequence) == 4 assert s.sequence[0] == ml.Layer(thickness=0.0, material=ml.SPECIAL_MATERIALS["air"]) assert s.sequence[1] == ml.Layer(thickness=13.0, material=ml.Material(formula="Co")) assert s.sequence[2] == ml.Layer(thickness=0.0, material=ml.Composit({"b": 1.0})) assert s.sequence[3] == resolvable_items["d"] s = ml.SubStack(stack="air | 2( b 13 | c 5)|d") s.resolve_names(resolvable_items) assert len(s.sequence) == 3 assert s.sequence[0] == ml.Layer(thickness=0.0, material=ml.SPECIAL_MATERIALS["air"]) assert s.sequence[1] == ml.SubStack( repetitions=2, stack="b 13 | c 5", sequence=[ ml.Layer(thickness=13.0, material=ml.Material(formula="Co")), ml.Layer(thickness=5.0, material=ml.Composit(composition={"b": 1.0})), ], ) assert s.sequence[2] == resolvable_items["d"] s = ml.SubStack(sequence=[ml.Layer(thickness=13.0, material="b"), ml.Layer(thickness=5.0, material="c")]) s.resolve_names(resolvable_items) assert s.sequence == [ ml.Layer(thickness=13.0, material=ml.Material(formula="Co")), ml.Layer(thickness=5.0, material=ml.Composit(composition={"b": 1.0})), ] def test_defaults(self): defaults = ml.ModelParameters( mass_density_unit="g/cm^3", number_density_unit="1/nm^3", sld_unit="1/angstrom^2", magnetic_moment_unit="muB", ) s = ml.SubStack(sequence=[ml.Layer(thickness=13.0, material=ml.Material(formula="Co"))]) s.resolve_defaults(defaults) assert s.sequence[0].thickness == Value(13.0, defaults.length_unit) def test_resolve_layers(self): resolvable_items = { "d": ml.Layer(material=ml.Material(sld=Value(2e-6, "1/angstrom^2"))), "b": ml.Material(formula="Co"), "c": ml.Composit({"b": 1.0}), "e": ml.Layer(composition={"b": 1.0}), } s = ml.SubStack(stack="air | 2( b 13 | c 5)|d|e") s.resolve_names(resolvable_items) lays = s.resolve_to_layers() assert len(lays) == 7 class TestSampleModel(unittest.TestCase): def test_resolvable_items(self): sub_stacks = {"a": ml.SubStack(stack="b")} layers = {"b": ml.Layer(thickness=13.4, material="c")} materials = {"c": ml.Material(sld=13.4)} composits = {"d": ml.Composit({"c": 1.0})} sm = ml.SampleModel( stack="c|a|c", sub_stacks=sub_stacks, layers=layers, materials=materials, composits=composits ) res = sm.resolvable_items assert list(res.keys()) == ["a", "b", "c", "d"] assert list(res.values()) == [sub_stacks["a"], layers["b"], materials["c"], composits["d"]] def test_duplicate_name(self): with pytest.warns(UserWarning): ml.SampleModel( stack="c|a|c", layers={"a": ml.Layer(thickness=13.4, material="c")}, materials={"a": ml.Material(sld=13.4)}, ) def test_resolve_stack(self): defaults = ml.ModelParameters( mass_density_unit="g/cm^3", number_density_unit="1/nm^3", sld_unit="1/angstrom^2", magnetic_moment_unit="muB", length_unit="nm", roughness=Value(0.3, "nm"), ) sub_stacks = {"a": ml.SubStack(stack="b")} layers = {"b": ml.Layer(thickness=13.4, material="c")} materials = {"c": ml.Material(sld=13.4)} composits = {"d": ml.Composit({"c": 1.0})} sm = ml.SampleModel( stack="c|2(a|c 15)|d 14|c", sub_stacks=sub_stacks, layers=layers, materials=materials, composits=composits, globals=defaults, ) stack = sm.resolve_stack() subs = ml.SubStack(repetitions=2, stack="a|c 15") subs.resolve_names({"a": sub_stacks["a"], "c": materials["c"]}) subs.resolve_defaults(defaults) assert len(stack) == 4 assert stack[0] == ml.Layer( thickness=ml.Value(0.0, "nm"), roughness=defaults.roughness, material=materials["c"] ) assert stack[1] == subs assert stack[2] == ml.Layer( thickness=ml.Value(14.0, "nm"), roughness=defaults.roughness, material=composits["d"] ) assert stack[3] == ml.Layer( thickness=ml.Value(0.0, "nm"), roughness=defaults.roughness, material=materials["c"] ) sm = ml.SampleModel("Si") stack = sm.resolve_stack() assert len(stack) == 1 assert stack[0] == ml.Layer( ml.Value(0.0, "nm"), roughness=defaults.roughness, material=ml.Material(formula="Si") ) def test_resolve_to_layers(self): defaults = ml.ModelParameters( mass_density_unit="g/cm^3", number_density_unit="1/nm^3", sld_unit="1/angstrom^2", magnetic_moment_unit="muB", length_unit="nm", roughness=Value(0.3, "nm"), ) sub_stacks = {"a": ml.SubStack(stack="b")} layers = {"b": ml.Layer(thickness=13.4, material="c"), "b2": ml.Layer(thickness=2.0, composition={"c": 1.0})} materials = {"c": ml.Material(sld=13.4)} composits = {"d": ml.Composit({"c": 1.0})} sm = ml.SampleModel( stack="c|2(a|c 15)|b|b2|d 14|Si", sub_stacks=sub_stacks, layers=layers, materials=materials, composits=composits, globals=defaults, ) mSi = ml.Material(formula="Si") mSi.generate_density() ls = sm.resolve_to_layers() assert len(ls) == 9 assert ls[0] == ml.Layer(thickness=ml.Value(0.0, "nm"), roughness=defaults.roughness, material=materials["c"]) assert ls[1] == ls[3] assert ls[2] == ls[4] assert ls[5] == ml.Layer(thickness=ml.Value(13.4, "nm"), roughness=defaults.roughness, material=materials["c"]) assert ls[6] == ml.Layer( thickness=ml.Value(2.0, "nm"), roughness=defaults.roughness, material=ml.Material(sld=ComplexValue(13.4, 0.0, "1/angstrom^2"), comment="composition material: 1.0xc"), composition={"c": 1.0}, ) assert ls[7] == ml.Layer(thickness=ml.Value(14.0, "nm"), roughness=defaults.roughness, material=composits["d"]) assert ls[8] == ml.Layer(thickness=Value(0.0, "nm"), roughness=defaults.roughness, material=mSi) ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/fileio/tests/test_orso.py0000644000175100001770000003236514566104636021035 0ustar00runnerdocker""" Tests for fileio module """ import unittest from dataclasses import dataclass from datetime import datetime from io import BytesIO from pathlib import Path import h5py import numpy as np import pytest import yaml from orsopy import fileio as fileio from orsopy.fileio.base import (Column, File, Header, ORSOSchemaWarning, Person, Value, ValueRange, _read_header_data, _validate_header_data) from orsopy.fileio.data_source import DataSource, Experiment, InstrumentSettings, Measurement, Polarization, Sample from orsopy.fileio.orso import Orso, OrsoDataset from orsopy.fileio.reduction import Reduction, Software pth = Path(__file__).absolute().parent class TestOrso(unittest.TestCase): """ Testing the Orso class. """ def test_creation(self): """ Creation of Orso object. """ e = Experiment("Experiment 1", "ESTIA", datetime(2021, 7, 7, 16, 31, 10), "neutron") s = Sample("The sample") inst = InstrumentSettings(Value(4.0, "deg"), ValueRange(2.0, 12.0, "angstrom")) df = [File("README.rst", None)] m = Measurement(inst, df, scheme="angle-dispersive") p = Person("A Person", "Some Uni") ds = DataSource(p, e, s, m) soft = Software("orsopy", "0.0.1", "macOS-10.15") p2 = Person("Andrew McCluskey", "European Spallation Source") redn = Reduction(soft, datetime(2021, 7, 14, 10, 10, 10), p2, ["footprint", "background"]) cols = [Column("Qz", unit="1/angstrom"), Column("R")] value = Orso(ds, redn, cols, 0) ds = value.data_source dsm = ds.measurement assert ds.owner.name == "A Person" assert dsm.data_files[0].file == "README.rst" assert dsm.instrument_settings.incident_angle.magnitude == 4.0 assert dsm.instrument_settings.wavelength.min == 2.0 assert dsm.instrument_settings.wavelength.max == 12.0 assert value.reduction.software.name == "orsopy" assert value.reduction.software.version == "0.0.1" assert value.reduction.timestamp == datetime(2021, 7, 14, 10, 10, 10) assert value.columns[0].name == "Qz" assert value.columns[1].name == "R" assert value.data_set == 0 h = value.to_yaml() h = "\n".join( ["# ORSO reflectivity data file | 0.1 standard | YAML encoding" " | https://www.reflectometry.org/", h] ) g = yaml.safe_load_all(h) _validate_header_data([next(g)]) def test_creation_data_set1(self): """ Creation of Orso object with a non-zero data_set. """ e = Experiment("Experiment 1", "ESTIA", datetime(2021, 7, 7, 16, 31, 10), "neutron") s = Sample("The sample") inst = InstrumentSettings(Value(4.0, "deg"), ValueRange(2.0, 12.0, "angstrom")) df = [File("README.rst", None)] m = Measurement(inst, df, scheme="angle-dispersive") p = Person("A Person", "Some Uni") ds = DataSource(p, e, s, m) soft = Software("orsopy", "0.0.1", "macOS-10.15") p2 = Person("Andrew McCluskey", "European Spallation Source") redn = Reduction(soft, datetime(2021, 7, 14, 10, 10, 10), p2, ["footprint", "background"]) cols = [Column("Qz", unit="1/angstrom"), Column("R")] value = Orso(ds, redn, cols, 1) dsm = value.data_source.measurement assert value.data_source.owner.name == "A Person" assert dsm.data_files[0].file == "README.rst" assert value.reduction.software.name == "orsopy" assert value.columns[0].name == "Qz" assert value.data_set == 1 # check that data_set can also be a string. value = Orso(ds, redn, cols, "fokdoks") assert value.data_set == "fokdoks" # don't want class construction coercing a str to an int value = Orso(ds, redn, cols, "1") assert value.data_set == "1" def test_repr(self): ds = fileio.Orso.empty() repr(ds) def test_write_read(self): # test write and read of multiple datasets info = fileio.Orso.empty() info2 = fileio.Orso.empty() data = np.zeros((100, 3)) data[:] = np.arange(100.0)[:, None] info.columns = [ fileio.Column("Qz", "1/angstrom"), fileio.Column("R"), fileio.ErrorColumn("R"), ] info2.columns = info.columns info.data_source.measurement.instrument_settings.polarization = fileio.Polarization.po info2.data_source.measurement.instrument_settings.polarization = fileio.Polarization.mo info.data_set = "up polarization" info2.data_set = "down polarization" info.data_source.comment = "test comment" info2.data_source.comment = "test comment" info2.data_source.sample.comment = "this is a comment" ds = fileio.OrsoDataset(info, data) ds2 = fileio.OrsoDataset(info2, data) info3 = fileio.Orso( data_source=fileio.DataSource( sample=fileio.Sample(name="My Sample", category="solid", description="Something descriptive",), experiment=fileio.Experiment( title="Main experiment", instrument="Reflectometer", start_date=datetime.now(), probe="x-ray", ), owner=fileio.Person("someone", "important"), measurement=fileio.Measurement( instrument_settings=fileio.InstrumentSettings( incident_angle=fileio.Value(13.4, "deg"), wavelength=fileio.Value(5.34, "A"), ), data_files=["abc", "def", "ghi"], scheme="angle-dispersive", ), ), reduction=fileio.Reduction(software=fileio.Software("awesome orso")), data_set="Filled header", columns=info.columns, ) info3.data_source.measurement.references = ["more", "files"] info3.data_source.comment = None ds3 = fileio.OrsoDataset(info3, data) # .ort read/write fileio.save_orso([ds, ds2, ds3], "test.ort", comment="Interdiffusion") ls1, ls2, ls3 = fileio.load_orso("test.ort") assert ls1 == ds assert ls2 == ds2 assert ls3 == ds3 # .orb read/write fileio.save_nexus([ds, ds2, ds3], "test.orb", comment="Interdiffusion") ls1, ls2, ls3 = fileio.load_nexus("test.orb") assert ls1 == ds assert ls2 == ds2 assert ls3 == ds3 # test empty lines between datasets fileio.save_orso([ds, ds2, ds3], "test.ort", data_separator="\n\n") ls1, ls2, ls3 = fileio.load_orso("test.ort") assert ls1 == ds assert ls2 == ds2 assert ls3 == ds3 _read_header_data("test.ort", validate=True) with pytest.raises(ValueError): # test wrong data_separator characters fileio.save_orso([ds, ds2, ds3], "test.ort", data_separator="\na\n") def test_unique_dataset(self): # checks that data_set is unique on saving of OrsoDatasets info = Orso.empty() info.data_set = 0 info.columns = [Column("stuff")] * 4 info2 = Orso.empty() info2.data_set = 0 info2.columns = [Column("stuff")] * 4 ds = OrsoDataset(info, np.empty((2, 4))) ds2 = OrsoDataset(info2, np.empty((2, 4))) with pytest.raises(ValueError): fileio.save_orso([ds, ds2], "test_data_set.ort") with pytest.raises(ValueError): OrsoDataset(info, np.empty((2, 5))) def test_user_data(self): # test write and read of userdata info = fileio.Orso.empty() info.columns = [ fileio.Column("Qz", "1/angstrom"), fileio.Column("R"), fileio.ErrorColumn("R"), ] data = np.zeros((100, 3)) data[:] = np.arange(100.0)[:, None] info.ci = 1 info.foo = ["bar", 1, 2, 3.4] ds = fileio.OrsoDataset(info, data) fileio.save_orso([ds], "test2.ort") ls = fileio.load_orso("test2.ort") assert ls[0].info.user_data == info.user_data # create from dictionary info2 = fileio.Orso(**info.to_dict()) assert info2 == info # user data in sub-key info.data_source.test_entry = "test" fileio.save_orso([ds], "test2.ort") ls = fileio.load_orso("test2.ort") assert ls[0].info.user_data == info.user_data # create with keyword argument assert not hasattr(info2.data_source, "test_entry") ds_dict = info.data_source.to_dict() assert "test_entry" in ds_dict info2.data_source = fileio.DataSource.from_dict(ds_dict) assert hasattr(info2.data_source, "test_entry") def test_extra_elements(self): # if there are extra elements present in the ORT file they should still # be loadable. They won't be there as dataclass fields, but they'll be # visible as attributes. datasets = fileio.load_orso(pth / "test_example.ort") info = datasets[0].info assert hasattr(info.data_source.measurement.instrument_settings.incident_angle, "resolution") def test_save_numpy_scalar_dtypes(self): info = fileio.Orso.empty() info.data_source.measurement.instrument_settings.wavelength = Value(np.float64(10.0)) info.data_source.measurement.instrument_settings.incident_angle = Value(np.int32(2)) ds = fileio.orso.OrsoDataset(info, np.arange(20.0).reshape(10, 2)) # .ort test: fileio.save_orso([ds], "test_numpy.ort") ls = fileio.load_orso("test_numpy.ort") i_s = ls[0].info.data_source.measurement.instrument_settings assert i_s.wavelength.magnitude == 10.0 assert i_s.incident_angle.magnitude == 2 # .orb test: fileio.save_nexus([ds], "test_numpy.orb") ln = fileio.load_nexus("test_numpy.orb") i_n = ln[0].info.data_source.measurement.instrument_settings assert i_n.wavelength.magnitude == 10.0 assert i_n.incident_angle.magnitude == 2 def test_nxs_special_cases(self): @dataclass class TestNxs(Header): test: list test2: tuple test3: dict res = TestNxs([None, {"a": "b"}], ({"a": "b"},), {}) bio = BytesIO() with h5py.File(bio, "w") as f: res.to_nexus(f, name="test") res = TestNxs([None, set((1, 2, 43))], (None,), {"bc": "de"}) bio = BytesIO() with h5py.File(bio, "w") as f: with self.assertWarns(UserWarning): res.to_nexus(f, name="test") with self.assertWarns(ORSOSchemaWarning): res = TestNxs([None, {"a": "b"}], ({"a": "b"},), set((1, 2, 3))) bio = BytesIO() with h5py.File(bio, "w") as f: with self.assertWarns(UserWarning): res.to_nexus(f, name="test") class TestFunctions(unittest.TestCase): """ Tests for functionality in the Orso module. """ def test_make_empty(self): """ Creation of the empty Orso object. """ empty = Orso.empty() assert issubclass(empty.__class__, Orso) ds = empty.data_source assert ds.owner.name is None assert ds.experiment.title is None assert ds.experiment.instrument is None assert ds.experiment.start_date is None assert ds.experiment.probe is None assert ds.sample.name is None assert ds.measurement.instrument_settings.incident_angle.magnitude is None assert ds.measurement.instrument_settings.wavelength.magnitude is None assert ds.measurement.instrument_settings.polarization is Polarization.unpolarized assert ds.measurement.data_files == [] assert empty.reduction.software.name is None assert empty.reduction.software.version is None assert empty.reduction.software.platform is None assert empty.reduction.timestamp is None assert empty.reduction.creator is None assert ds.owner.affiliation is None assert ds.sample.name is None assert empty.reduction.corrections is None assert empty.reduction.creator is None assert empty.columns == [Column("Qz", "1/angstrom"), Column(name="R")] assert empty.data_set is None dct = empty.to_dict() _validate_header_data([dct]) def test_empty_to_yaml(self): """ Checking yaml string form empty Orso object. TODO: Fix once correct format is known. """ empty = Orso.empty() req = ( "data_source:\n" " owner:\n" " name: null\n" " affiliation: null\n" " experiment:\n" " title: null\n" " instrument: null\n" " start_date: null\n" " probe: null\n" " sample:\n" " name: null\n" " measurement:\n" " instrument_settings:\n" " incident_angle: {magnitude: null}\n" " wavelength: {magnitude: null}\n" " polarization: unpolarized\n" " data_files: []\n" "reduction:\n" " software: {name: null}\n" "columns:\n" "- {name: Qz, unit: 1/angstrom}\n" "- {name: R}\n" ) assert empty.to_yaml() == req ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/fileio/tests/test_reduction.py0000644000175100001770000001271714566104636022046 0ustar00runnerdocker""" Tests for fileio.reduction module """ import datetime import unittest from orsopy.fileio import base, reduction class TestSoftware(unittest.TestCase): """ Tests for the Software class. """ def test_creation(self): """ Creation of object with all arguments. """ value = reduction.Software("Reducer", "1.2.3", "Ubuntu-20.04") assert value.name == "Reducer" assert value.version == "1.2.3" assert value.platform == "Ubuntu-20.04" def test_to_yaml(self): """ Transform to yaml. """ value = reduction.Software("Reducer", "1.2.3", "Ubuntu-20.04") assert value.to_yaml() == "{name: Reducer, version: 1.2.3, platform: Ubuntu-20.04}\n" def test_no_name_to_yaml(self): """ Transform to yaml with no name. """ value = reduction.Software(None, "1.0.0", "WindowsXP") assert value.to_yaml() == "{name: null, version: 1.0.0, platform: WindowsXP}\n" class TestReduction(unittest.TestCase): """ Tests for the Reduction class. """ def test_creation(self): """ Creation of an reduction class with minimal options. """ value = reduction.Reduction( reduction.Software("Reducer", "1.2.3", "Ubuntu-20.04"), datetime.datetime(2021, 7, 7, 9, 11, 20), base.Person("A Person", "University"), ["footprint doi", "background"], ) assert value.software == reduction.Software("Reducer", "1.2.3", "Ubuntu-20.04") assert value.timestamp == datetime.datetime(2021, 7, 7, 9, 11, 20) assert value.creator == base.Person("A Person", "University") assert value.corrections == ["footprint doi", "background"] def test_to_yaml(self): """ Transform minimal options to yaml. """ value = reduction.Reduction( reduction.Software("Reducer", "1.2.3", "Ubuntu-20.04"), datetime.datetime(2021, 7, 7, 9, 11, 20), base.Person("A Person", "University"), ["footprint doi", "background"], ) assert ( value.to_yaml() == "software: {name: Reducer, version: 1.2.3, platform: Ubuntu-20.04}\n" + "timestamp: 2021-07-07T09:11:20\n" + "creator:\n name: A Person\n affiliation: University\n" + "corrections:\n- footprint doi\n- background\n" ) def test_call_to_yaml(self): """ Transform with call to yaml. """ value = reduction.Reduction( reduction.Software("Reducer", "1.2.3", "Ubuntu-20.04"), datetime.datetime(2021, 7, 7, 9, 11, 20), base.Person("A Person", "University"), ["footprint doi", "background"], call="sh myreducer.sh 1 0", ) assert value.to_yaml() == ( "software: {name: Reducer, version: 1.2.3, platform: Ubuntu-20.04}\n" "timestamp: 2021-07-07T09:11:20\n" "creator:\n name: A Person\n affiliation: University\n" "corrections:\n- footprint doi\n- background\ncall: " "sh myreducer.sh 1 0\n" ) def test_script_to_yaml(self): """ Transform with script to yaml. """ value = reduction.Reduction( reduction.Software("Reducer", "1.2.3", "Ubuntu-20.04"), datetime.datetime(2021, 7, 7, 9, 11, 20), base.Person("A Person", "University"), ["footprint doi", "background"], script="/home/user/user1/scripts/reducer.py", ) assert ( value.to_yaml() == "software: {name: Reducer, version: 1.2.3, platform: Ubuntu-20.04}\n" + "timestamp: 2021-07-07T09:11:20\n" + "creator:\n name: A Person\n affiliation: University\n" + "corrections:\n- footprint doi\n- background\nscript: " + "/home/user/user1/scripts/reducer.py\n" ) def test_computer_to_yaml(self): """ Transform with computer to yaml. """ value = reduction.Reduction( reduction.Software("Reducer", "1.2.3", "Ubuntu-20.04"), datetime.datetime(2021, 7, 7, 9, 11, 20), base.Person("A Person", "University"), ["footprint doi", "background"], computer="cluster.esss.dk", ) assert ( value.to_yaml() == "software: {name: Reducer, version: 1.2.3, platform: Ubuntu-20.04}\n" + "timestamp: 2021-07-07T09:11:20\n" + "creator:\n name: A Person\n affiliation: University\n" + "corrections:\n- footprint doi\n- background\ncomputer: " + "cluster.esss.dk\n" ) def test_binary_to_yaml(self): """ Transform with computer to yaml. """ value = reduction.Reduction( reduction.Software("Reducer", "1.2.3", "Ubuntu-20.04"), datetime.datetime(2021, 7, 7, 9, 11, 20), base.Person("A Person", "University"), ["footprint doi", "background"], binary="/home/users/user1/bin/file", ) assert ( value.to_yaml() == "software: {name: Reducer, version: 1.2.3, platform: Ubuntu-20.04}\n" + "timestamp: 2021-07-07T09:11:20\n" + "creator:\n name: A Person\n affiliation: University\n" + "corrections:\n- footprint doi\n- background\nbinary: " + "/home/users/user1/bin/file\n" ) ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/fileio/tests/test_schema.py0000644000175100001770000000366414566104636021313 0ustar00runnerdockerimport json import unittest from pathlib import Path import jsonschema import numpy as np import yaml from orsopy import fileio from orsopy.fileio.base import _read_header_data, _validate_header_data pth = Path(__file__).absolute().parent class TestSchema(unittest.TestCase): def test_example_ort(self): schema_pth = pth / ".." / "schema" / "refl_header.schema.json" with open(schema_pth, "r") as f: schema = json.load(f) dct_list, data, version = _read_header_data(pth / "test_example.ort", validate=True) assert data[0].shape == (2, 4) assert version == "0.1" # d contains datetime.datetime objects, which would fail the # jsonschema validation, so force those to be strings. modified_dct_list = [json.loads(json.dumps(dct, default=str)) for dct in dct_list] for dct in modified_dct_list: jsonschema.validate(dct, schema) # try a 2 dataset file dct_list, data, version = _read_header_data(pth / "test_example2.ort", validate=True) assert len(dct_list) == 2 assert dct_list[1]["data_set"] == "spin_down" assert data[1].shape == (4, 4) np.testing.assert_allclose(data[1][2:], data[0]) def test_empty_ort(self): test = fileio.Orso.empty() _validate_header_data([test.to_dict()]) def test_wrong_schema(self): with self.assertRaises(jsonschema.exceptions.ValidationError): _validate_header_data([{}]) test = fileio.Orso.empty() with self.assertRaises(jsonschema.exceptions.ValidationError): test.columns[0].unit = "test_fail_unit" _validate_header_data([test.to_dict()]) test.columns[0].unit = "1/nm" _validate_header_data([test.to_dict()]) with self.assertRaises(jsonschema.exceptions.ValidationError): test.columns[1].name = "NotRightColumn" _validate_header_data([test.to_dict()]) ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/fileio/typing_backport.py0000644000175100001770000000132314566104636021037 0ustar00runnerdocker""" Module for compatibility with Python <3.8. Requires the typing_extensions module to be installed. """ from typing import List, Tuple from typing_extensions import Literal def get_args(annotation): if annotation.__class__ is Literal.__class__: return annotation.__values__ return getattr(annotation, "__args__", ()) def get_origin(annotation): atype = type(annotation) if hasattr(annotation, "__origin__"): orig = annotation.__origin__ if orig is List: return list elif orig is Tuple: return tuple else: return orig elif annotation.__class__ is Literal.__class__: return Literal else: return atype ././@PaxHeader0000000000000000000000000000003400000000000010212 xustar0028 mtime=1708689843.3608463 orsopy-1.2.0/orsopy/slddb/0000755000175100001770000000000014566104663015110 5ustar00runnerdocker././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/slddb/__init__.py0000644000175100001770000000074714566104636017231 0ustar00runnerdocker""" Package for a database of Scattering Length Density data (SLD) for neutron and x-ray scattering. The query to the DB includes recalculation of SLD for needed radiation. Part of ORSO initiative, see: https://www.reflectometry.org/ Contributers: Artur Glavic """ __version__ = "1.0 beta7" try: from .database import SLDDB from .dbconfig import DB_FILE from .webapi import SLD_API except ModuleNotFoundError: pass else: api = SLD_API() ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/slddb/comparators.py0000644000175100001770000000553614566104636020025 0ustar00runnerdocker""" Classes to represent comparisons in SQLite queries. """ from abc import ABC, abstractmethod from .material import Formula class Comparator(ABC): def __init__(self, value, key=None): self.key = key self.value = value @abstractmethod def query_string(self): """ Return the SQL query string used when searching. Should contain one question mark for each argument that is used. """ @abstractmethod def query_args(self): """ Return the arguments used for the query. The number of arguments should be equal to the number of question marks returned by query_string. """ class GenericComparator(Comparator): """ Comparator used for the generic case. Makes a simple comparison based on the type of the argument. """ def query_string(self): if type(self.value) in (list, tuple): if len(self.value) == 0: return "" qstr = "(" qstr += " AND ".join([f"{self.key} LIKE ?" for _ in self.value]) qstr += ")" return qstr elif type(self.value) is str: return f"{self.key} LIKE ?" else: return f"{self.key} == ?" def query_args(self): if type(self.value) in (list, tuple): return [f"%%'{vi}'%%" for vi in self.value] elif type(self.value) is str: return [f"%%{self.value}%%"] else: return [self.value] class ExactString(Comparator): """ Perform an exact string comparison. """ def query_string(self): return f"{self.key} == ?" def query_args(self): return [self.value] class FormulaComparator(Comparator): """ Compare to formula string. """ def query_string(self): if type(self.value) is str and self.value.startswith("~"): return f"{self.key} LIKE ?" else: return f"{self.key} == ?" def query_args(self): if type(self.value) is str and self.value.startswith("~"): formula = Formula(self.value[1:]) return [f"%%{formula}%%"] else: formula = Formula(self.value) return [str(formula)] class FuzzyFloat(Comparator): """ Compare a float value against a range or +/-10% of given value. """ def query_string(self): try: float(self.value) except ValueError: return f"({self.key} >= ? and {self.key} <= ?)" else: return f"{self.key} == ?" def query_args(self): svalue = str(self.value) if svalue.startswith("~"): value = float(svalue[1:]) return [value * 0.9, value * 1.1] elif len(svalue.split("-")) == 2: return list(map(float, svalue.split("-"))) else: return [float(self.value)] ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/slddb/constants.py0000644000175100001770000000364114566104636017502 0ustar00runnerdocker""" Physical constants and conversion factors used in the package. The values given here have been taken from the CODATA Internationally recommended 2018 values of the Fundamental Physical Constants provided at https://physics.nist.gov/cuu/Constants/index.html """ u2g = 1.660_539_066_60e-24 # 1/N_Avogadro (g/mol => g/atom) h_eVs = 4.135_667_696e-15 # eV·s Planck's constant h_Js = 6.626_070_15e-34 # J·s Planck's constant m_n = 1.674_927_498_04e-27 # kg neutron mass c_ms = 299_792_458.0 # m/s speed of light # some conversion constants used kilo = 1e3 m2angstrom = 1e10 fm2angstrom = 1e-5 eV2J = h_Js / h_eVs r_e = 2.817_940_3262 # fm - classical electron radius r_e_angstrom = fm2angstrom * r_e # Å - classical electron radius sigma_to_b_1A = 5.0e-4 # fm/barn absorption at 1.0Å (sigma=4*pi*b/k) wavelength_for_b = ( h_Js / m_n / 2200.0 * m2angstrom ) # 1.798 Å (wavelength at 2200 m/s, the default for reported b-values) sigma_to_b = sigma_to_b_1A / wavelength_for_b # fm/barn absorption at 1.798Å (sigma=4*pi*b/k) E_to_lambda = h_eVs / kilo * c_ms * m2angstrom # keV·Å conversion x-ray energy to wavelength (h*c) muB = 9.274_010_0783e3 # kA/m ų - Bohr Magneton scaled to get kA/m from ij FU volume # # Non-fundamental constant derived values with yet undocumented origin # Transition energies from Deslattes, R.D.; # Deslattes, R.D., et al. Rev. Mod. Phys. 75, 35-99. (2003) # https://doi.org/10.1103/RevModPhys.75.35 Cu_kalpha1 = 8.04782 # keV Cu_kalpha2 = 8.02784 # keV Cu_kalpha = (2 * Cu_kalpha1 + Cu_kalpha2) / 3.0 # keV Mo_kalpha1 = 17.4793 # keV Mo_kalpha2 = 17.3743 # keV Mo_kalpha = (2 * Mo_kalpha1 + Mo_kalpha2) / 3.0 # keV rho_of_M = 2.853e-9 # Å^-2 from kA/m # Standard water densities for contrast matching calculations (25 C°) dens_H2O = 0.99707 # Density of heavy water, TSING-LIEN CHANG & LÜ-HO TUNG, Nature 163, page737 (1949) dens_D2O = 1.10440 # https://doi.org/10.1038/163737a0 ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/slddb/converters.py0000644000175100001770000003322014566104636017654 0ustar00runnerdocker""" Classes for conversion of specific data into sqlite types and back. """ import re from abc import ABC, abstractmethod from datetime import datetime from numpy import array, frombuffer from .comparators import FormulaComparator, FuzzyFloat, GenericComparator from .material import Formula SQLITE_TYPES = [int, float, str, bytes] SQLITE_STR = {int: "INT", float: "REAL", str: "TEXT", bytes: "BLOB"} class Converter(ABC): """ Base class for all other converters, can't be used stand alone. """ sql_type = "TEXT" # if subclass does not define the SQLite type assume TEXT for compatibility html_list = False # only used for types that require to query a list in html requests comparator = GenericComparator html_title = None @abstractmethod def __init__(self): "Converters is an abstract class" def validate(self, data): # Default behavior is to just try to convert. try: self.convert(data) except Exception: return False else: return True @abstractmethod def convert(self, data): """Converts data to SQLite format""" def revert(self, db_data): # Default behavior is to return the database data directly return db_data def revert_serializable(self, db_data): # generate json serialisable value, default is the normal value return self.revert(db_data) def html_input(self, field, value): # return a string containing the input key for html entry template if self.html_title: return ( f'' ) else: return f'' class CType(Converter): # converts between a python type and SQLite type def __init__(self, fromtype, dbtype, db_repstr=None): self._fromtype = fromtype if dbtype not in SQLITE_TYPES: raise TypeError("Type %s is not a valid SQLite type" % dbtype.__name__) if fromtype is float: self.comparator = FuzzyFloat self.html_title = "when searching: value|value+/-10%|range: 13.4|~13.4|13-14" self._dbtype = dbtype if db_repstr is None: self.sql_type = SQLITE_STR[dbtype] else: self.sql_type = db_repstr def convert(self, data): value = self._fromtype(data) return self._dbtype(value) def revert(self, db_data): if db_data is None: return None elif type(db_data) is not self._dbtype: raise ValueError( "Wrong type of database data %s, expected %s" % (type(db_data).__name__, self._dbtype.__name__) ) else: return self._fromtype(db_data) class CDate(Converter): sql_type = "TEXT" def __init__(self): pass def convert(self, data): if type(data) is datetime: return data.strftime("%Y-%m-%d %H:%M:%S") else: return data def revert(self, db_data): if db_data is not None: return datetime.strptime(db_data, "%Y-%m-%d %H:%M:%S") else: return None def revert_serializable(self, db_data): return db_data def html_input(self, field, value): return ( f'' ) class CFormula(Converter): comparator = FormulaComparator def __init__(self): pass def convert(self, data): res = Formula(data) return str(res) def revert(self, db_data): return db_data def html_input(self, field, value): return ( f'' '
🛈
' "Chemical formula of a compound can be provided in various ways. " "It will typically be a sequence of " "chemical elements followed each by a number.
Isotopes are written " "with the mass number N in square brackets. " "D is also accepted for H[2]." "
Repreating groups can be provided by a sub-formula in round brackets " "followed by a number of repetitions. " "
For organic molecules that exchange hydrogen atoms with their environment, " "such exchangeable hydrogens are written separately as Hx element." "
In searches the match is exect (besides re-ordering the elements), " "a rough search can be indicated by " "adding a tilde (~) before the formula.
Examples:
" "Fe2O3 / H[2]2O / H2(C2H4)4 / ~F" "
" ) class ValidatedString(CType): regex = None placeholder = "" def __init__(self): CType.__init__(self, str, str) def convert(self, data): if re.match(self.regex, data) is not None: return CType.convert(self, data) else: raise ValueError("Not a valid %s: %s" % (self.__class__.__name__[1:], data)) def html_input(self, field, value): return ( f'' ) class CUrl(ValidatedString): regex = re.compile( r"^https?://" # http:// or https:// r"(?:(?:[A-Z0-9](?:[A-Z0-9-]{0,61}[A-Z0-9])?\.)+(?:[A-Z]{2,6}\.?|[A-Z0-9-]{2,}\.?)|" # domain... r"localhost|" # localhost... r"\d{1,3}\.\d{1,3}\.\d{1,3}\.\d{1,3})" # ...or ip r"(?::\d+)?" # optional port r"(?:/?|[/?]\S+)$", re.IGNORECASE, ) placeholder = "http://www.your_website.net" # The user email gets encrypted, which does not allow verification on database level # class CMail(ValidatedString): # regex = re.compile(r'\b[A-Za-z0-9._%+-]+@[A-Za-z0-9.-]+\.[A-Z|a-z]{2,}\b', re.IGNORECASE) # placeholder = 'your.name@domain.net' # # def html_input(self, field, value): # return f'' class CMail(CType): placeholder = "your.name@domain.net" def __init__(self): CType.__init__(self, str, str) def html_input(self, field, value): return ( f'' ) class Cdoi(ValidatedString): regex = re.compile( r"^https://doi.org/" # https:// r"(?:(?:[A-Z0-9](?:[A-Z0-9-]{0,61}[A-Z0-9])?\.)+(?:[A-Z]{2,6}\.?|[A-Z0-9-]{2,}\.?)|" # domain... r"localhost|" # localhost... r"\d{1,3}\.\d{1,3}\.\d{1,3}\.\d{1,3})" # ...or ip r"(?::\d+)?" # optional port r"(?:/?|[/?]\S+)$", re.IGNORECASE, ) placeholder = "https://doi.org/your/ref" def convert(self, data): # if entry is just the doi value it is replaced by the url if data.startswith("http"): return ValidatedString.convert(self, data) else: return ValidatedString.convert(self, "https://doi.org/" + data) class Ccas(ValidatedString): regex = re.compile(r"\b[1-9][0-9]{1,5}-\d{2}-\d\b", re.IGNORECASE) placeholder = "xxxxxxx-yy-z" class CArray(Converter): # convert numpy array to bytest representation and back sql_type = "BLOB" def __init__(self, shape=None, ndim=None): self._shape = shape self._ndim = ndim def convert(self, data): adata = array(data) if self._shape is not None and adata.shape != self._shape: raise ValueError("Array shape should be %s" % str(self._shape)) if self._ndim is not None and data.ndim != self._ndim: raise ValueError("Array dimension should be %s" % self._ndim) type_char = data.dtype.char.encode("ascii") dim = str(data.ndim).encode("ascii") pre_chars = type_char + dim if data.ndim != 1: # for arrays >1d store the array shape before the data # first store the length of the shape string and then # the string itself shapestr = str(data.shape).encode("ascii") shapelen = ("%06i" % len(shapestr)).encode("ascii") pre_chars += shapelen + shapestr str_data = adata.tobytes() return pre_chars + str_data def revert(self, db_data): if db_data is None: return None if type(db_data) is not bytes: raise TypeError("Array type needs binary string to revert") dtype = db_data[0:1] ndim = int(db_data[1:2].decode("ascii")) if ndim != 1: shapelen = int(db_data[2:8].decode("ascii")) shape = eval(db_data[8 : 8 + shapelen].decode("ascii")) dstart = 8 + shapelen else: dstart = 2 shape = None return frombuffer(db_data[dstart:], dtype=dtype).reshape(shape) def revert_serializable(self, db_data): if db_data is None: return None else: data = self.revert(db_data) if data.dtype == complex: return str(data) else: return data.tolist() class CLimited(CType): # a converter for numbers that checks the range def __init__(self, fromtype, db_type, low_lim=None, up_lim=None, db_repstr=None): CType.__init__(self, fromtype, db_type, db_repstr=db_repstr) self._low_lim = low_lim self._up_lim = up_lim def validate(self, data): if CType.validate(self, data): data = self.convert(data) return (self._low_lim is None or self._low_lim <= data) and (self._up_lim is None or self._up_lim >= data) else: return False def convert(self, data): value = CType.convert(self, data) if (self._low_lim is None or self._low_lim <= value) and (self._up_lim is None or self._up_lim >= value): return value else: raise ValueError("Value out of range, has to be %s' ) class CComplex(CArray): def __init__(self): CArray.__init__(self, shape=(1,), ndim=1) def convert(self, data): if type(data) is str: data = complex(data) if type(data) not in [float, complex]: raise TypeError("Needs to be complex number") return CArray.convert(self, array([data])) def revert(self, db_data): if db_data is None: return None else: return CArray.revert(self, db_data)[0] def revert_serializable(self, db_data): if db_data is None: return None else: return str(self.revert(db_data)) def html_input(self, field, value): return ( f'' ) class CSelect(CType): def __init__(self, options): self.options = options CType.__init__(self, str, str) def convert(self, data): value = CType.convert(self, data) if value not in self.options: raise ValueError("Value has to be in selection %s" % repr(self.options)) return value def html_input(self, field, value): output = f'" return output class CMultiSelect(CType): html_list = True def __init__(self, options): self.options = options CType.__init__(self, list, str) def convert(self, data): data = list(data) for value in data: if value not in self.options: raise ValueError("Item have to be in selection %s" % repr(self.options)) return repr(data) def revert(self, db_data): if db_data is None: return [] return eval(db_data) def html_input(self, field, value): output = f'
" output += ( f'
' ) output += " use ctrl+click
" return output ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/slddb/database.py0000644000175100001770000002737314566104636017242 0ustar00runnerdocker""" Manage database creation, insertion and access. """ import sqlite3 from .comparators import Comparator from .dbconfig import (DB_MATERIALS_CONVERTERS, DB_MATERIALS_FIELD_DEFAULTS, DB_MATERIALS_FIELDS, DB_MATERIALS_NAME, db_lookup) from .importers import importers from .material import Formula, Material class SLDDB: """ Database to store material parameters to calculate scattering length densities (SLDs) for neutron and x-ray scattering. """ def __init__(self, dbfile): self.db = sqlite3.connect(dbfile) def import_material(self, filename, name=None, commit=True): suffix = filename.rsplit(".", 1)[1] res = None for importer in importers: if importer.suffix == suffix: res = importer(filename) break if res is None: raise IOError("File import failed for %s, no suitable importer found" % filename) if name is None: name = res.name return self.add_material(name, res.formula, commit=commit, **importer(filename)) def add_material(self, name, formula, commit=True, **data): din = {} for key, value in data.items(): if key not in DB_MATERIALS_FIELDS: raise KeyError("%s is not a valid data field" % key) din[key] = db_lookup[key][1].convert(value) if not ("density" in din or "FU_volume" in din or "SLD_n" in din or ("SLD_x" in din and "E_x" in din)): raise ValueError("Not enough information to determine density") din["name"] = db_lookup["name"][1].convert(name) din["formula"] = db_lookup["formula"][1].convert(formula) c = self.db.cursor() # check if entry already exists qstr = "SELECT * FROM %s WHERE %s" % (DB_MATERIALS_NAME, " AND ".join(["%s=?" % key for key in din.keys()])) c.execute(qstr, tuple(din.values())) if len(c.fetchall()) != 0: raise ValueError("Entry with this data already exists") qstr = "INSERT INTO %s (%s) VALUES (%s)" % ( DB_MATERIALS_NAME, ", ".join(din.keys()), ", ".join(["?" for _ in din.keys()]), ) c.execute(qstr, tuple(din.values())) c.close() if commit: self.db.commit() def update_material(self, ID, commit=True, **data): din = self.search_material(ID=ID, filter_invalid=False)[0] din.update(data) del din["ID"] del din["updated"] del din["validated"] del din["validated_by"] for key, value in din.items(): if key not in DB_MATERIALS_FIELDS: raise KeyError("%s is not a valid data field" % key) if value is None: continue din[key] = db_lookup[key][1].convert(value) if not any([din.get(name, None) is not None for name in ["density", "FU_volume", "SLD_n", "SLD_x"]]): raise ValueError("Not enough information to determine density") c = self.db.cursor() qstr = "UPDATE %s SET %s,updated = CURRENT_TIMESTAMP,validated = NULL, validated_by = NULL WHERE ID==?" % ( DB_MATERIALS_NAME, ", ".join(["%s = ?" % key for key in din.keys()]), ) c.execute(qstr, tuple(din.values()) + (ID,)) c.close() if commit: self.db.commit() def search_material(self, join_and=True, serializable=False, filter_invalid=True, limit=100, offset=0, **data): for key, value in data.items(): if key not in DB_MATERIALS_FIELDS: raise KeyError("%s is not a valid data field" % key) if len(data) == 0: sstr = "SELECT * FROM %s" % DB_MATERIALS_NAME if filter_invalid: sstr += " WHERE invalid IS NULL" qstr = "" qlst = [] ustr = "" else: sstr = "SELECT * FROM %s WHERE " % DB_MATERIALS_NAME if filter_invalid: sstr += "invalid IS NULL AND " ustr = "UPDATE %s SET accessed = accessed + 1 WHERE " % DB_MATERIALS_NAME qstr = "" qlst = [] for key, value in data.items(): if isinstance(value, Comparator): # user has supplied a comparator instead of a value cmp: Comparator = value cmp.key = key else: # use comparator for specific validator cmp: Comparator = db_lookup[key][1].comparator(value, key) qstr += cmp.query_string() qlst_add = cmp.query_args() qlst += qlst_add if len(qlst_add) > 0: if join_and: qstr += " AND " else: qstr += " OR " qstr = qstr[:-5] c = self.db.cursor() c.execute( sstr + qstr + " ORDER BY validated DESC, selected DESC, accessed DESC LIMIT %i,%i" % (offset, limit), qlst ) results = c.fetchall() keys = [key for key, *ignore in c.description] # update access counter c.execute(ustr + qstr, qlst) c.close() self.db.commit() # convert values output = [] if serializable: for row in results: rowdict = {key: db_lookup[key][1].revert_serializable(value) for key, value in zip(keys, row)} output.append(rowdict) else: for row in results: rowdict = {key: db_lookup[key][1].revert(value) for key, value in zip(keys, row)} output.append(rowdict) return output def count_material(self, join_and=True, filter_invalid=True, **data): for key, value in data.items(): if key not in DB_MATERIALS_FIELDS: raise KeyError("%s is not a valid data field" % key) if len(data) == 0: sstr = "SELECT COUNT(*) FROM %s" % DB_MATERIALS_NAME if filter_invalid: sstr += " WHERE invalid IS NULL" qstr = "" qlst = [] else: sstr = "SELECT COUNT(*) FROM %s WHERE " % DB_MATERIALS_NAME if filter_invalid: sstr += "invalid IS NULL AND " qstr = "" qlst = [] for key, value in data.items(): if isinstance(value, Comparator): # user has supplied a comparator instead of a value cmp: Comparator = value cmp.key = key else: # use comparator for specific validator cmp: Comparator = db_lookup[key][1].comparator(value, key) qstr += cmp.query_string() qlst_add = cmp.query_args() qlst += qlst_add if len(qlst_add) > 0: if join_and: qstr += " AND " else: qstr += " OR " qstr = qstr[:-5] c = self.db.cursor() c.execute(sstr + qstr, qlst) result = c.fetchone() # update access counter c.close() self.db.commit() return result[0] def select_material(self, result) -> Material: # generate Material object from database entry and increment selection counter formula = Formula(result["formula"]) if result["density"]: fu_volume = None else: fu_volume = result["FU_volume"] extra_data = {} if result["invalid"] is not None: extra_data["WARNING"] = ( "This entry has been invalidated by ORSO on %s, " "please contact %s for more information." % (result["invalid"], result["invalid_by"]) ) extra_data["ID"] = int(result["ID"]) extra_data["ORSO_validated"] = result["validated"] is not None extra_data["reference"] = result.get("reference", "") extra_data["doi"] = result.get("doi", "") extra_data["description"] = result.get("description", "") m = Material( formula, dens=result["density"], fu_volume=fu_volume, rho_n=result["SLD_n"], xsld=result["SLD_x"], xE=result["E_x"], mu=result["mu"], ID=result["ID"], name=result["name"], extra_data=extra_data, ) ustr = "UPDATE %s SET selected = selected + 1 WHERE ID == ?" % DB_MATERIALS_NAME c = self.db.cursor() c.execute(ustr, (result["ID"],)) c.close() self.db.commit() return m def validate_material(self, ID, user): ustr = ( "UPDATE %s SET validated = CURRENT_TIMESTAMP, validated_by = ?," " invalid = NULL, invalid_by = NULL WHERE ID == ?" % DB_MATERIALS_NAME ) c = self.db.cursor() c.execute(ustr, (user, ID,)) c.close() self.db.commit() def invalidate_material(self, ID, user): ustr = ( "UPDATE %s SET invalid = CURRENT_TIMESTAMP, invalid_by = ?, " " validated = NULL, validated_by = NULL WHERE ID == ?" % DB_MATERIALS_NAME ) c = self.db.cursor() c.execute(ustr, (user, ID,)) c.close() self.db.commit() def create_table(self): c = self.db.cursor() name_type = [ "%s %s %s" % (fi, ci.sql_type, (di is not None) and "DEFAULT %s" % di or "") for fi, ci, di in zip(DB_MATERIALS_FIELDS, DB_MATERIALS_CONVERTERS, DB_MATERIALS_FIELD_DEFAULTS) ] qstr = "CREATE TABLE %s (%s)" % (DB_MATERIALS_NAME, ", ".join(name_type)) c.execute(qstr) c.close() self.db.commit() def create_database(self): self.create_table() self.db.commit() def update_fields(self): # add columns not currently available c = self.db.cursor() c.execute("SELECT * FROM %s LIMIT 1" % DB_MATERIALS_NAME) _ = c.fetchall() fields = [col[0] for col in c.description] if len(fields) == len(DB_MATERIALS_FIELDS) and DB_MATERIALS_FIELDS == fields[: len(DB_MATERIALS_FIELDS)]: return if DB_MATERIALS_FIELDS[: len(fields)] != fields: # need to reorder and/or add/remove columns of the database, requires copy of table name_type = [ "%s %s %s" % (fi, ci.sql_type, (di is not None) and "DEFAULT %s" % di or "") for fi, ci, di in zip(DB_MATERIALS_FIELDS, DB_MATERIALS_CONVERTERS, DB_MATERIALS_FIELD_DEFAULTS) ] qstr = "CREATE TABLE tmp_table (%s)" % (", ".join(name_type)) c.execute(qstr) jf = [field for field in fields if field in DB_MATERIALS_FIELDS] qstr = "INSERT INTO tmp_table (%s) SELECT %s FROM %s" % (",".join(jf), ",".join(jf), DB_MATERIALS_NAME) c.execute(qstr) c.execute("DROP TABLE %s" % DB_MATERIALS_NAME) c.execute("ALTER TABLE tmp_table RENAME TO %s" % DB_MATERIALS_NAME) c.close() self.db.commit() return # append new columns start = len(fields) name_type = [ "%s %s %s" % (fi, ci.sql_type, (di is not None) and "DEFAULT %s" % di or "") for fi, ci, di in zip( DB_MATERIALS_FIELDS[start:], DB_MATERIALS_CONVERTERS[start:], DB_MATERIALS_FIELD_DEFAULTS[start:] ) ] c.execute("ALTER TABLE %s ADD %s" % (DB_MATERIALS_NAME, ", ".join(name_type))) c.close() self.db.commit() def backup(self, filename): # make a copy of the open database out = sqlite3.connect(filename) with out: self.db.backup(out) out.close() def __del__(self): self.db.close() ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/slddb/dbconfig.py0000644000175100001770000000777514566104636017255 0ustar00runnerdocker""" Configure the database file as well as parameters for DB tables used. """ import os from .converters import (CArray, Ccas, CComplex, CDate, Cdoi, CFormula, CLimited, CMail, CMultiSelect, CSelect, CType, CUrl) if "APPDATA" in os.environ: confighome = os.environ["APPDATA"] elif "XDG_CONFIG_HOME" in os.environ: confighome = os.environ["XDG_CONFIG_HOME"] else: confighome = os.path.join(os.environ["HOME"], ".config") configpath = os.path.join(confighome, "slddb") if not os.path.exists(configpath): try: os.makedirs(configpath) except OSError: print("Could not create config path, local database storage not possible.") cstr = CType(str, str) cint = CType(int, int) pint = CType(int, int, "integer primary key") cfloat = CType(float, float) cposfloat = CLimited(float, float, 1e-30) cdate = CDate() cformula = CFormula() ccomplex = CComplex() carray = CArray() curl = CUrl() cmail = CMail() WEBAPI_URL = "https://slddb.esss.dk/slddb/" DB_FILE = os.path.join(configpath, "local_database.db") DB_MATERIALS_NAME = "materials" DB_MATERIALS_COLUMNS = [ # (Name, converter, default, unit) ("ID", pint, None, None), ("created", cdate, "CURRENT_TIMESTAMP", None), ("created_by", cmail, None, None), ("updated", cdate, None, None), ("validated", cdate, None, None), ("validated_by", cstr, None, None), ("accessed", cint, 0, None), ("selected", cint, 0, None), ("name", cstr, None, "*"), ("description", cstr, None, None), ("formula", cformula, None, "*"), ("HR_formula", cstr, None, None), ("density", cposfloat, None, "g/cm³ **"), ("FU_volume", cposfloat, None, "ų **"), ("SLD_n", ccomplex, None, "Å⁻² **"), ("SLD_x", ccomplex, None, "r_e/Å⁻³ **"), ("E_x", cfloat, None, "keV"), ("mu", cfloat, 0.0, "µB/FU"), ( "physical_state", CSelect( ["solid", "liquid", "gas", "solution", "micellar aggregate", "assembled monolayer/bilayer", "nanoparticle"] ), "solid", None, ), ( "tags", CMultiSelect( [ "magnetic", "polymer", "biology", "membrane", "lipid", "metal", "metal alloy", "inorganic", "small organic", "surfactant", "protein", ] ), None, None, ), ("ref_website", curl, None, None), ("reference", cstr, None, None), ("doi", Cdoi(), None, None), ("purity", cstr, None, None), ("CAS_No", Ccas(), None, None), ("crystal_data", cstr, None, None), ("temperature", cposfloat, None, "K"), ("magnetic_field", cfloat, None, "T"), ( "data_origin", CSelect( [ "unspecified", "textbook", "x-ray reflectivity", "neutron reflectivity", "mass density", "diffraction", "interferometry", "SANS", "SAXS", "molecular dynamics", ] ), "unspecified", None, ), ("comments", cstr, None, None), ("invalid", cdate, None, None), ("invalid_by", cstr, None, None), ] DB_MATERIALS_FIELDS = [fi[0] for fi in DB_MATERIALS_COLUMNS] DB_MATERIALS_CONVERTERS = [fi[1] for fi in DB_MATERIALS_COLUMNS] DB_MATERIALS_FIELD_DEFAULTS = [fi[2] for fi in DB_MATERIALS_COLUMNS] DB_MATERIALS_FIELD_UNITS = [fi[3] for fi in DB_MATERIALS_COLUMNS] DB_MATERIALS_HIDDEN_DATA = [ "created", "created_by", "updated", "validated", "validated_by", "accessed", "selected", "invalid", "invalid_by", ] db_lookup = dict( [ (field, (i, converter, default, unit)) for i, (field, converter, default, unit) in enumerate( zip(DB_MATERIALS_FIELDS, DB_MATERIALS_CONVERTERS, DB_MATERIALS_FIELD_DEFAULTS, DB_MATERIALS_FIELD_UNITS) ) ] ) ././@PaxHeader0000000000000000000000000000003400000000000010212 xustar0028 mtime=1708689843.3648465 orsopy-1.2.0/orsopy/slddb/element_table/0000755000175100001770000000000014566104663017710 5ustar00runnerdocker././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/slddb/element_table/__init__.py0000644000175100001770000000132314566104636022020 0ustar00runnerdocker""" Package containing all elemental data used for SLD calculations. Main function is get_element(value) that returns an Element object for a given Z-number or identifier. The objects are stored in a dictionary for faster lookup as well as keeping the objects for each element the same. """ from .element import Element _ELEMENTS = {} def get_element(value): if value in _ELEMENTS: return _ELEMENTS[value] if type(value) is int: res = Element(Z=value) if res.symbol in _ELEMENTS: return _ELEMENTS[res.symbol] else: _ELEMENTS[res.symbol] = res return res else: res = Element(symbol=value) _ELEMENTS[value] = res return res ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/slddb/element_table/element.py0000644000175100001770000001136414566104636021720 0ustar00runnerdocker""" Defining the Element class that is used to hold all needed data for one element/isotope. """ import os from numpy import array, load from .masses import ATOMIC_WEIGHTS, ELEMENT_CHARGES, ELEMENT_FULLNAMES from .nabs_geant4 import DATA_DIR as NABS_DATA_DIR from .nabs_geant4 import NEUTRON_ABSORPTIONS from .nlengths_pt import NEUTRON_SCATTERING_LENGTHS from .xray_nist import XRAY_SCATTERING_FACTORS BASE_PATH = os.path.abspath(os.path.dirname(__file__)) ELEMENT_NAMES = dict([(value, key) for key, value in ELEMENT_CHARGES.items()]) ELEMENT_FULLNAMES["D"] = "deuterium" ELEMENT_FULLNAMES["Hx"] = "exchangeable hydrogen" for data in [ATOMIC_WEIGHTS, NEUTRON_SCATTERING_LENGTHS]: data["D"] = data[(1, 2)] data["Hx"] = data[(1, 1)] for data in [ELEMENT_CHARGES, XRAY_SCATTERING_FACTORS]: data["Hx"] = data["H"] class Element: N = None def __init__(self, symbol=None, Z=None): # get element from database N = None self.symbol = symbol if Z is None and symbol is None: raise ValueError("Provide either Symbol or Z") elif Z is None: if "[" in symbol: self.symbol, N = symbol.rstrip("]").split("[", 1) N = int(N) key = (ELEMENT_CHARGES[self.symbol], N) else: key = symbol self.Z = ELEMENT_CHARGES[self.symbol] else: self.Z = Z self.symbol = ELEMENT_NAMES[Z] key = self.symbol self.N = N self.name = ELEMENT_FULLNAMES[self.symbol] self.mass = ATOMIC_WEIGHTS[key] try: self.b = NEUTRON_SCATTERING_LENGTHS[key] except KeyError: raise ValueError(f"No neutorn scattering data for {key}") if key in NEUTRON_ABSORPTIONS: self._ndata = load(os.path.join(BASE_PATH, NABS_DATA_DIR, NEUTRON_ABSORPTIONS[key]))["arr_0"] else: self._ndata = None try: self._xdata = array(XRAY_SCATTERING_FACTORS[self.symbol]) except KeyError: self._xdata = None def f_of_E(self, Ei): if self._xdata is None: return float("nan") E, fp, fpp = self._xdata fltr = E >= Ei if not fltr.any(): return 0.0 - 0j else: # linear interpolation between two nearest points E1 = E[fltr][0] try: E2 = E[fltr][1] except IndexError: return fp[fltr][0] - 1j * fpp[fltr][0] else: f1 = fp[fltr][0] - 1j * fpp[fltr][0] f2 = fp[fltr][1] - 1j * fpp[fltr][1] return ((E2 - Ei) * f1 + (Ei - E1) * f2) / (E2 - E1) def b_of_L(self, Li): if self._ndata is None: return self.b L, b_abs = self._ndata if Li > L[-1]: return self.b.real - 1j * b_abs[-1] if Li < L[0]: return self.b.real - 1j * b_abs[0] fltr = L >= Li # linear interpolation between two nearest points L1 = L[fltr][0] try: L2 = L[fltr][1] except IndexError: return self.b.real - 1j * b_abs[fltr][0] else: b_abs1 = b_abs[fltr][0] b_abs2 = b_abs[fltr][1] return self.b.real - 1j * ((L2 - Li) * b_abs1 + (Li - L1) * b_abs2) / (L2 - L1) @property def E(self): return self._xdata[0] @property def f(self): return self._xdata[1] - 1j * self._xdata[2] @property def fp(self): return self._xdata[1] @property def fpp(self): return self._xdata[2] @property def has_ndata(self): return self._ndata is not None @property def Lamda(self): # return neutron wavelength values for energy dependent absorption if self.has_ndata: return self._ndata[0] else: return array([0.05, 50.0]) @property def b_abs(self): return self._ndata[1] @property def b_lambda(self): if self.has_ndata: return self.b.real - 1j * self._ndata[1] else: return array([self.b, self.b]) def __str__(self): if self.N is None: return self.symbol else: return "%s[%s]" % (self.symbol, self.N) def __repr__(self): if self.N is None: symb = self.symbol else: symb = "%s[%s]" % (self.symbol, self.N) return 'Element(symbol="%s")' % symb def __eq__(self, other): if isinstance(other, Element): return self.N == other.N and self.Z == other.Z and self.symbol == other.symbol else: return object.__eq__(self, other) def __hash__(self): return hash((self.N, self.Z, self.symbol)) ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/slddb/element_table/masses.py0000644000175100001770000052737014566104636021573 0ustar00runnerdocker""" Raw data imported from NIST https://www.nist.gov/pml/atomic-weights-and-isotopic-compositions-relative-atomic-masses The atomic weights data were published by J. Meija et al in Atomic Weights of the Elements 2013, and the isotopic compositions data were published by M. Berglund and M.E. Wieser in Isotopic Compositions of the Elements 2009. The relative atomic masses of the isotopes data were published by M. Wang, G. Audi, A.H. Wapstra, F.G. Kondev, M. MacCormick, X. Xu1, and B. Pfeiffer in The AME2012 Atomic Mass Evaluation. """ # flake8: noqa # fmt: off ATOMIC_WEIGHTS = { (1, 1): 1.00782503223, (1, 2): 2.01410177812, (1, 3): 3.0160492779, (1, 4): 4.02643, (1, 5): 5.035311, (1, 6): 6.04496, (1, 7): 7.0527, (2, 3): 3.0160293201, (2, 4): 4.00260325413, (2, 5): 5.012057, (2, 6): 6.018885891, (2, 7): 7.0279907, (2, 8): 8.03393439, (2, 9): 9.043946, (2, 10): 10.05279, (3, 3): 3.0308, (3, 4): 4.02719, (3, 5): 5.012538, (3, 6): 6.0151228874, (3, 7): 7.0160034366, (3, 8): 8.022486246, (3, 9): 9.02679019, (3, 10): 10.035483, (3, 11): 11.04372358, (3, 12): 12.052517, (3, 13): 13.06263, (4, 5): 5.0399, (4, 6): 6.0197264, (4, 7): 7.016928717, (4, 8): 8.005305102, (4, 9): 9.012183065, (4, 10): 10.013534695, (4, 11): 11.02166108, (4, 12): 12.0269221, (4, 13): 13.036135, (4, 14): 14.04289, (4, 15): 15.05342, (4, 16): 16.06167, (5, 6): 6.0508, (5, 7): 7.029712, (5, 8): 8.0246073, (5, 9): 9.01332965, (5, 10): 10.01293695, (5, 11): 11.00930536, (5, 12): 12.0143527, (5, 13): 13.0177802, (5, 14): 14.025404, (5, 15): 15.031088, (5, 16): 16.039842, (5, 17): 17.04699, (5, 18): 18.05566, (5, 19): 19.0631, (5, 20): 20.07207, (5, 21): 21.08129, (6, 8): 8.037643, (6, 9): 9.0310372, (6, 10): 10.01685331, (6, 11): 11.0114336, (6, 12): 12.0, (6, 13): 13.00335483507, (6, 14): 14.0032419884, (6, 15): 15.01059926, (6, 16): 16.0147013, (6, 17): 17.022577, (6, 18): 18.026751, (6, 19): 19.0348, (6, 20): 20.04032, (6, 21): 21.049, (6, 22): 22.05753, (6, 23): 23.0689, (7, 10): 10.04165, (7, 11): 11.026091, (7, 12): 12.0186132, (7, 13): 13.00573861, (7, 14): 14.00307400443, (7, 15): 15.00010889888, (7, 16): 16.0061019, (7, 17): 17.008449, (7, 18): 18.014078, (7, 19): 19.017022, (7, 20): 20.023366, (7, 21): 21.02711, (7, 22): 22.03439, (7, 23): 23.04114, (7, 24): 24.05039, (7, 25): 25.0601, (8, 12): 12.034262, (8, 13): 13.024815, (8, 14): 14.00859636, (8, 15): 15.00306562, (8, 16): 15.99491461957, (8, 17): 16.9991317565, (8, 18): 17.99915961286, (8, 19): 19.003578, (8, 20): 20.00407535, (8, 21): 21.008655, (8, 22): 22.009966, (8, 23): 23.015696, (8, 24): 24.01986, (8, 25): 25.02936, (8, 26): 26.03729, (8, 27): 27.04772, (8, 28): 28.05591, (9, 14): 14.034315, (9, 15): 15.018043, (9, 16): 16.0114657, (9, 17): 17.00209524, (9, 18): 18.00093733, (9, 19): 18.99840316273, (9, 20): 19.999981252, (9, 21): 20.9999489, (9, 22): 22.002999, (9, 23): 23.003557, (9, 24): 24.008115, (9, 25): 25.012199, (9, 26): 26.020038, (9, 27): 27.02644, (9, 28): 28.03534, (9, 29): 29.04254, (9, 30): 30.05165, (9, 31): 31.05971, (10, 16): 16.02575, (10, 17): 17.01771396, (10, 18): 18.0057087, (10, 19): 19.00188091, (10, 20): 19.9924401762, (10, 21): 20.993846685, (10, 22): 21.991385114, (10, 23): 22.99446691, (10, 24): 23.99361065, (10, 25): 24.997789, (10, 26): 26.000515, (10, 27): 27.007553, (10, 28): 28.01212, (10, 29): 29.01975, (10, 30): 30.02473, (10, 31): 31.0331, (10, 32): 32.03972, (10, 33): 33.04938, (10, 34): 34.05673, (11, 18): 18.02688, (11, 19): 19.01388, (11, 20): 20.0073544, (11, 21): 20.99765469, (11, 22): 21.99443741, (11, 23): 22.989769282, (11, 24): 23.99096295, (11, 25): 24.989954, (11, 26): 25.9926346, (11, 27): 26.9940765, (11, 28): 27.998939, (11, 29): 29.0028771, (11, 30): 30.0090979, (11, 31): 31.013163, (11, 32): 32.02019, (11, 33): 33.02573, (11, 34): 34.03359, (11, 35): 35.04062, (11, 36): 36.04929, (11, 37): 37.05705, (12, 19): 19.034169, (12, 20): 20.01885, (12, 21): 21.011716, (12, 22): 21.99957065, (12, 23): 22.99412421, (12, 24): 23.985041697, (12, 25): 24.985836976, (12, 26): 25.982592968, (12, 27): 26.984340624, (12, 28): 27.9838767, (12, 29): 28.988617, (12, 30): 29.9904629, (12, 31): 30.996648, (12, 32): 31.9991102, (12, 33): 33.0053271, (12, 34): 34.008935, (12, 35): 35.01679, (12, 36): 36.02188, (12, 37): 37.03037, (12, 38): 38.03658, (12, 39): 39.04538, (12, 40): 40.05218, (13, 21): 21.02897, (13, 22): 22.01954, (13, 23): 23.00724435, (13, 24): 23.9999489, (13, 25): 24.9904281, (13, 26): 25.986891904, (13, 27): 26.98153853, (13, 28): 27.98191021, (13, 29): 28.9804565, (13, 30): 29.98296, (13, 31): 30.983945, (13, 32): 31.988085, (13, 33): 32.990909, (13, 34): 33.996705, (13, 35): 34.999764, (13, 36): 36.00639, (13, 37): 37.01053, (13, 38): 38.0174, (13, 39): 39.02254, (13, 40): 40.03003, (13, 41): 41.03638, (13, 42): 42.04384, (13, 43): 43.05147, (14, 22): 22.03579, (14, 23): 23.02544, (14, 24): 24.011535, (14, 25): 25.004109, (14, 26): 25.99233384, (14, 27): 26.98670481, (14, 28): 27.97692653465, (14, 29): 28.9764946649, (14, 30): 29.973770136, (14, 31): 30.975363194, (14, 32): 31.97415154, (14, 33): 32.97797696, (14, 34): 33.978576, (14, 35): 34.984583, (14, 36): 35.986695, (14, 37): 36.992921, (14, 38): 37.995523, (14, 39): 39.002491, (14, 40): 40.00583, (14, 41): 41.01301, (14, 42): 42.01778, (14, 43): 43.0248, (14, 44): 44.03061, (14, 45): 45.03995, (15, 24): 24.03577, (15, 25): 25.02119, (15, 26): 26.01178, (15, 27): 26.999224, (15, 28): 27.9923266, (15, 29): 28.98180079, (15, 30): 29.97831375, (15, 31): 30.97376199842, (15, 32): 31.973907643, (15, 33): 32.9717257, (15, 34): 33.97364589, (15, 35): 34.9733141, (15, 36): 35.97826, (15, 37): 36.979607, (15, 38): 37.984252, (15, 39): 38.986227, (15, 40): 39.99133, (15, 41): 40.994654, (15, 42): 42.00108, (15, 43): 43.00502, (15, 44): 44.01121, (15, 45): 45.01645, (15, 46): 46.02446, (15, 47): 47.03139, (16, 26): 26.02907, (16, 27): 27.01828, (16, 28): 28.00437, (16, 29): 28.996611, (16, 30): 29.98490703, (16, 31): 30.97955701, (16, 32): 31.9720711744, (16, 33): 32.9714589098, (16, 34): 33.967867004, (16, 35): 34.96903231, (16, 36): 35.96708071, (16, 37): 36.97112551, (16, 38): 37.9711633, (16, 39): 38.975134, (16, 40): 39.9754826, (16, 41): 40.9795935, (16, 42): 41.9810651, (16, 43): 42.9869076, (16, 44): 43.9901188, (16, 45): 44.99572, (16, 46): 46.00004, (16, 47): 47.00795, (16, 48): 48.0137, (16, 49): 49.02276, (17, 28): 28.02954, (17, 29): 29.01478, (17, 30): 30.00477, (17, 31): 30.992414, (17, 32): 31.98568464, (17, 33): 32.97745199, (17, 34): 33.973762485, 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(93, 229): 229.036264, (93, 230): 230.037828, (93, 231): 231.038245, (93, 232): 232.04011, (93, 233): 233.040741, (93, 234): 234.0428953, (93, 235): 235.0440635, (93, 236): 236.04657, (93, 237): 237.0481736, (93, 238): 238.0509466, (93, 239): 239.0529392, (93, 240): 240.056165, (93, 241): 241.058253, (93, 242): 242.06164, (93, 243): 243.06428, (93, 244): 244.06785, (93, 245): 245.0708, (94, 228): 228.038732, (94, 229): 229.040144, (94, 230): 230.03965, (94, 231): 231.041102, (94, 232): 232.041185, (94, 233): 233.042998, (94, 234): 234.0433174, (94, 235): 235.045286, (94, 236): 236.0460581, (94, 237): 237.0484098, (94, 238): 238.0495601, (94, 239): 239.0521636, (94, 240): 240.0538138, (94, 241): 241.0568517, (94, 242): 242.0587428, (94, 243): 243.0620036, (94, 244): 244.0642053, (94, 245): 245.067826, (94, 246): 246.070205, (94, 247): 247.07419, (95, 230): 230.04609, (95, 231): 231.04556, (95, 232): 232.04645, (95, 233): 233.04644, (95, 234): 234.04773, (95, 235): 235.047908, (95, 236): 236.04943, (95, 237): 237.049996, (95, 238): 238.051985, (95, 239): 239.0530247, (95, 240): 240.0553, (95, 241): 241.0568293, (95, 242): 242.0595494, (95, 243): 243.0613813, (95, 244): 244.0642851, (95, 245): 245.0664548, (95, 246): 246.069775, (95, 247): 247.07209, (95, 248): 248.07575, (95, 249): 249.07848, (96, 232): 232.04982, (96, 233): 233.05077, (96, 234): 234.05016, (96, 235): 235.05154, (96, 236): 236.051374, (96, 237): 237.052869, (96, 238): 238.053081, (96, 239): 239.05491, (96, 240): 240.0555297, (96, 241): 241.0576532, (96, 242): 242.058836, (96, 243): 243.0613893, (96, 244): 244.0627528, (96, 245): 245.0654915, (96, 246): 246.0672238, (96, 247): 247.0703541, (96, 248): 248.0723499, (96, 249): 249.0759548, (96, 250): 250.078358, (96, 251): 251.082286, (96, 252): 252.08487, (97, 234): 234.05727, (97, 235): 235.05658, (97, 236): 236.05748, (97, 237): 237.0571, (97, 238): 238.0582, (97, 239): 239.05824, (97, 240): 240.05976, (97, 241): 241.06016, (97, 242): 242.06198, (97, 243): 243.0630078, (97, 244): 244.065181, (97, 245): 245.0663618, (97, 246): 246.068673, (97, 247): 247.0703073, (97, 248): 248.073088, (97, 249): 249.0749877, (97, 250): 250.0783167, (97, 251): 251.080762, (97, 252): 252.08431, (97, 253): 253.08688, (97, 254): 254.0906, (98, 237): 237.062198, (98, 238): 238.06149, (98, 239): 239.06253, (98, 240): 240.062256, (98, 241): 241.06369, (98, 242): 242.063754, (98, 243): 243.06548, (98, 244): 244.0660008, (98, 245): 245.0680487, (98, 246): 246.0688055, (98, 247): 247.070965, (98, 248): 248.0721851, (98, 249): 249.0748539, (98, 250): 250.0764062, (98, 251): 251.0795886, (98, 252): 252.0816272, (98, 253): 253.0851345, (98, 254): 254.087324, (98, 255): 255.09105, (98, 256): 256.09344, (99, 239): 239.06823, (99, 240): 240.06892, (99, 241): 241.06856, (99, 242): 242.06957, (99, 243): 243.06951, (99, 244): 244.07088, (99, 245): 245.07125, (99, 246): 246.0729, (99, 247): 247.073622, (99, 248): 248.075471, (99, 249): 249.076411, (99, 250): 250.07861, (99, 251): 251.0799936, (99, 252): 252.08298, (99, 253): 253.0848257, (99, 254): 254.0880222, (99, 255): 255.090275, (99, 256): 256.0936, (99, 257): 257.09598, (99, 258): 258.09952, (100, 241): 241.07421, (100, 242): 242.07343, (100, 243): 243.07446, (100, 244): 244.07404, (100, 245): 245.07535, (100, 246): 246.07535, (100, 247): 247.07694, (100, 248): 248.0771865, (100, 249): 249.0789275, (100, 250): 250.079521, (100, 251): 251.08154, (100, 252): 252.0824671, (100, 253): 253.0851846, (100, 254): 254.0868544, (100, 255): 255.089964, (100, 256): 256.0917745, (100, 257): 257.0951061, (100, 258): 258.09708, (100, 259): 259.1006, (100, 260): 260.10281, (101, 245): 245.08081, (101, 246): 246.08171, (101, 247): 247.08152, (101, 248): 248.08282, (101, 249): 249.08291, (101, 250): 250.08441, (101, 251): 251.084774, (101, 252): 252.08643, (101, 253): 253.087144, (101, 254): 254.08959, (101, 255): 255.0910841, (101, 256): 256.09389, (101, 257): 257.0955424, (101, 258): 258.0984315, (101, 259): 259.10051, (101, 260): 260.10365, (101, 261): 261.10583, (101, 262): 262.1091, (102, 248): 248.08655, (102, 249): 249.0878, (102, 250): 250.08756, (102, 251): 251.08894, (102, 252): 252.088967, (102, 253): 253.0905641, (102, 254): 254.090956, (102, 255): 255.093191, (102, 256): 256.0942829, (102, 257): 257.0968878, (102, 258): 258.09821, (102, 259): 259.10103, (102, 260): 260.10264, (102, 261): 261.1057, (102, 262): 262.10746, (102, 263): 263.11071, (102, 264): 264.11273, (103, 251): 251.09418, (103, 252): 252.09526, (103, 253): 253.09509, (103, 254): 254.09648, (103, 255): 255.096562, (103, 256): 256.098494, (103, 257): 257.099418, (103, 258): 258.10176, (103, 259): 259.102902, (103, 260): 260.1055, (103, 261): 261.10688, (103, 262): 262.10961, (103, 263): 263.11136, (103, 264): 264.1142, (103, 265): 265.11619, (103, 266): 266.11983, (104, 253): 253.10044, (104, 254): 254.10005, (104, 255): 255.10127, (104, 256): 256.101152, (104, 257): 257.102918, (104, 258): 258.103428, (104, 259): 259.105596, (104, 260): 260.10644, (104, 261): 261.108773, (104, 262): 262.10992, (104, 263): 263.11249, (104, 264): 264.11388, (104, 265): 265.11668, (104, 266): 266.11817, (104, 267): 267.12179, (104, 268): 268.12397, (105, 255): 255.10707, (105, 256): 256.10789, (105, 257): 257.10758, (105, 258): 258.10928, (105, 259): 259.109492, (105, 260): 260.1113, (105, 261): 261.11192, (105, 262): 262.11407, (105, 263): 263.11499, (105, 264): 264.11741, (105, 265): 265.11861, (105, 266): 266.12103, (105, 267): 267.12247, (105, 268): 268.12567, (105, 269): 269.12791, (105, 270): 270.13136, (106, 258): 258.11298, (106, 259): 259.1144, (106, 260): 260.114384, (106, 261): 261.115949, (106, 262): 262.116337, (106, 263): 263.11829, (106, 264): 264.11893, (106, 265): 265.12109, (106, 266): 266.12198, (106, 267): 267.12436, (106, 268): 268.12539, (106, 269): 269.12863, (106, 270): 270.13043, (106, 271): 271.13393, (106, 272): 272.13589, (106, 273): 273.13958, (107, 260): 260.12166, (107, 261): 261.12145, (107, 262): 262.12297, (107, 263): 263.12292, (107, 264): 264.12459, (107, 265): 265.12491, (107, 266): 266.12679, (107, 267): 267.1275, (107, 268): 268.12969, (107, 269): 269.13042, (107, 270): 270.13336, (107, 271): 271.13526, (107, 272): 272.13826, (107, 273): 273.14024, (107, 274): 274.14355, (107, 275): 275.14567, (108, 263): 263.12852, (108, 264): 264.128357, (108, 265): 265.129793, (108, 266): 266.130046, (108, 267): 267.13167, (108, 268): 268.13186, (108, 269): 269.13375, (108, 270): 270.13429, (108, 271): 271.13717, (108, 272): 272.1385, (108, 273): 273.14168, (108, 274): 274.1433, (108, 275): 275.14667, (108, 276): 276.14846, (108, 277): 277.1519, (109, 265): 265.136, (109, 266): 266.13737, (109, 267): 267.13719, (109, 268): 268.13865, (109, 269): 269.13882, (109, 270): 270.14033, (109, 271): 271.14074, (109, 272): 272.14341, (109, 273): 273.1444, (109, 274): 274.14724, (109, 275): 275.14882, (109, 276): 276.15159, (109, 277): 277.15327, (109, 278): 278.15631, (109, 279): 279.15808, (110, 267): 267.14377, (110, 268): 268.14348, (110, 269): 269.144752, (110, 270): 270.144584, (110, 271): 271.14595, (110, 272): 272.14602, (110, 273): 273.14856, (110, 274): 274.14941, (110, 275): 275.15203, (110, 276): 276.15303, (110, 277): 277.15591, (110, 278): 278.15704, (110, 279): 279.1601, (110, 280): 280.16131, (110, 281): 281.16451, (111, 272): 272.15327, (111, 273): 273.15313, (111, 274): 274.15525, (111, 275): 275.15594, (111, 276): 276.15833, (111, 277): 277.15907, (111, 278): 278.16149, (111, 279): 279.16272, (111, 280): 280.16514, (111, 281): 281.16636, (111, 282): 282.16912, (111, 283): 283.17054, (112, 276): 276.16141, (112, 277): 277.16364, (112, 278): 278.16416, (112, 279): 279.16654, (112, 280): 280.16715, (112, 281): 281.16975, (112, 282): 282.1705, (112, 283): 283.17327, (112, 284): 284.17416, (112, 285): 285.17712, (113, 278): 278.17058, (113, 279): 279.17095, (113, 280): 280.17293, (113, 281): 281.17348, (113, 282): 282.17567, (113, 283): 283.17657, (113, 284): 284.17873, (113, 285): 285.17973, (113, 286): 286.18221, (113, 287): 287.18339, (114, 285): 285.18364, (114, 286): 286.18423, (114, 287): 287.18678, (114, 288): 288.18757, (114, 289): 289.19042, (115, 287): 287.1907, (115, 288): 288.19274, (115, 289): 289.19363, (115, 290): 290.19598, (115, 291): 291.19707, (116, 289): 289.19816, (116, 290): 290.19864, (116, 291): 291.20108, (116, 292): 292.20174, (116, 293): 293.20449, (117, 291): 291.20553, (117, 292): 292.20746, (117, 293): 293.20824, (117, 294): 294.21046, (118, 293): 293.21356, (118, 294): 294.21392, (118, 295): 295.21624, 'H': 1.0079407540557772, 'D': 1.0079407540557772, 'T': 1.0079407540557772, 'He': 4.002602, 'Li': 6.94003660291572, 'Be': 9.0121831, 'B': 10.811028046410001, 'C': 12.010735896735248, 'N': 14.006703211445798, 'O': 15.999404924318277, 'F': 18.998403163, 'Ne': 20.1797, 'Na': 22.98976928, 'Mg': 24.3050516198371, 'Al': 26.9815385, 'Si': 28.085498705705955, 'P': 30.973761998, 'S': 32.06478740612706, 'Cl': 35.452937582608, 'Ar': 39.948, 'K': 39.0983, 'Ca': 40.078, 'Sc': 44.955908, 'Ti': 47.867, 'V': 50.9415, 'Cr': 51.9961, 'Mn': 54.938044, 'Fe': 55.845, 'Co': 58.933194, 'Ni': 58.6934, 'Cu': 63.546, 'Zn': 65.38, 'Ga': 69.723, 'Ge': 72.63, 'As': 74.921595, 'Se': 78.971, 'Br': 79.90352778050999, 'Kr': 83.798, 'Rb': 85.4678, 'Sr': 87.62, 'Y': 88.90584, 'Zr': 91.224, 'Nb': 92.90637, 'Mo': 95.95, 'Tc': None, 'Ru': 101.07, 'Rh': 102.9055, 'Pd': 106.42, 'Ag': 107.8682, 'Cd': 112.414, 'In': 114.818, 'Sn': 118.71, 'Sb': 121.76, 'Te': 127.6, 'I': 126.90447, 'Xe': 131.293, 'Cs': 132.90545196, 'Ba': 137.327, 'La': 138.90547, 'Ce': 140.116, 'Pr': 140.90766, 'Nd': 144.242, 'Pm': None, 'Sm': 150.36, 'Eu': 151.964, 'Gd': 157.25, 'Tb': 158.92535, 'Dy': 162.5, 'Ho': 164.93033, 'Er': 167.259, 'Tm': 168.93422, 'Yb': 173.054, 'Lu': 174.9668, 'Hf': 178.49, 'Ta': 180.94788, 'W': 183.84, 'Re': 186.207, 'Os': 190.23, 'Ir': 192.217, 'Pt': 195.084, 'Au': 196.966569, 'Hg': 200.592, 'Tl': 204.38341283936, 'Pb': 207.2, 'Bi': 208.9804, 'Po': None, 'At': None, 'Rn': None, 'Fr': None, 'Ra': None, 'Ac': None, 'Th': 232.0377, 'Pa': 231.03588, 'U': 238.02891, 'Np': None, 'Pu': None, 'Am': None, 'Cm': None, 'Bk': None, 'Cf': None, 'Es': None, 'Fm': None, 'Md': None, 'No': None, 'Lr': None, 'Rf': None, 'Db': None, 'Sg': None, 'Bh': None, 'Hs': None, 'Mt': None, 'Ds': None, 'Rg': None, 'Cn': None, 'Nh': None, 'Fl': None, 'Mc': None, 'Uup': None, 'Lv': None, 'Ts': None, 'Uus': None, 'Og': None } ISOTOPE_ABUNDANCES = { (1, 1): 0.999885, (1, 2): 0.000115, (1, 3): None, (1, 4): None, (1, 5): None, (1, 6): None, (1, 7): None, (2, 3): 1.34e-06, (2, 4): 0.99999866, (2, 5): None, (2, 6): None, (2, 7): None, (2, 8): None, (2, 9): None, (2, 10): None, (3, 3): None, (3, 4): None, (3, 5): None, (3, 6): 0.0759, (3, 7): 0.9241, (3, 8): None, (3, 9): None, (3, 10): None, (3, 11): None, (3, 12): None, (3, 13): None, (4, 5): None, (4, 6): None, (4, 7): None, (4, 8): None, (4, 9): 1.0, (4, 10): None, (4, 11): None, (4, 12): None, (4, 13): None, (4, 14): None, (4, 15): None, (4, 16): None, (5, 6): None, (5, 7): None, (5, 8): None, (5, 9): None, (5, 10): 0.199, (5, 11): 0.801, (5, 12): None, (5, 13): None, (5, 14): None, (5, 15): None, (5, 16): None, (5, 17): None, (5, 18): None, (5, 19): None, (5, 20): None, (5, 21): None, (6, 8): None, (6, 9): None, (6, 10): None, (6, 11): None, (6, 12): 0.9893, (6, 13): 0.0107, (6, 14): None, (6, 15): None, (6, 16): None, (6, 17): None, (6, 18): None, (6, 19): None, (6, 20): None, (6, 21): None, (6, 22): None, (6, 23): None, (7, 10): None, (7, 11): None, (7, 12): None, (7, 13): None, (7, 14): 0.99636, (7, 15): 0.00364, (7, 16): None, (7, 17): None, (7, 18): None, (7, 19): None, (7, 20): None, (7, 21): None, (7, 22): None, (7, 23): None, (7, 24): None, (7, 25): None, (8, 12): None, (8, 13): None, (8, 14): None, (8, 15): None, (8, 16): 0.99757, (8, 17): 0.00038, (8, 18): 0.00205, (8, 19): None, (8, 20): None, (8, 21): None, (8, 22): None, (8, 23): None, (8, 24): None, (8, 25): None, (8, 26): None, (8, 27): None, (8, 28): None, (9, 14): None, (9, 15): None, (9, 16): None, (9, 17): None, (9, 18): None, (9, 19): 1.0, (9, 20): None, (9, 21): None, (9, 22): None, (9, 23): None, (9, 24): None, (9, 25): None, (9, 26): None, (9, 27): None, (9, 28): None, (9, 29): None, (9, 30): None, (9, 31): None, (10, 16): None, (10, 17): None, (10, 18): None, (10, 19): None, (10, 20): 0.9048, (10, 21): 0.0027, (10, 22): 0.0925, (10, 23): None, (10, 24): None, (10, 25): None, (10, 26): None, (10, 27): None, (10, 28): None, (10, 29): None, (10, 30): None, (10, 31): None, (10, 32): None, (10, 33): None, (10, 34): None, (11, 18): None, (11, 19): None, (11, 20): None, (11, 21): None, (11, 22): None, (11, 23): 1.0, (11, 24): None, (11, 25): None, (11, 26): None, (11, 27): None, (11, 28): None, (11, 29): None, (11, 30): None, (11, 31): None, (11, 32): None, (11, 33): None, (11, 34): None, (11, 35): None, (11, 36): None, (11, 37): None, (12, 19): None, 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75, 'Os': 76, 'Ir': 77, 'Pt': 78, 'Au': 79, 'Hg': 80, 'Tl': 81, 'Pb': 82, 'Bi': 83, 'Po': 84, 'At': 85, 'Rn': 86, 'Fr': 87, 'Ra': 88, 'Ac': 89, 'Th': 90, 'Pa': 91, 'U': 92, 'Np': 93, 'Pu': 94, 'Am': 95, 'Cm': 96, 'Bk': 97, 'Cf': 98, 'Es': 99, 'Fm': 100, 'Md': 101, 'No': 102, 'Lr': 103, 'Rf': 104, 'Db': 105, 'Sg': 106, 'Bh': 107, 'Hs': 108, 'Mt': 109, 'Ds': 110, 'Rg': 111, 'Cn': 112, 'Nh': 113, 'Fl': 114, 'Mc': 115, 'Uup': 115, 'Lv': 116, 'Ts': 117, 'Uus': 117, 'Og': 118 } ELEMENT_FULLNAMES = { 'H': 'hydrogen', 'D': 'deuterium', 'T': 'tritium', 'He': 'helium', 'Li': 'lithium', 'Be': 'beryllium', 'B': 'boron', 'C': 'carbon', 'N': 'nitrogen', 'O': 'oxygen', 'F': 'fluorine', 'Ne': 'neon', 'Na': 'sodium', 'Mg': 'magnesium', 'Al': 'aluminum', 'Si': 'silicon', 'P': 'phosphorus', 'S': 'sulfur', 'Cl': 'chlorine', 'Ar': 'argon', 'K': 'potassium', 'Ca': 'calcium', 'Sc': 'scandium', 'Ti': 'titanium', 'V': 'vanadium', 'Cr': 'chromium', 'Mn': 'manganese', 'Fe': 'iron', 'Co': 'cobalt', 'Ni': 'nickel', 'Cu': 'copper', 'Zn': 'zinc', 'Ga': 'gallium', 'Ge': 'germanium', 'As': 'arsenic', 'Se': 'selenium', 'Br': 'bromine', 'Kr': 'krypton', 'Rb': 'rubidium', 'Sr': 'strontium', 'Y': 'yttrium', 'Zr': 'zirconium', 'Nb': 'niobium', 'Mo': 'molybdenum', 'Tc': 'technetium', 'Ru': 'ruthenium', 'Rh': 'rhodium', 'Pd': 'palladium', 'Ag': 'silver', 'Cd': 'cadmium', 'In': 'indium', 'Sn': 'tin', 'Sb': 'antimony', 'Te': 'tellurium', 'I': 'iodine', 'Xe': 'xenon', 'Cs': 'cesium', 'Ba': 'barium', 'La': 'lanthanum', 'Ce': 'cerium', 'Pr': 'praseodymium', 'Nd': 'neodymium', 'Pm': 'promethium', 'Sm': 'samarium', 'Eu': 'europium', 'Gd': 'gadolinium', 'Tb': 'terbium', 'Dy': 'dysprosium', 'Ho': 'holmium', 'Er': 'erbium', 'Tm': 'thulium', 'Yb': 'ytterbium', 'Lu': 'lutetium', 'Hf': 'hafnium', 'Ta': 'tantalum', 'W': 'tungsten', 'Re': 'rhenium', 'Os': 'osmium', 'Ir': 'iridium', 'Pt': 'platinum', 'Au': 'gold', 'Hg': 'mercury', 'Tl': 'thallium', 'Pb': 'lead', 'Bi': 'bismuth', 'Po': 'polonium', 'At': 'astatine', 'Rn': 'radon', 'Fr': 'francium', 'Ra': 'radium', 'Ac': 'actinium', 'Th': 'thorium', 'Pa': 'protactinium', 'U': 'uranium', 'Np': 'neptunium', 'Pu': 'plutonium', 'Am': 'americium', 'Cm': 'curium', 'Bk': 'berkelium', 'Cf': 'californium', 'Es': 'einsteinium', 'Fm': 'fermium', 'Md': 'mendelevium', 'No': 'nobelium', 'Lr': 'lawrencium', 'Rf': 'rutherfordium', 'Db': 'dubnium', 'Sg': 'seaborgium', 'Bh': 'bohrium', 'Hs': 'hassium', 'Mt': 'meitnerium', 'Ds': 'darmstadtium', 'Rg': 'roentgenium', 'Cn': 'copernicium', 'Nh': 'nihonium', 'Fl': 'flerovium', 'Mc': 'moscovium', 'Uup': 'Uup', 'Lv': 'livermorium', 'Ts': 'tennessine', 'Uus': 'Uus', 'Og': 'oganesson' } ././@PaxHeader0000000000000000000000000000003400000000000010212 xustar0028 mtime=1708689843.3728464 orsopy-1.2.0/orsopy/slddb/element_table/nabs_geant4/0000755000175100001770000000000014566104663022075 5ustar00runnerdocker././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 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""" DATA_DIR = "nabs_geant4" NEUTRON_ABSORPTIONS = { "Li": "nabs_Li.npz", (3, 6): "nabs_Li6.npz", (3, 7): "nabs_Li7.npz", "B": "nabs_B.npz", (5, 10): "nabs_B10.npz", (5, 11): "nabs_B11.npz", "Cd": "nabs_Cd.npz", (48, 106): "nabs_Cd106.npz", (48, 108): "nabs_Cd108.npz", (48, 110): "nabs_Cd110.npz", (48, 111): "nabs_Cd111.npz", (48, 112): "nabs_Cd112.npz", (48, 113): "nabs_Cd113.npz", (48, 114): "nabs_Cd114.npz", (48, 116): "nabs_Cd116.npz", "Gd": "nabs_Gd.npz", (64, 152): "nabs_Gd152.npz", (64, 154): "nabs_Gd154.npz", (64, 155): "nabs_Gd155.npz", (64, 156): "nabs_Gd156.npz", (64, 157): "nabs_Gd157.npz", (64, 158): "nabs_Gd158.npz", (64, 160): "nabs_Gd160.npz", } ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/slddb/element_table/nlengths.py0000644000175100001770000002270514566104636022112 0ustar00runnerdocker""" https://www.ncnr.nist.gov/resources/n-lengths/list.html Neutron scattering lengths and cross sections Isotope conc Coh b Inc b Coh xs Inc xs Scatt xs Abs xs """ # flake8: noqa # fmt: off NEUTRON_SCATTERING_LENGTHS = { 'H': (-3.739+0j), (1, 1): (-3.7406+0j), (1, 2): (6.671+0j), (1, 3): (4.792+0j), 'He': (3.26+0j), (2, 3): (5.74-1.483j), (2, 4): (3.26+0j), 'Li': (-1.9+0j), (3, 6): (2-0.261j), (3, 7): (-2.22+0j), 'Be': (7.79+0j), 'B': (5.3-0.213j), (5, 10): (-0.1-1.066j), (5, 11): (6.65+0j), 'C': (6.646+0j), (6, 12): (6.6511+0j), (6, 13): (6.19+0j), 'N': (9.36+0j), (7, 14): (9.37+0j), (7, 15): (6.44+0j), 'O': (5.803+0j), (8, 16): (5.803+0j), (8, 17): (5.78+0j), (8, 18): (5.84+0j), 'F': (5.654+0j), 'Ne': (4.566+0j), (10, 20): (4.631+0j), (10, 21): (6.66+0j), (10, 22): (3.87+0j), 'Na': (3.63+0j), 'Mg': (5.375+0j), (12, 24): (5.66+0j), (12, 25): (3.62+0j), (12, 26): (4.89+0j), 'Al': (3.449+0j), 'Si': (4.1491+0j), (14, 28): (4.107+0j), (14, 29): (4.7+0j), (14, 30): (4.58+0j), 'P': (5.13+0j), 'S': (2.847+0j), (16, 32): (2.804+0j), (16, 33): (4.74+0j), (16, 34): (3.48+0j), (16, 36): (3+0j), 'Cl': (9.577+0j), (17, 35): (11.65+0j), (17, 37): (3.08+0j), 'Ar': (1.909+0j), (18, 36): (24.9+0j), (18, 38): (3.5+0j), (18, 40): (1.83+0j), 'K': (3.67+0j), (19, 39): (3.74+0j), (19, 40): (3+0j), (19, 41): (2.69+0j), 'Ca': (4.7+0j), (20, 40): (4.8+0j), (20, 42): (3.36+0j), (20, 43): (-1.56+0j), (20, 44): (1.42+0j), (20, 46): (3.6+0j), (20, 48): (0.39+0j), 'Sc': (12.29+0j), 'Ti': (-3.438+0j), (22, 46): (4.93+0j), (22, 47): (3.63+0j), (22, 48): (-6.08+0j), (22, 49): (1.04+0j), (22, 50): (6.18+0j), 'V': (-0.3824+0j), (23, 50): (7.6+0j), (23, 51): (-0.402+0j), 'Cr': (3.635+0j), (24, 50): (-4.5+0j), (24, 52): (4.92+0j), (24, 53): (-4.2+0j), (24, 54): (4.55+0j), 'Mn': (-3.73+0j), 'Fe': (9.45+0j), (26, 54): (4.2+0j), (26, 56): (9.94+0j), (26, 57): (2.3+0j), (26, 58): (15+0j), 'Co': (2.49+0j), 'Ni': (10.3+0j), (28, 58): (14.4+0j), (28, 60): (2.8+0j), (28, 61): (7.6+0j), (28, 62): (-8.7+0j), (28, 64): (-0.37+0j), 'Cu': (7.718+0j), (29, 63): (6.43+0j), (29, 65): (10.61+0j), 'Zn': (5.68+0j), (30, 64): (5.22+0j), (30, 66): (5.97+0j), (30, 67): (7.56+0j), (30, 68): (6.03+0j), (30, 70): (6+0j), 'Ga': (7.288+0j), (31, 69): (7.88+0j), (31, 71): (6.4+0j), 'Ge': (8.185+0j), (32, 70): (10+0j), (32, 72): (8.51+0j), (32, 73): (5.02+0j), (32, 74): (7.58+0j), (32, 76): (8.2+0j), 'As': (6.58+0j), 'Se': (7.97+0j), (34, 74): (0.8+0j), (34, 76): (12.2+0j), (34, 77): (8.25+0j), (34, 78): (8.24+0j), (34, 80): (7.48+0j), (34, 82): (6.34+0j), 'Br': (6.795+0j), (35, 79): (6.8+0j), (35, 81): (6.79+0j), 'Kr': (7.81+0j), (36, 78): None, (36, 80): None, (36, 82): None, (36, 83): None, (36, 84): None, (36, 86): (8.1+0j), 'Rb': (7.09+0j), (37, 85): (7.03+0j), (37, 87): (7.23+0j), 'Sr': (7.02+0j), (38, 84): (7+0j), (38, 86): (5.67+0j), (38, 87): (7.4+0j), (38, 88): (7.15+0j), 'Y': (7.75+0j), 'Zr': (7.16+0j), (40, 90): (6.4+0j), (40, 91): (8.7+0j), (40, 92): (7.4+0j), (40, 94): (8.2+0j), (40, 96): (5.5+0j), 'Nb': (7.054+0j), 'Mo': (6.715+0j), (42, 92): (6.91+0j), (42, 94): (6.8+0j), (42, 95): (6.91+0j), (42, 96): (6.2+0j), (42, 97): (7.24+0j), (42, 98): (6.58+0j), (42, 100): (6.73+0j), 'Tc': (6.8+0j), 'Ru': (7.03+0j), (44, 96): None, (44, 98): None, (44, 99): None, (44, 100): None, (44, 101): None, (44, 102): None, (44, 104): None, 'Rh': (5.88+0j), 'Pd': (5.91+0j), (46, 102): (7.7+0j), (46, 104): (7.7+0j), (46, 105): (5.5+0j), (46, 106): (6.4+0j), (46, 108): (4.1+0j), (46, 110): (7.7+0j), 'Ag': (5.922+0j), (47, 107): (7.555+0j), (47, 109): (4.165+0j), 'Cd': (4.87-0.7j), (48, 106): (5+0j), (48, 108): (5.4+0j), (48, 110): (5.9+0j), (48, 111): (6.5+0j), (48, 112): (6.4+0j), (48, 113): (-8-5.73j), (48, 114): (7.5+0j), (48, 116): (6.3+0j), 'In': (4.065-0.0539j), (49, 113): (5.39+0j), (49, 115): (4.01-0.0562j), 'Sn': (6.225+0j), (50, 112): (6+0j), (50, 114): (6.2+0j), (50, 115): (6+0j), (50, 116): (5.93+0j), (50, 117): (6.48+0j), (50, 118): (6.07+0j), (50, 119): (6.12+0j), (50, 120): (6.49+0j), (50, 122): (5.74+0j), (50, 124): (5.97+0j), 'Sb': (5.57+0j), (51, 121): (5.71+0j), (51, 123): (5.38+0j), 'Te': (5.8+0j), (52, 120): (5.3+0j), (52, 122): (3.8+0j), (52, 123): (-0.05-0.116j), (52, 124): (7.96+0j), (52, 125): (5.02+0j), (52, 126): (5.56+0j), (52, 128): (5.89+0j), (52, 130): (6.02+0j), 'I': (5.28+0j), 'Xe': (4.92+0j), (54, 124): None, (54, 126): None, (54, 128): None, (54, 129): None, (54, 130): None, (54, 131): None, (54, 132): None, (54, 134): None, (54, 136): None, 'Cs': (5.42+0j), 'Ba': (5.07+0j), (56, 130): (-3.6+0j), (56, 132): (7.8+0j), (56, 134): (5.7+0j), (56, 135): (4.67+0j), (56, 136): (4.91+0j), (56, 137): (6.83+0j), (56, 138): (4.84+0j), 'La': (8.24+0j), (57, 138): (8+0j), (57, 139): (8.24+0j), 'Ce': (4.84+0j), (58, 136): (5.8+0j), (58, 138): (6.7+0j), (58, 140): (4.84+0j), (58, 142): (4.75+0j), 'Pr': (4.58+0j), 'Nd': (7.69+0j), (60, 142): (7.7+0j), (60, 143): (14+0j), (60, 144): (2.8+0j), (60, 145): (14+0j), (60, 146): (8.7+0j), (60, 148): (5.7+0j), (60, 150): (5.3+0j), 'Pm': (12.6+0j), 'Sm': (0.8-1.65j), (62, 144): (-3+0j), (62, 147): (14+0j), (62, 148): (-3+0j), (62, 149): (-19.2-11.7j), (62, 150): (14+0j), (62, 152): (-5+0j), (62, 154): (9.3+0j), 'Eu': (7.22-1.26j), (63, 151): (6.13-2.53j), (63, 153): (8.22+0j), 'Gd': (6.5-13.82j), (64, 152): (10+0j), (64, 154): (10+0j), (64, 155): (6-17j), (64, 156): (6.3+0j), (64, 157): (-1.14-71.9j), (64, 158): (9+0j), (64, 160): (9.15+0j), 'Tb': (7.38+0j), 'Dy': (16.9-0.276j), (66, 156): (6.1+0j), (66, 158): (6+0j), (66, 160): (6.7+0j), (66, 161): (10.3+0j), (66, 162): (-1.4+0j), (66, 163): (5+0j), (66, 164): (49.4-0.79j), 'Ho': (8.01+0j), 'Er': (7.79+0j), (68, 162): (8.8+0j), (68, 164): (8.2+0j), (68, 166): (10.6+0j), (68, 167): (3+0j), (68, 168): (7.4+0j), (68, 170): (9.6+0j), 'Tm': (7.07+0j), 'Yb': (12.43+0j), (70, 168): (-4.07-0.62j), (70, 170): (6.77+0j), (70, 171): (9.66+0j), (70, 172): (9.43+0j), (70, 173): (9.56+0j), (70, 174): (19.3+0j), (70, 176): (8.72+0j), 'Lu': (7.21+0j), (71, 175): (7.24+0j), (71, 176): (6.1-0.57j), 'Hf': (7.7+0j), (72, 174): (10.9+0j), (72, 176): (6.61+0j), (72, 177): (0.8+0j), (72, 178): (5.9+0j), (72, 179): (7.46+0j), (72, 180): (13.2+0j), 'Ta': (6.91+0j), (73, 180): (7+0j), (73, 181): (6.91+0j), 'W': (4.86+0j), (74, 180): (5+0j), (74, 182): (6.97+0j), (74, 183): (6.53+0j), (74, 184): (7.48+0j), (74, 186): (-0.72+0j), 'Re': (9.2+0j), (75, 185): (9+0j), (75, 187): (9.3+0j), 'Os': (10.7+0j), (76, 184): (10+0j), (76, 186): (11.6+0j), (76, 187): (10+0j), (76, 188): (7.6+0j), (76, 189): (10.7+0j), (76, 190): (11+0j), (76, 192): (11.5+0j), 'Ir': (10.6+0j), (77, 191): None, (77, 193): None, 'Pt': (9.6+0j), (78, 190): (9+0j), (78, 192): (9.9+0j), (78, 194): (10.55+0j), (78, 195): (8.83+0j), (78, 196): (9.89+0j), (78, 198): (7.8+0j), 'Au': (7.63+0j), 'Hg': (12.692+0j), (80, 196): (30.3+0j), (80, 198): None, (80, 199): (16.9+0j), (80, 200): None, (80, 201): None, (80, 202): None, (80, 204): None, 'Tl': (8.776+0j), (81, 203): (6.99+0j), (81, 205): (9.52+0j), 'Pb': (9.405+0j), (82, 204): (9.9+0j), (82, 206): (9.22+0j), (82, 207): (9.28+0j), (82, 208): (9.5+0j), 'Bi': (8.532+0j), 'Po': None, 'At': None, 'Rn': None, 'Fr': None, 'Ra': (10+0j), 'Ac': None, 'Th': (10.31+0j), 'Pa': (9.1+0j), 'U': (8.417+0j), (92, 233): (10.1+0j), (92, 234): (12.4+0j), (92, 235): (10.47+0j), (92, 238): (8.402+0j), 'Np': (10.55+0j), 'Pu': None, (94, 238): (14.1+0j), (94, 239): (7.7+0j), (94, 240): (3.5+0j), (94, 242): (8.1+0j), 'Am': (8.3+0j), 'Cm': None, (96, 244): (9.5+0j), (96, 246): (9.3+0j), (96, 248): (7.7+0j) } ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/slddb/element_table/nlengths_pt.py0000644000175100001770000003564614566104636022625 0ustar00runnerdocker""" Rauch, H. and Waschkowski, W. (2003) Neutron Scattering Lengths in ILL Neutron Data Booklet (second edition), A.-J. Dianoux, G. Lander, Eds. Old City Publishing, Philidelphia, PA. pp 1.1-1 to 1.1-17. (https://www.ill.eu/fileadmin/user_upload/ILL/1_About_ILL/Documentation/NeutronDataBooklet.pdf) Imported from python periodictable package """ # flake8: noqa # fmt: off NEUTRON_SCATTERING_LENGTHS = { 'n': (-37+0j), (0, 1): (-37+0j), 'H': (-3.7409-9.2491656376e-05j), (1, 1): (-3.7423-9.2491656376e-05j), (1, 2): (6.674-1.4432702844e-07j), 'He': (3.26-2.0773080971999998e-06j), (2, 3): (5.74-1.48303669108j), (2, 4): (3.26+0j), 'Li': (-1.9-0.019605116579999998j), (3, 6): (2-0.26140155439999996j), (3, 7): (-2.22-1.2625138904e-05j), 'Be': (7.79-2.1134593759999998e-06j), (4, 9): (7.79-2.1134593759999998e-06j), 'B': (5.3-0.21329254492j), (5, 10): (-0.2-1.0664627246j), (5, 11): (6.65-1.5294771799999997e-06j), 'C': (6.6484-9.7330366e-07j), (6, 12): (6.6535-9.816462628e-07j), (6, 13): (6.19-3.8097886119999995e-07j), 'N': (9.36-0.0005283648439999999j), (7, 14): (9.37-0.0005311457116j), (7, 15): (6.44-6.67408224e-09j), 'O': (5.805-5.28364844e-08j), (8, 16): (5.805-2.7808676e-08j), (8, 17): (5.6-6.562847536e-05j), (8, 18): (5.84-4.44938816e-08j), 'F': (5.654-2.6696328959999997e-06j), (9, 19): (5.654-2.6696328959999997e-06j), 'Ne': (4.566-1.0845383639999999e-05j), (10, 20): (4.631-1.0011123359999998e-05j), (10, 21): (6.66-0.0001863181292j), (10, 22): (3.87-1.2791990959999998e-05j), 'Na': (3.63-0.0001473859828j), (11, 23): (3.63-0.0001473859828j), 'Mg': (5.375-1.751946588e-05j), (12, 24): (5.49-1.3904337999999999e-05j), (12, 25): (3.62-5.28364844e-05j), (12, 26): (4.89-1.0622914231999998e-05j), 'Al': (3.449-6.423804155999999e-05j), (13, 27): (3.449-6.423804155999999e-05j), 'Si': (4.15071-4.755283596e-05j), (14, 28): (4.106-4.922135651999999e-05j), (14, 29): (4.7-2.808676276e-05j), (14, 30): (4.58-2.9755283319999997e-05j), 'P': (5.13-4.783092271999999e-05j), (15, 31): (5.13-4.783092271999999e-05j), 'S': (2.847-0.0001473859828j), (16, 32): (2.804-0.0001501668504j), (16, 33): (4.74-0.0001501668504j), (16, 34): (3.48-6.312569452e-05j), (16, 36): (3-4.1713014e-05j), 'Cl': (9.5792-0.009315906459999999j), (17, 35): (11.7-0.012263626116j), (17, 37): (3.08-0.00012041156707999999j), 'Ar': (1.909-0.000187708563j), (18, 36): (24.9-0.0014460511519999999j), (18, 38): (3.5-0.00022246940799999998j), (18, 40): (1.7-0.0001835372616j), 'K': (3.67-0.000583982196j), (19, 39): (3.79-0.000583982196j), (19, 40): (3.1-0.0097330366j), (19, 41): (2.69-0.00040600666959999995j), 'Ca': (4.7-0.0001195773068j), (20, 40): (4.78-0.00011401557159999998j), (20, 42): (3.36-0.0001890989968j), (20, 43): (-1.56-0.001724137912j), (20, 44): (1.42-0.00024471634879999997j), (20, 46): (3.55-0.00020578420239999998j), (20, 48): (0.39-0.0003031145684j), 'Sc': (12.1-0.0076473858999999995j), (21, 45): (12.1-0.0076473858999999995j), 'Ti': (-3.37-0.0016935483683999998j), (22, 46): (4.72-0.00016407118839999998j), (22, 47): (3.53-0.00047274749199999996j), (22, 48): (-5.86-0.0021802001983999997j), (22, 49): (0.98-0.000611790872j), (22, 50): (5.88-4.977753004e-05j), 'V': (-0.443-0.0014126807407999998j), (23, 50): (7.6-0.0166852056j), (23, 51): (-0.402-0.001362625124j), 'Cr': (3.635-0.0008481646179999999j), (24, 50): (-4.5-0.004393770808j), (24, 52): (4.914-0.0002113459376j), (24, 53): (-4.2-0.005033370356j), (24, 54): (4.55-0.00010011123359999998j), 'Mn': (-3.75-0.003698553908j), (25, 55): (-3.75-0.003698553908j), 'Fe': (9.45-0.0007119021055999999j), (26, 54): (4.2-0.0006256952099999999j), (26, 56): (10.1-0.0007202447083999999j), (26, 57): (2.3-0.0006896551648j), (26, 58): (15-0.00035595105279999996j), 'Co': (2.49-0.0103392657368j), (27, 59): (2.49-0.0103392657368j), 'Ni': (10.3-0.0012486095524j), (28, 58): (14.4-0.0012791990959999998j), (28, 60): (2.8-0.0008064516039999999j), (28, 61): (7.6-0.0006952168999999999j), (28, 62): (-8.7-0.004032258019999999j), (28, 64): (-0.37-0.0004226918752j), 'Cu': (7.718-0.0010511679528j), (29, 63): (6.477-0.0012513904199999999j), (29, 65): (10.204-0.0006034482691999999j), 'Zn': (5.68-0.0003086763036j), (30, 64): (5.23-0.0002586206868j), (30, 66): (5.98-0.0001724137912j), (30, 67): (7.58-0.0018909899679999999j), (30, 68): (6.04-0.000305895436j), (30, 70): (6.9-2.5583981919999996e-05j), 'Ga': (7.288-0.00076473859j), (31, 69): (8.043-0.0006062291368j), (31, 71): (6.17-0.0010038932036j), 'Ge': (8.185-0.000611790872j), (32, 70): (10-0.0008342602799999999j), (32, 72): (8.51-0.00022246940799999998j), (32, 73): (5.02-0.0041991100759999995j), (32, 74): (7.58-0.00011123470399999999j), (32, 76): (8.2-4.4493881599999995e-05j), 'As': (6.58-0.0012513904199999999j), (33, 75): (6.58-0.0012513904199999999j), 'Se': (7.97-0.0032536150919999997j), (34, 74): (0.8-0.014404894167999997j), (34, 76): (12.2-0.023637374599999997j), (34, 77): (8.25-0.01167964392j), (34, 78): (8.24-0.0001195773068j), (34, 80): (7.48-0.0001696329236j), (34, 82): (6.34-1.2235817439999998e-05j), 'Br': (6.79-0.001918798644j), (35, 79): (6.79-0.00305895436j), (35, 81): (6.78-0.000750834252j), 'Kr': (7.81-0.006952168999999999j), (36, 86): (8.07-8.342602799999999e-07j), 'Rb': (7.08-0.0001056729688j), (37, 85): (7.07-0.00013348164479999998j), (37, 87): (7.27-3.3370411199999995e-05j), 'Sr': (7.02-0.00035595105279999996j), (38, 84): (5-0.0002419354812j), (38, 86): (5.68-0.0002892102304j), (38, 87): (7.41-0.00444938816j), (38, 88): (7.16-1.612903208e-05j), 'Y': (7.75-0.00035595105279999996j), (39, 89): (7.75-0.00035595105279999996j), 'Zr': (7.16-5.1446050599999995e-05j), (40, 90): (6.5-3.0589543599999995e-06j), (40, 91): (8.8-0.00032536150919999996j), (40, 92): (7.5-6.117908719999999e-05j), (40, 94): (8.3-1.3876529323999998e-05j), (40, 96): (5.5-6.3681868039999994e-06j), 'Nb': (7.054-0.00031979977399999995j), (41, 93): (7.054-0.00031979977399999995j), 'Mo': (6.715-0.0006896551648j), (42, 92): (6.93-5.283648439999999e-06j), (42, 94): (6.82-4.171301399999999e-06j), (42, 95): (6.93-0.0036429365559999998j), (42, 96): (6.22-0.00013904338j), (42, 97): (7.26-0.0006952168999999999j), (42, 98): (6.6-3.531701852e-05j), (42, 100): (6.75-0.00011123470399999999j), 'Tc': (6.8-0.005561735199999999j), 'Ru': (7.02-0.0007119021055999999j), 'Rh': (5.9-0.040266962848j), (45, 103): (5.9-0.040266962848j), 'Pd': (5.91-0.001918798644j), (46, 102): (7.7-0.0009454949839999999j), (46, 104): (7.7-0.000166852056j), (46, 105): (5.5-0.005561735199999999j), (46, 106): (6.4-8.453837503999999e-05j), (46, 108): (4.1-0.0023637374599999998j), (46, 110): (7.7-6.284760775999999e-05j), 'Ag': (5.922-0.017602891907999997j), (47, 107): (7.555-0.010456062176j), (47, 109): (4.165-0.025305895159999998j), 'Cd': (4.83-0.7007786351999999j), (48, 106): (5-0.00027808676j), (48, 108): (5.31-0.000305895436j), (48, 110): (5.78-0.00305895436j), (48, 111): (6.47-0.0066740822399999995j), (48, 112): (6.34-0.000611790872j), (48, 113): (-8-5.728587256j), (48, 114): (7.48-9.45494984e-05j), (48, 116): (6.26-2.0856507e-05j), 'In': (4.065-0.053893214088j), (49, 113): (5.39-0.0033370411199999997j), (49, 115): (4-0.056173525519999996j), 'Sn': (6.225-0.00017408231176j), (50, 112): (6-0.00027808676j), (50, 114): (6-3.170189064e-05j), (50, 115): (6-0.0083426028j), (50, 116): (6.1-3.89321464e-05j), (50, 117): (6.59-0.0006395995479999999j), (50, 118): (6.23-6.117908719999999e-05j), (50, 119): (6.28-0.000611790872j), (50, 120): (6.67-3.89321464e-05j), (50, 122): (5.93-5.005561679999999e-05j), (50, 124): (6.15-3.698553908e-05j), 'Sb': (5.57-0.0013654059916j), (51, 121): (5.71-0.00159899887j), (51, 123): (5.38-0.0010567296879999998j), 'Te': (5.68-0.001307007772j), (52, 120): (5.3-0.0006395995479999999j), (52, 122): (3.8-0.0009454949839999999j), (52, 123): (-0.05-0.11624026568j), (52, 124): (7.95-0.0018909899679999999j), (52, 125): (5.01-0.000431034478j), (52, 126): (5.55-0.0002892102304j), (52, 128): (5.88-5.97886534e-05j), (52, 130): (6.01-8.064516039999999e-05j), 'I': (5.28-0.001710233574j), (53, 127): (5.28-0.001710233574j), 'Xe': (4.69-0.006646273563999999j), 'Cs': (5.42-0.008064516039999999j), (55, 133): (5.42-0.008064516039999999j), 'Ba': (5.07-0.000305895436j), (56, 130): (-3.6-0.0083426028j), (56, 132): (7.8-0.00194660732j), (56, 134): (5.7-0.00055617352j), (56, 135): (4.66-0.0016129032079999998j), (56, 136): (4.9-0.0001890989968j), (56, 137): (6.82-0.001001112336j), (56, 138): (4.83-7.50834252e-05j), 'La': (8.24-0.0024944382372j), (57, 138): (8-0.01585094532j), (57, 139): (8.24-0.0024833147667999997j), 'Ce': (4.84-0.00017519465879999998j), (58, 136): (5.76-0.002030033348j), (58, 138): (6.65-0.000305895436j), (58, 140): (4.81-0.00015850945319999997j), (58, 142): (4.72-0.00026418242199999995j), 'Pr': (4.58-0.00319799774j), (59, 141): (4.58-0.00319799774j), 'Nd': (7.69-0.014043381379999999j), (60, 142): (7.7-0.005200222411999999j), (60, 143): (14-0.09371523811999999j), (60, 144): (2.8-0.001001112336j), (60, 145): (14-0.01167964392j), (60, 146): (8.7-0.00038932146399999997j), (60, 148): (5.7-0.0006952168999999999j), (60, 150): (5.28-0.000333704112j), 'Pm': (12.6-0.046829810384j), 'Sm': -1.64682979272j, (62, 144): (-3-0.00019466073199999999j), (62, 147): (14-0.01585094532j), (62, 148): (-3-0.000667408224j), (62, 149): (18.7-11.701890860799999j), (62, 150): (14-0.028921023039999997j), (62, 152): (-5-0.05728587255999999j), (62, 154): (8-0.002335928784j), 'Eu': (5.3-1.2597330227999999j), (63, 153): (8.22-0.08676306912j), 'Gd': (9.5-13.820911972j), (64, 152): (10-0.2043937686j), (64, 154): (10-0.023637374599999997j), (64, 155): (13.8-16.991101036j), (64, 156): (6.3-0.00041713013999999997j), (64, 157): (4-72.02447083999999j), (64, 158): (9-0.000611790872j), (64, 160): (9.15-0.0002141268052j), 'Tb': (7.34-0.006507230183999999j), (65, 159): (7.34-0.006507230183999999j), 'Dy': (16.9-0.27641823944j), (66, 156): (6.1-0.00917686308j), (66, 158): (6-0.011957730679999999j), (66, 160): (6.7-0.01557285856j), (66, 161): (10.3-0.166852056j), (66, 162): (-1.4-0.05394883144j), (66, 163): (5-0.034482758239999994j), (66, 164): (49.4-0.7897663984j), 'Ho': (8.44-0.017992213372j), (67, 165): (8.44-0.017992213372j), 'Er': (7.79-0.044215794839999996j), (68, 162): (9.01-0.005283648439999999j), (68, 164): (7.95-0.0036151278799999996j), (68, 166): (10.51-0.005450500496j), (68, 167): (3.06-0.18325917483999998j), (68, 168): (7.43-0.0007619577224j), (68, 170): (9.61-0.0016129032079999998j), 'Tm': (7.07-0.027808675999999997j), (69, 169): (7.07-0.027808675999999997j), 'Yb': (12.41-0.009677419247999999j), (70, 168): (-4.07-0.6201334747999999j), (70, 170): (6.8-0.0031701890639999997j), (70, 171): (9.7-0.013515016535999999j), (70, 172): (9.5-0.00022246940799999998j), (70, 173): (9.56-0.004755283596j), (70, 174): (19.2-0.019299221144j), (70, 176): (8.7-0.0007925472659999999j), 'Lu': (7.21-0.02057842024j), (71, 175): (7.28-0.00583982196j), (71, 176): (6.1-0.5742491594j), 'Hf': (7.77-0.028948831715999997j), (72, 174): (10.9-0.15600667236j), (72, 176): (6.61-0.006535038859999999j), (72, 177): (0.8-0.10372636147999999j), (72, 178): (5.9-0.02335928784j), (72, 179): (7.46-0.011401557159999999j), (72, 180): (13.2-0.0036262513503999994j), 'Ta': (6.91-0.005728587256j), (73, 180): (7-0.15656284588j), (73, 181): (6.91-0.0057007785799999995j), 'W': (4.755-0.0050889877079999995j), (74, 180): (5-0.0083426028j), (74, 182): (7.04-0.005756395931999999j), (74, 183): (6.59-0.0028086762759999997j), (74, 184): (7.55-0.00047274749199999996j), (74, 186): (-0.73-0.010539488203999999j), 'Re': (9.2-0.024944382371999998j), (75, 185): (9-0.03114571712j), (75, 187): (9.3-0.021245828464j), 'Os': (10.7-0.00444938816j), (76, 184): (10-0.83426028j), (76, 186): (12-0.022246940799999997j), (76, 187): (10-0.08898776319999999j), (76, 188): (7.8-0.001307007772j), (76, 189): (11-0.006952168999999999j), (76, 190): (11.4-0.0036429365559999998j), (76, 192): (11.9-0.00055617352j), 'Ir': (10.6-0.118186873j), 'Pt': (9.6-0.002864293628j), (78, 190): (9-0.042269187519999994j), (78, 192): (9.9-0.0027808675999999996j), (78, 194): (10.55-0.00040044493439999994j), (78, 195): (8.91-0.0076473858999999995j), (78, 196): (9.89-0.00020022246719999997j), (78, 198): (7.8-0.0010177975416j), 'Au': (7.9-0.027433258874j), (79, 197): (7.9-0.027433258874j), 'Hg': (12.595-0.103531700748j), (80, 196): (30.3-0.8565072208j), (80, 199): (16.9-0.5978865339999999j), (80, 202): (11.002-0.0013598442563999998j), 'Tl': (8.776-0.0009538375868j), (81, 203): (8.51-0.0031701890639999997j), (81, 205): (8.87-2.8921023039999995e-05j), 'Pb': (9.401-4.755283596e-05j), (82, 204): (10.893-0.00018075639399999999j), (82, 206): (9.221-8.342602799999999e-06j), (82, 207): (9.286-0.00019438264523999996j), (82, 208): (9.494-1.334816448e-07j), 'Bi': (8.532-9.399332487999998e-06j), (83, 209): (8.532-9.399332487999998e-06j), 'Ra': (10-0.0035595105279999997j), 'Th': (10.31-0.0020494994212j), (90, 232): (10.31-0.0020494994212j), 'Pa': (9.1-0.05578420405599999j), (91, 231): (9.1-0.05578420405599999j), 'U': (8.417-0.0021051167732j), (92, 234): (12.4-0.027836484675999997j), (92, 235): (10.5-0.18934927488399997j), (92, 238): (8.407-0.0007452725168j), 'Np': (10.55-0.048915461083999995j), 'Pu': (7.7-0.28289766094799995j), 'Am': (8.3-0.020939933028j), 'Cm': (9.5-0.004505005511999999j) } ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/slddb/element_table/xray_henke.py0000644000175100001770000603055614566104636022436 0ustar00runnerdocker""" Data downloaded from Henke tables at https://henke.lbl.gov/optical_constants/asf.html """ nan = float("nan") # flake8: noqa # fmt: off XRAY_SCATTERING_FACTORS = { 'H': [ [0.01, 0.0101617, 0.0103261, 0.0104931, 0.0106628, 0.0108353, 0.0110106, 0.0111886, 0.0113696, 0.0115535, 0.0117404, 0.011930300000000001, 0.0121232, 0.0123193, 0.0125186, 0.012721, 0.0129268, 0.013135899999999999, 0.0133483, 0.0135642, 0.0137836, 0.014006600000000001, 0.0142331, 0.0144633, 0.0146973, 0.014935, 0.0151765, 0.015422, 0.0156714, 0.0159, 0.0161, 0.016182500000000002, 0.0164442, 0.0167102, 0.0169805, 0.0172551, 0.0175342, 0.017817799999999998, 0.018106, 0.018398900000000003, 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mtime=1708689822.0 orsopy-1.2.0/orsopy/slddb/element_table/xray_nist.py0000644000175100001770000456306214566104636022322 0ustar00runnerdocker""" Data downloaded from NIST Standard Reference Database at https://physics.nist.gov/PhysRefData/FFast/html/form.html """ nan = float("nan") # flake8: noqa # fmt: off XRAY_SCATTERING_FACTORS = { 'H': [ [0.01069, 0.01142761, 0.01221612, 0.01305903, 0.013328, 0.013532, 0.0135864, 0.013668, 0.013872, 0.0139601, 0.01492335, 0.01595306, 0.01705382, 0.01823053, 0.01948844, 0.02083314, 0.02227063, 0.0238073, 0.02545001, 0.02720606, 0.02908327, 0.03109002, 0.03323523, 0.03552846, 0.03797993, 0.04060054, 0.04340198, 0.04639671, 0.04959809, 0.05302035, 0.05667876, 0.06058959, 0.06477028, 0.06923942, 0.07401695, 0.07912411, 0.08458368, 0.09041995, 0.09665893, 0.1033284, 0.1104581, 0.1180797, 0.1262272, 0.1349368, 0.1442475, 0.1542005, 0.1648404, 0.1762144, 0.1883732, 0.2013709, 0.2152655, 0.2301188, 0.245997, 0.2629708, 0.2811158, 0.3005128, 0.3212482, 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10.82, 10.587, 10.043, 9.0627, 8.177, 7.3433, 6.576, 5.893, 5.2854, 4.73, 4.2372, 3.7996, 3.3967, 3.0332, 2.7107, 2.4243, 2.1699, 1.9436, 1.7422, 1.5628, 1.4021, 1.2542, 1.1164, 0.99385, 0.88245, 0.78376, 0.70418, 0.69658, 0.68558, 0.68076, 2.9507, 2.8843, 2.7419, 2.4727, 2.2281, 2.0069, 1.8075, 1.627, 1.464, 1.3174, 1.1856, 1.067, 0.9605, 0.86554, 0.78024, 0.70343, 0.63425, 0.57194, 0.51581, 0.46523, 0.41966, 0.37858]] } ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/slddb/importers.py0000644000175100001770000001034414566104636017510 0ustar00runnerdocker""" Functions to create database compatible entries from other file formats. """ import os import pathlib from .dbconfig import db_lookup from .material import Formula, PolymerSequence class Importer(dict): """ Base class for importing database entries. Includes checks for correctness used by all importers. """ formula = None def __init__(self, filename, validate=True): self.filename = filename self.name = os.path.basename(filename).rsplit(".", 1)[0] data = self.build_data() if validate: self.validate(name=self.name, formula=self.formula, **data) dict.__init__(self, data) @staticmethod def validate(**full_entry): # check for all values of the data dictionary if the format is valid for key, value in full_entry.items(): if not db_lookup[key][1].validate(value): raise ValueError(f"Can not import dataset, failed to validate value '{value}' for key '{key}'") def build_data(self): raise NotImplementedError("Importer has to be subclassed with _build_data implemented.") def __repr__(self): return f'MaterialData(name="{self.name}", formula={repr(self.formula)} , data={dict.__repr__(self)})' class CifImporter(Importer): suffix = "cif" def __init__(self, filename, validate=True, sequence=1): self.sequence = sequence super().__init__(filename, validate=validate) @staticmethod def float_werr(value): # Convert CIF entry that might have an uncertainty to float return float(value.split("(")[0]) def build_data(self): try: import CifFile except ImportError: raise RuntimeError("You have to install PyCifRW python package to be able to import cif files") output = {"data_origin": "diffraction", "comments": "imported from CIF file", "physical_state": "solid"} cf = CifFile.ReadCif(pathlib.Path(self.filename).as_uri()) block = cf.first_block() if "_chemical_formula_sum" in block: formula = Formula(block["_chemical_formula_sum"]) elif "_entity_poly.pdbx_seq_one_letter_code" in block: txt = block["_entity_poly.pdbx_seq_one_letter_code"] if type(txt) is list: formula = PolymerSequence(txt[self.sequence - 1]) else: formula = PolymerSequence(txt) output["tags"] = ["biology", "polymer"] output["reference"] = "Protein Data Bank (PDB)" output["ref_website"] = "https://www.rcsb.org/" if "_citation.pdbx_database_id_DOI" in block: output["doi"] = block["_citation.pdbx_database_id_DOI"][0] else: raise ValueError("Could not locate chemical formula or one letter PDB sequence") if "_exptl_crystal_density_diffrn" in block: output["density"] = self.float_werr(block["_exptl_crystal_density_diffrn"]) elif "_cell_volume" in block and "_cell_formula_units_Z" in block: output["FU_volume"] = self.float_werr(block["_cell_volume"]) / self.float_werr( block["_cell_formula_units_Z"] ) # ų elif "_entity_poly.pdbx_seq_one_letter_code" in block: # will use database FU_volume to deduce polymer density pass else: raise ValueError("No data to deduce material density") if "_chemical_name_mineral" in block: self.name = block["_chemical_name_mineral"] if all([ii in block for ii in ["_journal_name_full", "_journal_volume", "_journal_year", "_publ_author_name"]]): authors = ", ".join(block["_publ_author_name"]) journal = block["_journal_name_full"] volume = block["_journal_volume"] year = block["_journal_year"] if "_journal_page_first" in block: page = block["_journal_page_first"] else: page = "-" output["reference"] = f"{authors}; {journal}, {volume}, p. {page} ({year})".replace("\n", " ") if "_journal_paper_doi" in block: output["doi"] = "https://doi.org/" + block["_journal_paper_doi"] self.formula = formula return output importers = [CifImporter] ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/slddb/material.py0000644000175100001770000003616214566104636017270 0ustar00runnerdocker""" Class to hold information for one material and allow calculation of x-ray and neutron SLDs for different applications. """ from numpy import array, pi from ..utils.chemical_formula import Formula from .constants import (Cu_kalpha, E_to_lambda, Mo_kalpha, dens_D2O, dens_H2O, fm2angstrom, muB, r_e, r_e_angstrom, rho_of_M, u2g) from .element_table import get_element SUBSCRIPT_DIGITS = "₀₁₂₃₄₅₆₇₈₉" class PolymerSequence(str): """ Used to represent a chain of amino acids. Currently, no checking is done and this is just a string containing the appropriate letters. """ class Material: """ Units used: b: fm fu_volume: ų fu_dens: 1/ų dens: g/cm³ roh_n: Å^{-2} roh_m: Å^{-2} mu: muB/FU M: kA/m = emu/cm³ """ def __init__( self, elements, dens=None, fu_volume=None, rho_n=None, mu=0.0, xsld=None, xE=None, fu_dens=None, M=None, ID=None, name=None, extra_data=None, ): if type(elements) is str: elements = Formula(elements) if type(elements) is Formula: elements = [(get_element(element), amount) for element, amount in elements] self.elements = elements # generate formula unit density using different priority of possible inputs if fu_volume is not None: if dens is not None or fu_dens is not None: raise ValueError("fu_volume can't be supplied together with a density value") self.fu_dens = 1.0 / fu_volume elif dens is not None: if fu_dens is not None: raise ValueError("dens and fu_dens can't be provided at the same time") self.fu_dens = dens / self.fu_mass / u2g * 1e-24 elif fu_dens is not None: self.fu_dens = fu_dens elif rho_n is not None: self.fu_dens = abs(rho_n / self.fu_b) / fm2angstrom elif xsld is not None and xE is not None: self.fu_dens = abs(xsld / self.f_of_E(xE)) * (1.0 / r_e_angstrom) else: raise ValueError("Need to provide means to calculate density, {dens, fu_volume, rho_n, xsld+xE}") if M is not None: if mu != 0.0: raise ValueError("M and mu can't be provided at the same time") self.M = M else: self.mu = mu self.ID = ID self.name = name self.extra_data = extra_data or {} @property def fu_volume(self): return 1.0 / self.fu_dens @property def rho_n(self): return self.fu_b * self.fu_dens * fm2angstrom # Å^-1 @property def rho_m(self): return self.M * rho_of_M @property def M(self): return self.mu * muB * self.fu_dens @M.setter def M(self, value): self.mu = value / self.fu_dens / muB def f_of_E(self, E=Cu_kalpha): f = 0.0 for element, number in self.elements: f += number * element.f_of_E(E) return f def rho_of_E(self, E): if E == "Cu": E = Cu_kalpha elif E == "Mo": E = Mo_kalpha f = self.f_of_E(E) return f * r_e * self.fu_dens * fm2angstrom # Å^-2 def delta_of_E(self, E): rho = self.rho_of_E(E) lamda = E_to_lambda / E return lamda ** 2 / 2.0 / pi * rho.real def beta_of_E(self, E): rho = self.rho_of_E(E) lamda = E_to_lambda / E return -(lamda ** 2) / 2.0 / pi * rho.imag def mu_of_E(self, E): rho = self.rho_of_E(E) lamda = E_to_lambda / E return -lamda * 2.0 * rho.imag def rho_vs_E(self): # generate full energy range data for E,SLD E = self.elements[0][0].E for element, number in self.elements: E = E[(E >= element.E.min()) & (E <= element.E.max())] rho = array([self.rho_of_E(Ei) for Ei in E]) return E, rho def delta_vs_E(self): E, rho = self.rho_vs_E() lamda = E_to_lambda / E return E, lamda ** 2 / 2.0 / pi * rho.real def beta_vs_E(self): E, rho = self.rho_vs_E() lamda = E_to_lambda / E return E, -(lamda ** 2) / 2.0 / pi * rho.imag def mu_vs_E(self): E, rho = self.rho_vs_E() lamda = E_to_lambda / E return E, -lamda * 2.0 * rho.imag @property def dens(self): return self.fu_mass * u2g * self.fu_dens * 1e24 # g/cm³ @property def fu_mass(self): m = 0.0 for element, number in self.elements: if element.mass is None: raise ValueError(f"No mass known for element {element}") m += number * element.mass return m @property def fu_b(self): b = 0.0 for element, number in self.elements: b += number * element.b return b @property def has_ndata(self): return any([element.has_ndata for element, number in self.elements]) def b_of_L(self, Li): b = 0.0 for element, number in self.elements: b += number * element.b_of_L(Li) return b def rho_n_of_L(self, Li): return self.b_of_L(Li) * self.fu_dens * fm2angstrom def b_vs_L(self): # generate full energy range data for Lambda,SLD if not self.has_ndata: # no energy dependent cross-sections b0 = self.fu_b return array([0.05, 50.0]), array([b0, b0]) L = [el for el, n in self.elements if el.has_ndata][0].Lamda b = array([self.b_of_L(Li) for Li in L]) return L, b def rho_n_vs_L(self): L, b = self.b_vs_L() return L, b * self.fu_dens * fm2angstrom @property def formula(self): output = "" for element, number in self.elements: output += element.symbol + str(number) return Formula(output) @staticmethod def convert_subscript(number): if number == 1.0: return "" nstr = str(number) out = "" for digit in nstr: if digit == ".": if number.is_integer(): break out += "." else: out += SUBSCRIPT_DIGITS[int(digit)] return out @property def deuterated(self): # returns a copy of this material with all hydrogens replaced by deuterium but same fu_volume dformula = Formula(self.formula) if "H" in dformula: Hidx = dformula.index("H") dformula[Hidx] = ("D", dformula[Hidx][1]) if "Hx" in dformula: Hidx = dformula.index("Hx") dformula[Hidx] = ("D", dformula[Hidx][1]) dformula.merge_same() if self.name is None: dname = None else: dname = "d" + self.name return Material(dformula, fu_dens=self.fu_dens, name=dname, extra_data=self.extra_data) def deuterate(self, fraction): """ Return a partially deuterated molecule with fraction of D instead of H. """ fh = self.formula fd = self.deuterated.formula return Material((1.0 - fraction) * fh + fraction * fd, fu_dens=self.fu_dens, extra_data=self.extra_data) @property def edeuterated(self): # returns a copy of this material with all non-exchangable hydrogens replaced by deuterium but same fu_volume dformula = Formula(self.formula) if "H" in dformula: Hidx = dformula.index("H") dformula[Hidx] = ("D", dformula[Hidx][1]) dformula.merge_same() if self.name is None: dname = None else: dname = "d" + self.name return Material(dformula, fu_dens=self.fu_dens, name=dname, extra_data=self.extra_data) @property def exchanged(self): # returns a copy of this material with all Hx replaced by deuterium but same fu_volume eformula = Formula(self.formula) if "Hx" in eformula: Hidx = eformula.index("Hx") eformula[Hidx] = ("D", eformula[Hidx][1]) eformula.merge_same() if self.name is None: dname = None else: dname = "e" + self.name return Material(eformula, fu_dens=self.fu_dens, name=dname, extra_data=self.extra_data) @property def not_exchanged(self): # returns a copy of this material with all Hx replaced by normal hydrogen but same fu_volume eformula = Formula(self.formula) if "Hx" in eformula: Hidx = eformula.index("Hx") eformula[Hidx] = ("H", eformula[Hidx][1]) eformula.merge_same() if self.name is None: dname = None else: dname = "e" + self.name return Material(eformula, fu_dens=self.fu_dens, name=dname, extra_data=self.extra_data) def exchange(self, D_fraction, D2O_fraction, exchange=0.9): """ Return a partially deuterated modlecule within H2O/D2O solution given amount of exchange. """ # fractionally deuterated molecule without Hx hd = (1.0 - D_fraction) * self.not_exchanged.formula + D_fraction * self.deuterated.formula # fully exchanged molecule exchange_diff = self.exchanged.formula - self.not_exchanged.formula exh2o = hd - D_fraction * exchange_diff exd2o = hd - (D_fraction - 1.0) * exchange_diff # partial exchanged molecule in_h2o = (1.0 - exchange) * hd + exchange * exh2o in_d2o = (1.0 - exchange) * hd + exchange * exd2o res_formula = (1.0 - D2O_fraction) * in_h2o + D2O_fraction * in_d2o res_formula.merge_same() return Material(res_formula, fu_volume=self.fu_volume) @property def match_point(self): # return the fraction of H2O required to match the material contrast rh2o = H2O.rho_n.real rd2o = D2O.rho_n.real rh = self.exchange(0.0, 0.0).rho_n.real rd = self.exchange(0.0, 1.0).rho_n.real mp = (rh2o - rh) / (rd + rh2o - rh - rd2o) return mp def match_exchange(self, D_fraction=0.0, exchange=0.9): # return the D2O match point for a given deuteration and exchange fraction rh2o = H2O.rho_n.real rd2o = D2O.rho_n.real rh = self.exchange(D_fraction, 0.0, exchange=exchange).rho_n.real rd = self.exchange(D_fraction, 1.0, exchange=exchange).rho_n.real mp = (rh2o - rh) / (rd + rh2o - rh - rd2o) return mp def export(self, xray_units="sld"): """ Export material data to dictionary. xray_units: one of "edens", "n_db" or "sld" """ if xray_units not in ["sld", "edens", "n_db"]: raise ValueError(f'Not a valid xray unit {xray_units}, use "edens", "n_db" or "sld"') out = {"ID": self.ID} out.update(self.extra_data) out["name"] = self.name out["formula"] = str(self.formula) out["density"] = self.dens out["fu_dens"] = self.fu_dens out["fu_volume"] = self.fu_volume out["fu_mass"] = self.fu_mass out["fu_b"] = repr(self.fu_b) out["rho_n"] = repr(self.rho_n) out["rho_n_mag"] = self.rho_m if self.has_ndata: L, rho_n = self.rho_n_vs_L() out["neutron_lambda"] = L.tolist() out["neutron_rho_real"] = rho_n.real.tolist() out["neutron_rho_imag"] = rho_n.imag.tolist() out["d2o_match_point"] = 100.0 * self.match_point out["mu"] = self.mu out["M"] = self.M if xray_units == "n_db": out["delta_Cu_kalpha"] = self.delta_of_E(Cu_kalpha) out["beta_Cu_kalpha"] = self.beta_of_E(Cu_kalpha) out["delta_Mo_kalpha"] = self.delta_of_E(Mo_kalpha) out["beta_Mo_kalpha"] = self.beta_of_E(Mo_kalpha) E, delta = self.delta_vs_E() E, beta = self.beta_vs_E() out["xray_E"] = E.tolist() out["xray_delta"] = delta.tolist() out["xray_beta"] = beta.tolist() else: if xray_units == "edens": factor = 1.0e5 / r_e else: factor = 1.0 out["rho_Cu_kalpha"] = repr(factor * self.rho_of_E(Cu_kalpha)) out["rho_Mo_kalpha"] = repr(factor * self.rho_of_E(Mo_kalpha)) E, rho = self.rho_vs_E() out["xray_E"] = E.tolist() out["xray_real"] = (factor * rho).real.tolist() out["xray_imag"] = (factor * rho).imag.tolist() out["units"] = { "density": "g/cm**3", "fu_dens": "1/angstrom**3", "fu_volume": "angstrom**3", "fu_mass": "u", "fu_b": "fm", "rho_n": "1/angstrom**2", "rho_n_mag": "1/angstrom**2", "mu": "muB", "M": "emu/cm**3", "xray_E": "keV", } if xray_units == "n_db": out["units"]["xray_values"] = "1" elif xray_units == "edens": out["units"]["xray_values"] = "r_e/angstrom**3" else: out["units"]["xray_values"] = "1/angstrom**2" if self.has_ndata: out["units"]["neutron_lambda"] = "angstrom" out["units"]["neutron_values"] = "1/angstrom**2" return out def __add__(self, other): # add two materials by adding the chemical formula and FU_volume of each element. if not isinstance(other, Material): raise ValueError("Can only combine two Material instances.") fout = dict(self.elements) for ele, number in other.elements: if ele in fout: fout[ele] += number else: fout[ele] = number fout = list(fout.items()) Vout = self.fu_volume + other.fu_volume mout = self.mu + other.mu return Material(fout, fu_volume=Vout, mu=mout) def __mul__(self, other): """ Calculate a multiple of this material, mostly useful when combining different components. The SLD should stay the same as the formula as well as the FU_volume are multiplied with the same amount. """ if type(other) in [int, float]: if other <= 0: raise ValueError("Can only multiply material with positive number") fout = [(ele, number * other) for ele, number in self.elements] return Material(fout, fu_volume=self.fu_volume * other, mu=self.mu * other) else: raise ValueError("Can only multiply material by scalar") def __rmul__(self, other): return self.__mul__(other) def __str__(self): output = "" for element, number in self.elements: nstr = self.convert_subscript(number) output += element.symbol + nstr return output def __repr__(self): output = "" if self.name: output += f"{self.name}=" output += "Material(" output += str([(ei.symbol, num) for ei, num in self.elements]) output += f", fu_volume={self.fu_volume}" if self.ID: output += f", ID={self.ID}" output += ")" return output H2O = Material(Formula("H2O"), dens=dens_H2O) D2O = Material(Formula("D2O"), dens=dens_D2O) ././@PaxHeader0000000000000000000000000000003400000000000010212 xustar0028 mtime=1708689843.3728464 orsopy-1.2.0/orsopy/slddb/tests/0000755000175100001770000000000014566104663016252 5ustar00runnerdocker././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/slddb/tests/__init__.py0000644000175100001770000000000014566104636020351 0ustar00runnerdocker././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/slddb/tests/test_converters.py0000644000175100001770000002145414566104636022063 0ustar00runnerdockerimport json import unittest from datetime import datetime from numpy import array, ndarray, testing from orsopy.slddb.converters import (CArray, CComplex, CDate, Cdoi, CFormula, CLimited, CMultiSelect, Converter, CSelect, CType, CUrl) from orsopy.slddb.material import Formula class TestConverter(unittest.TestCase): def test_int(self): conv = CType(int, int) self.assertEqual(14, conv.revert(conv.convert(14))) self.assertEqual(conv.sql_type, "INT") self.assertTrue(type(conv.convert("13")) is int) self.assertTrue(type(conv.revert(13)) is int) with self.assertRaises(ValueError): conv.convert("13.4") with self.assertRaises(ValueError): conv.revert("13") def test_float(self): conv = CType(float, float) self.assertEqual(14.5, conv.revert(conv.convert(14.5))) self.assertEqual(conv.sql_type, "REAL") self.assertTrue(type(conv.convert("13.5")) is float) self.assertTrue(type(conv.revert(13.5)) is float) with self.assertRaises(ValueError): conv.convert("13a") with self.assertRaises(ValueError): conv.revert("13.5") def test_complex(self): conv = CComplex() self.assertEqual(14.5 + 3j, conv.revert(conv.convert(14.5 + 3j))) with self.assertRaises(ValueError): conv.convert("13a") with self.assertRaises(TypeError): conv.convert(b"abc") with self.assertRaises(ValueError): conv.revert(b"13.5") with self.assertRaises(TypeError): conv.revert("13.5") def test_str(self): conv = CType(str, str) self.assertEqual("abc", conv.revert(conv.convert("abc"))) self.assertEqual(conv.sql_type, "TEXT") self.assertTrue(type(conv.convert("13")) is str) self.assertTrue(type(conv.revert("13")) is str) with self.assertRaises(ValueError): conv.revert(b"abc") with self.assertRaises(ValueError): conv.revert(14) def test_bytes(self): conv = CType(bytes, bytes) self.assertEqual(b"abc", conv.revert(conv.convert(b"abc"))) self.assertEqual(conv.sql_type, "BLOB") self.assertTrue(type(conv.convert(b"13")) is bytes) self.assertTrue(type(conv.revert(b"13")) is bytes) with self.assertRaises(ValueError): conv.revert("abc") with self.assertRaises(ValueError): conv.revert(14) def test_formula(self): conv = CFormula() start_formula = Formula("Fe2O3") self.assertEqual(str(start_formula), conv.revert(conv.convert(str(start_formula)))) self.assertEqual(str(start_formula), conv.revert(conv.convert(start_formula))) with self.assertRaises(ValueError): conv.convert("z1o") def test_url(self): conv = CUrl() self.assertEqual("http://www.abc.de", conv.revert(conv.convert("http://www.abc.de"))) self.assertEqual("https://www.abc.de", conv.revert(conv.convert("https://www.abc.de"))) self.assertEqual(conv.sql_type, "TEXT") self.assertTrue(type(conv.convert("http://www.abc.de")) is str) self.assertTrue(type(conv.revert("http://www.abc.de")) is str) with self.assertRaises(ValueError): conv.convert("abc") with self.assertRaises(ValueError): conv.revert(14) with self.assertRaises(ValueError): conv.convert("https://abc") with self.assertRaises(ValueError): conv.convert("ftp://www.abc.de") with self.assertRaises(ValueError): conv.convert("ssh://www.abc.de") with self.assertRaises(ValueError): conv.revert(b"abc") def test_doi(self): conv = Cdoi() self.assertEqual( "https://doi.org/10.1107/S2052520616017935", conv.revert(conv.convert("10.1107/S2052520616017935")) ) self.assertEqual( "https://doi.org/10.1107/S2052520616017935", conv.revert(conv.convert("https://doi.org/10.1107/S2052520616017935")), ) self.assertEqual(conv.sql_type, "TEXT") self.assertTrue(type(conv.convert("https://doi.org/10.1107/S2052520616017935")) is str) with self.assertRaises(ValueError): conv.convert("http://doi.org/10.1107/S2052520616017935") with self.assertRaises(ValueError): conv.convert("ftp://www.abc.de") with self.assertRaises(ValueError): conv.convert("https://www.abc.de") def test_date(self): conv = CDate() now = datetime.now() # round off the sub-seconds now = datetime.strptime(now.strftime("%Y-%m-%d %H:%M:%S"), "%Y-%m-%d %H:%M:%S") self.assertEqual(now, conv.revert(conv.convert(now))) self.assertEqual(now, conv.revert(conv.convert(now.strftime("%Y-%m-%d %H:%M:%S")))) def test_select(self): conv = CSelect(["o1", "o2", "o3"]) self.assertEqual("o1", conv.revert(conv.convert("o1"))) with self.assertRaises(ValueError): conv.convert("o4") def test_multiselect(self): conv = CMultiSelect(["o1", "o2", "o3"]) self.assertEqual(["o1"], conv.revert(conv.convert(["o1"]))) self.assertEqual(["o2", "o1"], conv.revert(conv.convert(["o2", "o1"]))) with self.assertRaises(ValueError): conv.convert(["o4"]) def test_non_sqtype(self): with self.assertRaises(TypeError): CType(str, array) def test_limited_float(self): conv = CLimited(float, float, -3.0, 5.4) self.assertEqual(3.5, conv.revert(conv.convert(3.5))) self.assertEqual(conv.sql_type, "REAL") self.assertTrue(type(conv.convert("3.5")) is float) self.assertTrue(type(conv.revert(3.5)) is float) with self.assertRaises(ValueError): conv.convert("13a") with self.assertRaises(ValueError): conv.revert("13.5") self.assertTrue(conv.validate(-3.0)) self.assertTrue(conv.validate(5.4)) self.assertFalse(conv.validate(-3.1)) self.assertFalse(conv.validate(5.5)) def test_array_general(self): conv = CArray() a = array([1, 2, 4, 5, 6]) b = array([[1, 2], [3, 4]]) self.assertTrue(type(conv.revert(conv.convert(a))) is ndarray) testing.assert_array_equal(a, conv.revert(conv.convert(a))) testing.assert_array_equal(b, conv.revert(conv.convert(b))) self.assertIsNone(conv.revert(None)) with self.assertRaises(TypeError): conv.revert(conv.convert(a).decode("ascii")) def test_array_dimension(self): conv = CArray(ndim=1) a = array([1, 2, 4, 5, 6]) testing.assert_array_equal(a, conv.revert(conv.convert(a))) with self.assertRaises(ValueError): b = array([[1, 2], [3, 4]]) conv.revert(conv.convert(b)) def test_array_shape(self): conv = CArray(shape=(2, 2)) with self.assertRaises(ValueError): a = array([1, 2, 4, 5, 6]) conv.convert(a) with self.assertRaises(ValueError): a = array([[1, 2, 4], [5, 6, 7]]) conv.convert(a) b = array([[1, 2], [3, 4]]) testing.assert_array_equal(b, conv.revert(conv.convert(b))) def test_class(self): class Test(Converter): def __init__(self): pass with self.assertRaises(TypeError): Test() def test_validate(self): conv = CType(float, float) self.assertTrue(conv.validate(13.4)) self.assertFalse(conv.validate("abc")) conv = CLimited(float, float, -3.0, 5.4) self.assertFalse(conv.validate(-4.0)) self.assertFalse(conv.validate("abc")) def test_serialize(self): conv = CType(float, float) json.dumps(conv.revert_serializable(2.3)) conv = CDate() now = datetime.now() # round off the sub-seconds now = now.strftime("%Y-%m-%d %H:%M:%S") json.dumps(conv.revert_serializable(now)) conv = CComplex() json.dumps(conv.revert_serializable(None)) json.dumps(conv.revert_serializable(conv.convert(14.5 + 3j))) conv = CArray() a = array([1, 2, 4, 5, 6]) c = array([1, 2, 4, 5, 6], dtype=complex) json.dumps(conv.revert_serializable(None)) json.dumps(conv.revert_serializable(conv.convert(a))) json.dumps(conv.revert_serializable(conv.convert(c))) def test_html(self): for conv in [ CType(float, float), CFormula(), CLimited(float, float, 0.0, 3.4), CComplex(), CSelect(["abc", "def", "ghi"]), CMultiSelect(["abc", "def", "ghi"]), CDate(), CUrl(), ]: conv.html_input("abc", "def") ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/slddb/tests/test_dbcreation.py0000644000175100001770000000705614566104636022005 0ustar00runnerdockerimport sys import unittest from numpy import ndarray, testing from orsopy.slddb import SLDDB, dbconfig, element_table class TestCreateDB(unittest.TestCase): @classmethod def setUpClass(cls): cls.db = SLDDB(":memory:") cls.db.create_database() @classmethod def tearDownClass(cls): del cls.db def test_tables(self): c = self.db.db.cursor() c.execute("SELECT name FROM sqlite_master WHERE type='table'") items = c.fetchall() for i, tbl in enumerate([dbconfig.DB_MATERIALS_NAME]): with self.subTest(msg=tbl, i=i): self.assertTrue((tbl,) in items) def test_element_search(self): with self.subTest("database search", i=0): s1 = element_table.get_element("Si") s2 = element_table.get_element(14) with self.subTest("equality", i=0): self.assertEqual(s1.Z, s2.Z) self.assertEqual(s1.symbol, s2.symbol) self.assertEqual(s1.mass, s2.mass) self.assertEqual(s1.b, s2.b) testing.assert_array_equal(s1._xdata, s2._xdata) def test_add_field(self): global dbconfig # call without changes self.db.update_fields() # call with appending column dbconfig.DB_MATERIALS_FIELDS.append("testadd") dbconfig.DB_MATERIALS_CONVERTERS.append(dbconfig.DB_MATERIALS_CONVERTERS[-1]) dbconfig.DB_MATERIALS_FIELD_DEFAULTS.append(dbconfig.DB_MATERIALS_FIELD_DEFAULTS[-1]) dbconfig.db_lookup = dict( [ (field, (i, converter, default)) for i, (field, converter, default) in enumerate( zip( dbconfig.DB_MATERIALS_FIELDS, dbconfig.DB_MATERIALS_CONVERTERS, dbconfig.DB_MATERIALS_FIELD_DEFAULTS, ) ) ] ) self.db.update_fields() # call with inserted column dbconfig.DB_MATERIALS_FIELDS.insert(5, "testadd2") dbconfig.DB_MATERIALS_CONVERTERS.insert(5, dbconfig.DB_MATERIALS_CONVERTERS[-1]) dbconfig.DB_MATERIALS_FIELD_DEFAULTS.insert(5, dbconfig.DB_MATERIALS_FIELD_DEFAULTS[-1]) dbconfig.db_lookup = dict( [ (field, (i, converter, default)) for i, (field, converter, default) in enumerate( zip( dbconfig.DB_MATERIALS_FIELDS, dbconfig.DB_MATERIALS_CONVERTERS, dbconfig.DB_MATERIALS_FIELD_DEFAULTS, ) ) ] ) self.db.update_fields() # reset database dbconfig.DB_MATERIALS_FIELDS.pop(-1) dbconfig.DB_MATERIALS_FIELDS.pop(5) dbconfig.DB_MATERIALS_CONVERTERS.pop(-1) dbconfig.DB_MATERIALS_CONVERTERS.pop(5) dbconfig.DB_MATERIALS_FIELD_DEFAULTS.pop(-1) dbconfig.DB_MATERIALS_FIELD_DEFAULTS.pop(5) dbconfig.db_lookup = dict( [ (field, (i, converter, default)) for i, (field, converter, default) in enumerate( zip( dbconfig.DB_MATERIALS_FIELDS, dbconfig.DB_MATERIALS_CONVERTERS, dbconfig.DB_MATERIALS_FIELD_DEFAULTS, ) ) ] ) self.db = SLDDB(":memory:") self.db.create_database() def test_backup(self): if sys.version_info.minor > 6: self.db.backup(":memory:") ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/slddb/tests/test_dbmaterial.py0000644000175100001770000001702014566104636021767 0ustar00runnerdockerimport json import unittest from orsopy.slddb import SLDDB from orsopy.slddb.comparators import ExactString class TestMaterialDB(unittest.TestCase): db: SLDDB @classmethod def setUpClass(cls): cls.db = SLDDB(":memory:") cls.db.create_database() def test_add_item(self): self.db.add_material("Iron Oxide 1", "Fe2O3", density=5.24) self.db.add_material("Nickel", "Ni", density="8.9") with self.assertRaises(KeyError): self.db.add_material("TestMaterial 1", "Fe2O3", beer="beer", density=2.0) with self.assertRaises(ValueError): self.db.add_material("TestMaterial 2", "Fe2O3") def test_update_item(self): self.db.add_material("Iron Oxide E1", "Fe2O3", density=5.24) res = self.db.search_material(name="Iron Oxide E1")[0] self.db.update_material(res["ID"], description="updated description") res2 = self.db.search_material(name="Iron Oxide E1")[0] self.assertEqual(res2["description"], "updated description") with self.assertRaises(KeyError): self.db.update_material(res["ID"], fail_key="updated description") with self.assertRaises(ValueError): self.db.update_material(res["ID"], density=None) def test_search(self): self.db.add_material("Iron Oxide 2", "Fe2O3", density=5.24, tags=["metal alloy"]) self.db.add_material("Nickel 1", "Ni", density="8.9") res = self.db.search_material(name="oxide 2")[0] self.assertEqual(res["density"], 5.24) self.assertEqual(res["name"], "Iron Oxide 2") self.assertEqual(res["formula"], "Fe2O3") self.assertIsNone(res["FU_volume"]) res = self.db.search_material(tags=["metal alloy"])[0] self.assertEqual(res["density"], 5.24) self.assertEqual(res["name"], "Iron Oxide 2") self.assertEqual(res["formula"], "Fe2O3") self.assertIsNone(res["FU_volume"]) def test_comparators(self): self.db.add_material("Iron Oxide 3123", "Fe2O32", density=99.123, tags=["inorganic"]) res = self.db.search_material(name=ExactString("oxide 3")) self.assertEqual(len(res), 0) res = self.db.search_material(name=ExactString("Iron Oxide 3123")) self.assertEqual(len(res), 1) # tests FormulaComparator res = self.db.search_material(formula="O32") self.assertEqual(len(res), 0) res = self.db.search_material(formula="~O32") self.assertEqual(len(res), 1) # tests FuzzyFloat res = self.db.search_material(density="99.123") self.assertEqual(len(res), 1) res = self.db.search_material(density="99.124") self.assertEqual(len(res), 0) res = self.db.search_material(density="~99.124") self.assertEqual(len(res), 1) res = self.db.search_material(density="99-100") self.assertEqual(len(res), 1) def test_count(self): self.db.add_material("Iron Oxide Count All", "Fe2O3", density=5.2411111, tags=["inorganic"]) self.db.add_material("Nickel Count All", "Ni", density="8.9") res = self.db.count_material(name="count all") self.assertEqual(2, res) res = self.db.count_material(name="count all", tags=[]) self.assertEqual(2, res) res = self.db.count_material(name="count all", density=8.9) self.assertEqual(1, res) res = self.db.count_material(name="count all", density=5.2411111, join_and=False) self.assertEqual(2, res) res = self.db.count_material(name="count all", tags=["inorganic"]) self.assertEqual(1, res) res = self.db.count_material(name=ExactString("count all"), tags=["inorganic"]) self.assertEqual(0, res) self.db.count_material() def test_serializable_search(self): self.db.add_material("Iron Oxide 3", "Fe2O3", density=5.24) res = self.db.search_material(name="iron", serializable=True)[0] json.dumps(res) def test_search_fail(self): with self.assertRaises(KeyError): self.db.search_material(beer="beer") self.db.add_material("Iron Oxide 4", "Fe2O3", density=5.24) with self.assertRaises(ValueError): self.db.add_material("Iron Oxide 4", "Fe2O3", density=5.24) def test_count_fail(self): with self.assertRaises(KeyError): self.db.count_material(beer="beer") def test_search_empty(self): res = self.db.search_material() res2 = self.db.search_material() self.assertEqual(res[0]["accessed"], res2[0]["accessed"]) def test_search_andor(self): self.db.add_material("Iron Oxide light", "Fe2O3", density=5.0) self.db.add_material("Iron Oxide heavy", "Fe2O3", density=6.0) res1 = self.db.search_material(name="iron", density=5.0) res2 = self.db.search_material(name="iron", density=5.0, join_and=False) self.assertNotEqual(res1, res2) def test_selection(self): self.db.add_material("To Select", "Pb", density=11.4) self.db.add_material("Nickel false", "Ni", FU_volume=10.5) res = self.db.search_material(density=11.4) mat = self.db.select_material(res[0]) self.assertAlmostEqual(mat.dens, 11.4) res = self.db.search_material(FU_volume=10.5) mat = self.db.select_material(res[0]) self.assertEqual(mat.fu_volume, 10.5) self.db.invalidate_material(res[0]["ID"], "testuser") res = self.db.search_material(FU_volume=10.5, filter_invalid=False) mat = self.db.select_material(res[0]) self.assertEqual(mat.fu_volume, 10.5) def test_validate_item(self): self.db.add_material("To Validate", "Pb", density=11.4) res = self.db.search_material(name="To Validate", density=11.4) self.db.validate_material(res[0]["ID"], "testuser") res2 = self.db.search_material(ID=res[0]["ID"]) self.assertIsNotNone(res2[0]["validated"]) def test_invalidate_item(self): self.db.add_material("To Invalidate", "Pb", density=11.4) res = self.db.search_material(name="To Invalidate", density=11.4) self.db.invalidate_material(res[0]["ID"], "testuser") res2 = self.db.search_material(ID=res[0]["ID"], filter_invalid=False) self.assertIsNotNone(res2[0]["invalid"]) res = self.db.search_material(name="To Invalidate", density=11.4) self.assertEqual(0, len(res)) def test_tags(self): self.db.add_material("Tag it", "Pb", density=11.4, tags=["magnetic", "metal"]) res = self.db.search_material(name="Tag it") del res[0]["accessed"] res2 = self.db.search_material(tags=["magnetic"]) del res2[0]["accessed"] self.assertEqual(res, res2) res2 = self.db.search_material(tags=["metal"]) del res2[0]["accessed"] self.assertEqual(res, res2) res2 = self.db.search_material(tags=["magnetic", "metal"]) del res2[0]["accessed"] self.assertEqual(res, res2) res2 = self.db.search_material(tags=["polymer"]) self.assertEqual(len(res2), 0) res2 = self.db.search_material(name="Tag it", tags=[]) self.assertNotEqual(len(res2), 0) del res2[0]["accessed"] self.assertEqual(res, res2) def test_access_counter(self): self.db.add_material("Iron Oxide 5", "Fe2O3", density=5.24) r1 = self.db.search_material(name="iron")[0]["accessed"] r2 = self.db.search_material(name="iron")[0]["accessed"] r3 = self.db.search_material(name="iron")[0]["accessed"] self.assertEqual(r1 + 1, r2) self.assertEqual(r2 + 1, r3) ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/slddb/tests/test_elements.py0000644000175100001770000000352214566104636021501 0ustar00runnerdockerimport unittest import numpy as np from orsopy.slddb import element_table class TestFormula(unittest.TestCase): def test_load_symbol(self): element_table.get_element("O") element_table.get_element("Cr") element_table.get_element("Gd") element_table.get_element("Pb") element_table.get_element("U") element_table.get_element("Pu") element_table.get_element("D") def test_load_Z(self): element_table.get_element(16) element_table.get_element(8) element_table.get_element(32) def test_load_isotope(self): element_table.get_element("O[16]") element_table.get_element("B[10]") element_table.get_element("D") element_table.get_element("H[2]") def test_equality(self): e1 = element_table.get_element("O") e2 = element_table.get_element("O") e3 = element_table.get_element(8) self.assertEqual(e1, e2) self.assertEqual(e1, e3) self.assertNotEqual(e1, 13) def test_hash(self): d = {element_table.get_element("O"): "O"} d[element_table.get_element("O")] def test_values(self): e1 = element_table.get_element("Pb") e2 = element_table.get_element("Pu") self.assertEqual(type(e1.b), complex) self.assertEqual(type(e1.Z), int) self.assertEqual(type(e2.b), complex) self.assertEqual(type(e2.Z), int) def test_properties(self): e1 = element_table.get_element("Pb") e2 = element_table.get_element("Pu") self.assertEqual(type(e1.E), np.ndarray) self.assertEqual(type(e1.f), np.ndarray) self.assertEqual(type(e1.fp), np.ndarray) self.assertEqual(type(e1.fpp), np.ndarray) self.assertEqual(type(e1.f_of_E(8.0)), np.complex128) self.assertTrue(np.isnan(e2.f_of_E(8.0))) ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/slddb/tests/test_formula.py0000644000175100001770000000510614566104636021332 0ustar00runnerdockerimport unittest from orsopy.slddb.material import Formula class TestFormula(unittest.TestCase): def test_valid(self): Formula("NaCl") Formula("H2 O") Formula("Cr3O4") Formula("H12 C5O8") Formula("H2O") def test_isotopes(self): Formula("B[10]4C") Formula("H[2]2O") Formula("OH[2]2") Formula("D2O") def test_compound_strings(self): self.assertEqual(Formula("Na(Cl)"), Formula("Na1Cl1")) self.assertEqual(Formula("(H)2 O"), Formula("H2O1")) self.assertEqual(Formula("Fe(HO3)2"), Formula("Fe1H2O6")) self.assertEqual(Formula("Fe1.5(HO3)2.5"), Formula("Fe1.5H2.5O7.5")) self.assertEqual(Formula("(NaCl)2"), Formula("Na2Cl2")) self.assertEqual(Formula("Cr(BO2)3(H2O)2"), Formula("Cr1B3O8H4")) self.assertEqual(Formula("(BO2)3Cr(H2O)2"), Formula("Cr1B3O8H4")) self.assertEqual(Formula("(BO2)3 Cr (H2O)2"), Formula("Cr1B3O8H4")) def test_invalid(self): with self.assertRaises(ValueError): Formula("z") with self.assertRaises(ValueError): Formula("") with self.assertRaises(ValueError): Formula("(Fe(BO)2)3") with self.assertRaises(ValueError): Formula("(FeBO23") def test_merge(self): f1 = Formula("NaCl") f2 = Formula("NaCl") self.assertEqual(f1, f2) f2 = Formula("Na1Cl1") self.assertEqual(f1, f2) f2 = Formula("Na0.5Na0.5Cl1") self.assertEqual(f1, f2) f2 = Formula("Na0.5Cl1Na0.5") self.assertEqual(f1, f2) f2 = Formula("ClNa1.0") self.assertEqual(f1, f2) f1 = Formula("H2O") f2 = Formula("OH2") self.assertEqual(f1, f2) def test_strparse(self): str(Formula("NaCl")) str(Formula("Na1Cl1.0")) str(Formula("Na0.5Cl2")) def test_contains(self): self.assertTrue("Cr" in Formula("Cr2O3")) self.assertEqual(0, Formula("Fe2O3").index("Fe")) self.assertEqual(1, Formula("Fe2O3").index("O")) def test_ambigous(self): self.assertEqual(Formula("CLa"), Formula("C1La1")) self.assertEqual(Formula("YB"), Formula("y1b1")) self.assertEqual(Formula("PTa"), Formula("P1Ta1")) self.assertEqual(Formula("BEu"), Formula("b1eu1")) self.assertEqual(Formula("SBEu"), Formula("s1b1eu1")) # lower case without numbers is not recommended, as it is not unique in many cases self.assertEqual(Formula("beu"), Formula("be1u1")) self.assertEqual(Formula("BEu"), Formula("b1eu1")) ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/slddb/tests/test_material.py0000644000175100001770000002711714566104636021471 0ustar00runnerdockerimport unittest from numpy.testing import assert_array_equal from orsopy.slddb.constants import Cu_kalpha, Cu_kalpha1, Mo_kalpha, Mo_kalpha1 from orsopy.slddb.element_table import Element, element from orsopy.slddb.element_table.nlengths import NEUTRON_SCATTERING_LENGTHS # reference data uses Henke tables from orsopy.slddb.element_table.xray_henke import XRAY_SCATTERING_FACTORS from orsopy.slddb.material import Formula, Material element.XRAY_SCATTERING_FACTORS = XRAY_SCATTERING_FACTORS # import other n_lengths for coverage # calculated using NIST calculator at https://www.ncnr.nist.gov/resources/activation/ REFERENCE_RESULTS = { # compound: [neutron, xray Cu, xray Mo] "Ni": [9.406e-6 - 0.001e-6j, 64.390e-6 - 1.351e-6j, 72.969e-6 - 2.894e-6j], # dens=8.9 "Fe2O3": [7.176e-6 - 0j, 41.125e-6 - 3.635e-6j, 42.740e-6 - 0.956e-6j], # dens=5.24 "D2O": [6.393e-6 - 0j, 9.455e-6 - 0.032e-6j, 9.416e-6 - 0.006e-6j], # dens=1.11 } class TestMaterial(unittest.TestCase): def test_density(self): m1 = Material([(Element("Ni"), 1.0)], dens=8.9) m2 = Material([(Element("Fe"), 2.0), (Element("O"), 3.0)], dens=5.24) self.assertAlmostEqual(m1.dens, 8.9) self.assertAlmostEqual(m2.dens, 5.24) with self.assertRaises(ValueError): Material([(Element("Ni"), 1.0)], dens=5.0, fu_dens=1.04) def test_volume(self): m1 = Material([(Element("Ni"), 1.0)], fu_volume=10.950863331638253) m2 = Material([(Element("Fe"), 2.0), (Element("O"), 3.0)], fu_volume=50.60467453722025) m3 = Material([(Element("Ni"), 1.0)], fu_dens=1.0 / 10.950863331638253) self.assertAlmostEqual(m1.dens, 8.9, places=6) self.assertAlmostEqual(m2.dens, 5.24, places=6) self.assertAlmostEqual(m1.dens, m3.dens, places=6) self.assertAlmostEqual(m1.fu_volume, 10.950863331638253, places=10) self.assertAlmostEqual(m2.fu_volume, 50.60467453722025, places=10) self.assertAlmostEqual(m3.fu_volume, 10.950863331638253, places=10) with self.assertRaises(ValueError): Material([(Element("Ni"), 1.0)], dens=5.0, fu_volume=10.950864) def test_rho_n(self): m1 = Material([(Element("Ni"), 1.0)], rho_n=REFERENCE_RESULTS["Ni"][0]) m2 = Material([(Element("Fe"), 2.0), (Element("O"), 3.0)], rho_n=REFERENCE_RESULTS["Fe2O3"][0]) self.assertAlmostEqual(m1.dens, 8.9, places=3) self.assertAlmostEqual(m2.dens, 5.24, places=3) def test_rho_x(self): m1 = Material([(Element("Ni"), 1.0)], xsld=REFERENCE_RESULTS["Ni"][2], xE=Mo_kalpha) m2 = Material([(Element("Fe"), 2.0), (Element("O"), 3.0)], xsld=REFERENCE_RESULTS["Fe2O3"][1], xE=Cu_kalpha) self.assertAlmostEqual(m1.dens, 8.9, places=3) self.assertAlmostEqual(m2.dens, 5.24, places=3) def test_formula(self): m1 = Material([(Element("Ni"), 1.0)], xsld=REFERENCE_RESULTS["Ni"][2], xE=Mo_kalpha) self.assertEqual(str(m1.formula), "Ni") self.assertEqual(m1.formula, Formula([("Ni", 1.0)])) def test_creation(self): Material([(Element("Ni"), 1.0)], dens=1.0) Material("Ni", dens=1.0) Material(Formula("Ni"), dens=1.0) with self.assertRaises(TypeError): Material(123.4, dens=1.0) def test_combine(self): m1 = Material([(Element("Ni"), 1.0)], fu_volume=1.0) m2 = Material([(Element("Co"), 1.0)], fu_volume=1.0) ms = m1 + m2 mss = m1 + m1 mp1 = 2.0 * m1 mp2 = m2 * 2.0 self.assertEqual(str(ms.formula), "CoNi") self.assertEqual(str(mss.formula), "Ni2") self.assertEqual(ms.fu_volume, 2.0) self.assertEqual(mp1.fu_volume, 2.0) self.assertEqual(mp2.fu_volume, 2.0) fs = m1.formula + m2.formula + m2.formula self.assertEqual(str(fs), "Co2Ni") with self.assertRaises(ValueError): m1 + "abc" with self.assertRaises(ValueError): "abc" * m1 def test_formula_calculations(self): f1 = Formula("O") f2 = Formula("H") self.assertEqual(2 * f2 + f1, Formula("H2O")) self.assertEqual(2 * f2 - f2, f2) def test_fail(self): with self.assertRaises(ValueError): Material([(Element("Ni"), 1.0)]) with self.assertRaises(ValueError): Material([(Element("Pu"), 1.0)], dens=20.0) with self.assertRaises(ValueError): Material([(Element("Po"), 1.0)], dens=20.0) mok = Material("Ni", dens=1.0) with self.assertRaises(ValueError): -1 * mok def test_neutron_ni(self): m1 = Material([(Element("Ni"), 1.0)], dens=8.9) # compare with value from NIST self.assertAlmostEqual(m1.rho_n.real, REFERENCE_RESULTS["Ni"][0].real) self.assertAlmostEqual(m1.rho_n.imag, REFERENCE_RESULTS["Ni"][0].imag) def test_neutron_d2o(self): m1 = Material([(Element("D"), 2.0), (Element("O"), 1.0)], dens=1.11) m2 = Material([(Element("H[2]"), 2.0), (Element("O"), 1.0)], dens=1.11) # compare with value from NIST self.assertAlmostEqual(m1.rho_n.real, REFERENCE_RESULTS["D2O"][0].real) self.assertAlmostEqual(m1.rho_n.imag, REFERENCE_RESULTS["D2O"][0].imag) self.assertEqual(m1.rho_n, m2.rho_n) def test_neutron_fe2o3(self): m2 = Material([(Element("Fe"), 2.0), (Element("O"), 3.0)], dens=5.24) # compare with value from NIST self.assertAlmostEqual(m2.rho_n.real, REFERENCE_RESULTS["Fe2O3"][0].real) self.assertAlmostEqual(m2.rho_n.imag, REFERENCE_RESULTS["Fe2O3"][0].imag) def test_xray_kalpha(self): m2 = Material([(Element("Fe"), 2.0), (Element("O"), 3.0)], dens=5.24) # compare calculated values with known parameters from external sources with self.subTest("Cu", i=0): sld = m2.rho_of_E(Cu_kalpha) # sld-calculator.appspot.com: 4.1125e-05 -3.6347e-06 self.assertAlmostEqual(sld.real, 4.1125e-05) self.assertAlmostEqual(sld.imag, -3.6347e-06) # Henke: 8047.82959 eV delta=1.55382077E-05 beta=1.37184929E-06 self.assertAlmostEqual(m2.delta_of_E(Cu_kalpha1), 1.55382e-05, places=5) self.assertAlmostEqual(m2.beta_of_E(Cu_kalpha1), 1.37185e-06, places=5) # Henke: 8047.83 eV mu=8.93664 µm self.assertAlmostEqual(m2.mu_of_E(Cu_kalpha1), 1.0 / 8.93664e4, places=5) with self.subTest("Mo", i=1): sld = m2.rho_of_E(Mo_kalpha) # sld-calculator.appspot.com: 4.274e-05 -9.5604e-07 self.assertAlmostEqual(sld.real, 4.274e-05) self.assertAlmostEqual(sld.imag, -9.5604e-07) # Henke: 17479.4004 eV delta=3.4223483E-06 beta=7.66335759E-08 self.assertAlmostEqual(m2.delta_of_E(Mo_kalpha1), 3.4223483e-06, places=5) self.assertAlmostEqual(m2.beta_of_E(Mo_kalpha1), 7.66335759e-08, places=5) # Henke: 17479.4 eV mu=73.6570 µm self.assertAlmostEqual(m2.mu_of_E(Mo_kalpha1), 1.0 / 73.6570e4, places=5) def test_xray_all(self): m2 = Material([(Element("Fe"), 2.0), (Element("O"), 3.0)], dens=5.24) E1, rho = m2.rho_vs_E() E2, delta = m2.delta_vs_E() E3, beta = m2.beta_vs_E() E4, mu = m2.mu_vs_E() assert_array_equal(E1, E2) assert_array_equal(E1, E3) assert_array_equal(E1, E4) def test_magnetic(self): m0 = Material([(Element("Fe"), 2.0), (Element("O"), 3.0)], dens=5.24) m1 = Material([(Element("Fe"), 2.0), (Element("O"), 3.0)], dens=5.24, mu=3.5) m2 = Material([(Element("Fe"), 2.0), (Element("O"), 3.0)], dens=5.24, M=m1.M) self.assertEqual(m0.rho_m, 0.0) self.assertEqual(m0.M, 0.0) self.assertAlmostEqual(m1.mu, m2.mu) self.assertAlmostEqual(m1.rho_m, m2.rho_m) self.assertAlmostEqual(m1.M, m2.M) with self.assertRaises(ValueError): Material([(Element("Fe"), 2.0), (Element("O"), 3.0)], dens=5.24, mu=m1.mu, M=m1.M) def test_string_conversion(self): m2 = Material([(Element("Mo"), 1.0), (Element("Fe"), 2.0), (Element("O"), 3.2)], dens=5.24, ID=13) str(m2) repr(m2) m2 = Material( [(Element("Mo"), 1.0), (Element("Fe"), 2.0), (Element("O"), 3.2)], dens=5.24, ID=None, name="MoFeO" ) str(m2) repr(m2) def test_dict_conversion(self): m1 = Material([(Element("Mo"), 1.0), (Element("Fe"), 2.0), (Element("O"), 3.2)], dens=5.24, ID=13) m1.export(xray_units="sld") m1.export(xray_units="n_db") m1.export(xray_units="edens") with self.assertRaises(ValueError): m1.export(xray_units="test") m2 = Material("B[10]4C", dens=2.55) m2.export() def test_missing_data(self): with self.assertRaises(ValueError): Element() e = Element("Mo") self.assertEqual(e.f_of_E(1e10), 0.0 + 0j) def test_element_properties(self): e = Element("Mo") self.assertEqual(e.E.shape, e.f.shape) self.assertEqual(e.E.shape, e.fp.shape) self.assertEqual(e.E.shape, e.fpp.shape) self.assertEqual(e.Lamda.shape, e.b_lambda.shape) n = Element("Gd") self.assertEqual(n.Lamda.shape, n.b_abs.shape) self.assertEqual(n.Lamda.shape, n.b_lambda.shape) def test_lambda_interpolation(self): n = Element("B") self.assertAlmostEqual(n.b.imag, n.b_of_L(1.798).imag, 2) n.b_of_L(0) n.b_of_L(1000) m = Material("B", dens=2.5) self.assertAlmostEqual(m.rho_n.imag, m.rho_n_of_L(1.798).imag, 2) Material("O", dens=2.5).b_vs_L() def test_element_strings(self): e = Element("H") str(e) repr(e) e = Element("H[2]") str(e) repr(e) def test_deuteration(self): m1 = Material("H2O", dens=1.0) m2 = Material("D2O", fu_dens=m1.fu_dens) m3 = Material("HHxO", fu_dens=m1.fu_dens, name="exchangeable") m4 = Material("HDO", fu_dens=m1.fu_dens) self.assertEqual(m1.deuterated.formula, m2.formula) self.assertAlmostEqual(m1.deuterated.fu_dens, m2.fu_dens) self.assertEqual(m3.deuterated.formula, m2.formula) self.assertAlmostEqual(m3.deuterated.fu_dens, m2.fu_dens) self.assertEqual(m1.deuterate(0.5).formula, m4.formula) self.assertAlmostEqual(m1.deuterate(0.5).fu_dens, m4.fu_dens) self.assertEqual(m3.edeuterated.formula, Formula("DHxO")) Material("HHxO", fu_dens=m1.fu_dens).edeuterated # check the case of name=None def test_exchange(self): m1 = Material("H2O", dens=1.0) m3 = Material("HHxO", fu_dens=m1.fu_dens) m3a = Material("HHxO", fu_dens=m1.fu_dens, name="test") m4 = Material("HDO", dens=1.0) self.assertEqual(m1.formula, m3.not_exchanged.formula) self.assertEqual(m4.formula, m3.exchanged.formula) self.assertAlmostEqual(m3a.not_exchanged.fu_dens, m1.fu_dens) self.assertAlmostEqual(m3a.exchanged.fu_dens, m1.fu_dens) def test_match_point(self): m1 = Material("H2O", dens=1.0) m2 = Material("D2O", fu_dens=m1.fu_dens) # replace D2O with one that has equal volume from orsopy.slddb import material material.H2O = m1 material.D2O = m2 self.assertAlmostEqual((m1 + m2).match_point, 0.5) self.assertAlmostEqual((3 * m1 + m2).match_point, 0.25) self.assertAlmostEqual((m1 + 3 * m2).match_point, 0.75) m3 = Material("HDHx2O2", fu_dens=m1.fu_dens / 2.0) self.assertAlmostEqual(m3.match_point, 0.5 / 1.1) m4 = Material("D3O", fu_dens=m1.fu_dens) self.assertTrue(m4.match_point > 1.0) ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/slddb/tests/test_webapi.py0000644000175100001770000002102614566104636021133 0ustar00runnerdockerimport os import shutil import sys import tempfile import unittest import zipfile from importlib import reload from urllib import request class TestWebAPI(unittest.TestCase): server_available = True @classmethod def setUpClass(cls): # create a temporary fold to download python api and store database file cls.path = os.path.join(tempfile.gettempdir(), "slddb_test") if os.path.exists(cls.path): shutil.rmtree(cls.path) # cleanup possible earlier runs os.makedirs(cls.path) # try to download the module from website try: res = request.urlopen("http://127.0.0.1:5000/download_api", timeout=500) except Exception: try: res = request.urlopen("https://slddb.esss.dk/slddb/download_api", timeout=500) except Exception: cls.server_available = False print("Server unreachable to download python api") return else: server_url = "https://slddb.esss.dk/slddb/" else: server_url = "http://127.0.0.1:5000/" with open(os.path.join(cls.path, "slddb.zip"), "wb") as f: try: f.write(res.read()) except Exception: cls.server_available = False print("Server unreachable to download python api") return # clear all modules of slddb for key in list(sys.modules.keys()): if key.startswith("orsopy.slddb"): del sys.modules[key] # use the local api version to make sure test coverage works global api, slddb from orsopy import slddb from orsopy.slddb import api, dbconfig, webapi # overwrite local server URL cls._api_url = dbconfig.WEBAPI_URL dbconfig.WEBAPI_URL = server_url webapi.WEBAPI_URL = dbconfig.WEBAPI_URL # set a temporary database file dbconfig.DB_FILE = os.path.join(cls.path, "slddb.db") slddb.DB_FILE = dbconfig.DB_FILE webapi.DB_FILE = slddb.DB_FILE @classmethod def tearDownClass(cls): try: global api try: api.db.db.close() except Exception: pass del api except NameError: pass # delete temporary folder with all files shutil.rmtree(cls.path) # clear all modules of slddb for key in list(sys.modules.keys()): if key.startswith("orsopy.slddb"): del sys.modules[key] def test_a_downloaddb(self): if not self.server_available: return # make sure the path of the module is correct and that the database has not been downloaded self.assertTrue(api.first_access) # self.assertEqual(slddb.__file__, os.path.join(self.path, 'slddb', '__init__.py')) self.assertFalse(os.path.exists(slddb.DB_FILE)) # test of database download api.download_db() self.assertTrue(os.path.exists(slddb.DB_FILE)) mtime = os.path.getmtime(slddb.DB_FILE) # test of second download to overwrite api.download_db() m2time = os.path.getmtime(slddb.DB_FILE) self.assertNotEqual(mtime, m2time) # test error when server does not exist from urllib.error import URLError from orsopy.slddb import dbconfig, webapi webapi.WEBAPI_URL = "http://doesnot.exist/" with self.assertRaises(URLError): api.download_db() webapi.WEBAPI_URL = dbconfig.WEBAPI_URL # test error when file is wrong api.db_suburl = "download_api" with self.assertRaises(ValueError): api.download_db() api.db_suburl = "download_db" def test_b_check(self): if not self.server_available: return api.first_access = True if os.path.isfile(slddb.DB_FILE): os.remove(slddb.DB_FILE) api.check() self.assertFalse(api.first_access) api.first_access = True api.check() self.assertFalse(api.first_access) api.check() # check the update case api.db.db.close() del api.db api.first_access = True api.max_age = -1 api.check() api.max_age = 1 # check warning if download url doesn't work during update api.db.db.close() del api.db api.first_access = True api.max_age = -1 from orsopy.slddb import dbconfig, webapi webapi.WEBAPI_URL = "http://doesnot.exist/" with self.assertWarns(UserWarning): api.check() api.max_age = 1 webapi.WEBAPI_URL = dbconfig.WEBAPI_URL api.check() def test_c_query(self): if not self.server_available: return res = api.search(formula="Fe2O3") self.assertGreater(len(res), 0) self.assertIn("density", res[0]) def test_c_material(self): if not self.server_available: return mat = api.material(1) self.assertEqual(mat.__class__.__name__, "Material") def test_c_custom(self): if not self.server_available: return mat = api.custom(formula="Au", dens=19.3) self.assertEqual(mat.__class__.__name__, "Material") def test_d_local(self): if not self.server_available: return # test database access if server is unavailable from orsopy.slddb import dbconfig, webapi webapi.WEBAPI_URL = "http://doesnot.exist/" with self.subTest(msg="local search", i=0): # first search drop connection api.use_webquery = True api.search(formula="Fe2O3") self.assertFalse(api.use_webquery) res = api.search(formula="Fe2O3") self.assertGreater(len(res), 0) self.assertIn("density", res[0]) with self.subTest(msg="local material", i=0): api.use_webquery = True mat = api.material(1) self.assertFalse(api.use_webquery) mat = api.material(1) self.assertEqual(mat.__class__.__name__, "Material") webapi.WEBAPI_URL = dbconfig.WEBAPI_URL def test_bio_blender(self): if not self.server_available: return mat = api.bio_blender("aa", molecule="protein") self.assertEqual(mat.__class__.__name__, "Material") mat = api.bio_blender("aa", molecule="dna") self.assertEqual(mat.__class__.__name__, "Material") mat = api.bio_blender("aa", molecule="rna") self.assertEqual(mat.__class__.__name__, "Material") class TestConfigPaths(unittest.TestCase): @classmethod def setUpClass(cls): # create a temporary fold to download python api and store database file cls.path = os.path.join(tempfile.gettempdir(), "slddb_testconfig") if os.path.exists(cls.path): shutil.rmtree(cls.path) # cleanup possible earlier runs os.makedirs(cls.path) cls.old_environ = dict(os.environ) if "APPDATA" in os.environ: del os.environ["APPDATA"] if "XDG_CONFIG_HOME" in os.environ: del os.environ["XDG_CONFIG_HOME"] if "HOME" in os.environ: del os.environ["HOME"] @classmethod def tearDownClass(cls): # delete temporary folder with all files and reset environment variables shutil.rmtree(cls.path) os.environ = cls.old_environ def test_macpath(self): # mac version of config path os.environ["APPDATA"] = self.path from orsopy.slddb import dbconfig reload(dbconfig) del os.environ["APPDATA"] res_path = os.path.join(self.path, "slddb") self.assertEqual(dbconfig.configpath, res_path) self.assertTrue(os.path.exists(res_path)) def test_linux(self): # mac version of config path os.environ["XDG_CONFIG_HOME"] = self.path from orsopy.slddb import dbconfig reload(dbconfig) del os.environ["XDG_CONFIG_HOME"] res_path = os.path.join(self.path, "slddb") self.assertEqual(dbconfig.configpath, res_path) self.assertTrue(os.path.exists(res_path)) def test_rest(self): # mac version of config path os.environ["HOME"] = self.path from orsopy.slddb import dbconfig reload(dbconfig) del os.environ["HOME"] res_path = os.path.join(self.path, ".config", "slddb") self.assertEqual(dbconfig.configpath, res_path) self.assertTrue(os.path.exists(res_path)) ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/slddb/webapi.py0000644000175100001770000001350114566104636016731 0ustar00runnerdockerimport datetime import json import os import pathlib import ssl import warnings from urllib import parse, request from urllib.error import URLError from . import DB_FILE, SLDDB from .dbconfig import WEBAPI_URL from .element_table import get_element from .material import Formula, Material class SLD_API: """ Python API for users of the SLDDB data. Allows to query the online database for materials, calculate SLDs and add new materials. If connection to the server fails, a local copy of the database is used, instead. Usage: from orsopy.slddb import api res=api.search(formula="Fe2O3") res[0]['density'] => .... m=api.material(res[0]['ID']) # retrieve all data for the given material, see Material class. sldn=m.rho_n # get nuclear neutron SLD (complex number) sldm=m.rho_m # get magnetic neutron SLD (real number) sldx=m.f_of_E(E=8.047823) # get x-ray SLD (complex number) for given energy, default is Cu-Kalpha # custom material just for SLD calculation, requires either dens, fu_volume, rho_n or xsld+xE m=api.custom(formula='Au', dens=19.3) Units of results/queries: density: g/cm³ roh_n: Å^{-2} roh_m: Å^{-2} sldx: Å^{-2} fu_volume: ų """ db_suburl = "download_db" max_age = 1 db: SLDDB = None def __init__(self): self.first_access = True self.use_webquery = True # only try webquery once, if error occurs switch to local database def check(self): # make sure the local database file is up to date, if not try to download newest version if self.first_access: now = datetime.datetime.now() try: stat = pathlib.Path(DB_FILE).stat() except FileNotFoundError: self.download_db() else: mtime = datetime.datetime.fromtimestamp(stat.st_ctime) try: mtime = max(mtime, datetime.datetime.fromtimestamp(stat.st_mtime)) except AttributeError: pass if (now - mtime).days > self.max_age: try: self.download_db() except URLError as err: warnings.warn("Can't download new version of database; " + str(err)) self.db = SLDDB(DB_FILE) # after potential update, make connection with local database self.first_access = False else: return def download_db(self): # noinspection PyUnresolvedReferences context = ssl._create_unverified_context() res = request.urlopen(WEBAPI_URL + self.db_suburl, context=context) data = res.read() if not data.startswith(b"SQLite format 3"): raise ValueError("Error when downloading new database") if os.path.isfile(DB_FILE): os.remove(DB_FILE) with open(DB_FILE, "wb") as fh: fh.write(data) @staticmethod def webquery(qdict): data = parse.urlencode(qdict) # noinspection PyUnresolvedReferences context = ssl._create_unverified_context() webdata = request.urlopen(WEBAPI_URL + "api?" + data, context=context) return json.loads(webdata.read()) # return decoded data def localquery(self, qdict): return self.db.search_material(**qdict) def localmaterial(self, ID): res = self.db.search_material(ID=ID) return self.db.select_material(res[0]) def search(self, **opts): """ Search for a particular material using a combination of provided search keys. Examples: api.search(formula="Fe2O3") api.search(density=5.242) api.search(name='iron') """ if not self.use_webquery: return self.localquery(opts) self.check() try: res = self.webquery(opts) except URLError: self.use_webquery = False res = self.localquery(opts) return res def material(self, ID): """ Returns the material object for a certain database entry specified by its unique ID. Example: res=api.search(formula='Fe') material=api.material(res[0]['ID']) print(material.dens, material.rho_n, material.f_of_E(8.0)) """ if not self.use_webquery: return self.localmaterial(ID) self.check() try: res = self.webquery({"ID": int(ID)}) except URLError: self.use_webquery = False return self.localmaterial(ID) else: f = Formula(res["formula"], sort=False) out = Material([(get_element(element), amount) for element, amount in f], dens=float(res["density"])) return out @staticmethod def custom(formula, dens=None, fu_volume=None, rho_n=None, mu=0.0, xsld=None, xE=None): """ Returns the material object for a certain material as specified by caller. Example: res=api.custom('Fe', dens=7.8) print(material.dens, material.rho_n, material.f_of_E(8.0)) """ f = Formula(formula, sort=False) out = Material( [(get_element(element), amount) for element, amount in f], dens=dens, fu_volume=fu_volume, rho_n=rho_n, mu=mu, xsld=xsld, xE=xE, ) return out def bio_blender(self, sequence, molecule="protein"): """ Get material for protein, DNA or RNA. Provide a letter sequence and molecule type ('protein', 'dna', 'rna'). """ opts = {molecule: sequence, "sldcalc": "true"} res = self.webquery(opts) out = Material(Formula(res["formula"]), fu_volume=res["fu_volume"]) return out ././@PaxHeader0000000000000000000000000000003400000000000010212 xustar0028 mtime=1708689843.3728464 orsopy-1.2.0/orsopy/utils/0000755000175100001770000000000014566104663015160 5ustar00runnerdocker././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/utils/__init__.py0000644000175100001770000000000014566104636017257 0ustar00runnerdocker././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/utils/chemical_formula.py0000644000175100001770000001406514566104636021032 0ustar00runnerdocker""" A simple class to resolve and store chemical formula strings. """ import re from collections import OrderedDict class Formula(list): """ Evaluate strings for element chemical formula. """ elements = ( r"A[cglmrstu]|B[aehikr]?|C[adeflmorsu]?|D[bsy]{0,1}|E[rsu]|F[emr]?|" r"G[ade]|H[efgosx]?|I[nr]?|Kr?|L[airu]|M[dgnot]|N[abdeiop]?|" r"Os?|P[abdmortu]?|R[abefghnu]|S[bcegimnr]?|T[abcehilm]|" r"Uu[bhopqst]|U|V|W|Xe|Yb?|Z[nr]" ) isotopes = ( r"(A[cglmrstu]|B[aehikr]?|C[adeflmorsu]?|D[bsy]{0,1}|E[rsu]|F[emr]?|" r"G[ade]|H[efgos]?|I[nr]?|Kr?|L[airu]|M[dgnot]|N[abdeiop]?|" r"Os?|P[abdmortu]?|R[abefghnu]|S[bcegimnr]?|T[abcehilm]|" r"Uu[bhopqst]|U|V|W|Xe|Yb?|Z[nr])" r"\[[1-9][0-9]{0,2}\]" ) def __init__(self, string, sort=True): if isinstance(string, list): list.__init__(self, string) if isinstance(string, Formula): self._do_sort = string._do_sort self.HR_formula = string.HR_formula else: self._do_sort = sort self.HR_formula = str(self) else: self._do_sort = sort self.HR_formula = string list.__init__(self, []) self.parse_string(string) self.merge_same() def parse_string(self, string): # remove gaps and ignored characters string = string.replace(" ", "").replace("\t", "").replace("\n", "") string = string.replace("{", "").replace("}", "").replace("_", "").replace("$", "") groups = self.split_groups(string) for group, factor in groups: try: items = self.parse_group(group, case_sensitive=True) except ValueError: items = self.parse_group(group, case_sensitive=False) items = [(i[0], i[1] * factor) for i in items] # noinspection PyMethodFirstArgAssignment self += items @staticmethod def split_groups(string): if "(" not in string: return [(string, 1.0)] out = [] start = string.index("(") end = start if start > 0: out.append((string[:start], 1.0)) while end < len(string): end = start + string[start:].find(")") _next = end + 1 if end < start: raise ValueError("Brackets need to be closed") while not (_next == len(string) or string[_next].isalpha() or string[_next] == "("): _next += 1 block = string[start + 1 : end] if "(" in block: raise ValueError("Only one level of brackets is allowed") number = string[end + 1 : _next] if number == "": out.append((block, 1.0)) else: out.append((block, float(number))) if _next == len(string): break if "(" not in string[_next:]: out.append((string[_next:], 1.0)) break else: start = _next + string[_next:].index("(") end = start if start > _next: out.append((string[_next:start], 1.0)) return out def parse_group(self, group, case_sensitive=True): if case_sensitive: flags = 0 else: flags = re.IGNORECASE out = [] mele = re.search(self.elements, group, flags=flags) miso = re.search(self.isotopes, group, flags=flags) if miso is not None and miso.start() == mele.start(): prev = miso else: prev = mele if prev is None or prev.start() != 0: raise ValueError("Did not find any valid element in string") pos = prev.end() while pos < len(group): mele = re.search(self.elements, group[pos:], flags=flags) miso = re.search(self.isotopes, group[pos:], flags=flags) if miso is not None and miso.start() == mele.start(): _next = miso else: _next = mele if _next is None: break if _next.start() == 0: out.append((prev.string[prev.start() : prev.end()].capitalize(), 1.0)) else: out.append( (prev.string[prev.start() : prev.end()].capitalize(), float(group[pos : pos + _next.start()])) ) prev = _next pos += _next.end() if pos == len(group): out.append((prev.string[prev.start() :].capitalize(), 1.0)) else: out.append((prev.string[prev.start() : prev.end()].capitalize(), float(group[pos:]))) return out def merge_same(self): elements = OrderedDict({}) for ele, amount in self: if ele in elements: elements[ele] += amount else: elements[ele] = amount self[:] = [items for items in elements.items() if items[1] != 0] if self._do_sort: self.sort() def __str__(self): output = "" for element, number in self: if number == 1.0: output += element elif number.is_integer(): output += element + str(int(number)) else: output += element + str(number) return output def __contains__(self, item): # check if an element is in the formula return item in [el[0] for el in self] def index(self, item, **kwargs): return [el[0] for el in self].index(item, **kwargs) def __add__(self, other): out = Formula(self[:] + other[:], sort=self._do_sort) out.merge_same() return out def __sub__(self, other): sother = -1 * other out = Formula(self[:] + sother[:], sort=self._do_sort) out.merge_same() return out def __mul__(self, other): return Formula([(el[0], other * el[1]) for el in self], sort=self._do_sort) def __rmul__(self, other): return self * other ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/utils/density_resolver.py0000644000175100001770000000157014566104636021135 0ustar00runnerdocker""" Specifies the abstract base class for resolving layer densities from formula strings. """ from abc import ABC, abstractmethod from .chemical_formula import Formula class DensityResolver(ABC): comment = None # comment can be set during a resolve to specify the origin of the data, it can also be constant @abstractmethod def resolve_formula(self, formula: Formula) -> float: """ Resolves the density of a given chemical formula from the database. If not possible raises ValueError. The returned value is the number density in 1/nm³. """ @abstractmethod def resolve_elemental(self, formula: Formula) -> float: """ Estimates the density of a material from its individual elements by averaging the bulk element densities. The returned value is the number density in 1/nm³. """ ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/orsopy/utils/resolver_slddb.py0000644000175100001770000000177014566104636020550 0ustar00runnerdocker""" Implementation of DensityResolver using SLD DB queries. """ from ..slddb import api from .chemical_formula import Formula from .density_resolver import DensityResolver class ResolverSLDDB(DensityResolver): comment = "" def resolve_formula(self, formula: Formula) -> float: res = api.search(formula=formula) if len(res) > 0: m = api.material(res[0]["ID"]) self.comment = f"density from ORSO SLD db ID={res[0]['ID']}" return 1e3 * m.fu_dens else: raise ValueError(f"Could not find material {formula}") def resolve_elemental(self, formula: Formula) -> float: n = 0.0 dens = 0.0 for i in range(len(formula)): res = api.search(formula=formula[i][0]) m = api.material(res[0]["ID"]) n += formula[i][1] dens += 1e3 * m.fu_dens dens /= n * len(formula) self.comment = "density from average element density from ORSO SLD db" return dens ././@PaxHeader0000000000000000000000000000003400000000000010212 xustar0028 mtime=1708689843.3728464 orsopy-1.2.0/orsopy.egg-info/0000755000175100001770000000000014566104663015512 5ustar00runnerdocker././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689843.0 orsopy-1.2.0/orsopy.egg-info/PKG-INFO0000644000175100001770000000533414566104663016614 0ustar00runnerdockerMetadata-Version: 2.1 Name: orsopy Version: 1.2.0 Summary: Support library of the Open Reflectometry Standards Organization (ORSO) Home-page: https://github.com/reflectivity/orsopy Author: ORSO contributors (see AUTHORS.rst) Author-email: andrew.mccluskey@ess.eu License: MIT Classifier: Programming Language :: Python :: 3 Classifier: License :: OSI Approved :: MIT License Classifier: Operating System :: OS Independent Classifier: Topic :: Scientific/Engineering Classifier: Development Status :: 5 - Production/Stable Requires-Python: >=3.8 License-File: LICENSE Requires-Dist: pyyaml>=5.4.1 ====== orsopy ====== .. image:: https://img.shields.io/pypi/v/orsopy.svg :target: https://pypi.python.org/pypi/orsopy .. image:: https://github.com/reflectivity/orsopy/actions/workflows/pytest.yml/badge.svg :target: https://github.com/reflectivity/orsopy/actions/workflows/pytest.yml .. image:: https://readthedocs.org/projects/orsopy/badge/?version=latest :target: https://orsopy.readthedocs.io/en/latest/?version=latest :alt: Documentation Status .. image:: https://coveralls.io/repos/github/reflectivity/orsopy/badge.svg?branch=main :target: https://coveralls.io/github/reflectivity/orsopy?branch=main :alt: Coverage Level orsopy is a Python library that implements ORSO functionality, which currently includes the `reduced data file format`_. The orsopy package is used by a range of data reduction and analysis packages for the writing and reading of reduced reflectometry data. This data is written following the `ORSO defined specification`_, enabling a metadata-rich and flexible file to be created. `ORSO`_ is an open organisation aimed at improving the scientific techniques of neutron and X-ray reflectometry. In the interest of transparency, all minutes from orsopy developer meetings are available in the `Documents`_ in the sidebar of this page. If you are interested in getting involved in developing orsopy, please feel free to `contribute`_ or get in touch on the `ORSO Slack`_ (where there is a channel dedicated to orsopy). Features -------- * `Reading and writing of ORSO specification reduced reflectivity files`_. .. _`reduced data file format`: https://www.reflectometry.org/file_formats/ .. _`ORSO defined specification`: https://www.reflectometry.org/file_format/specification .. _`ORSO`: https://www.reflectometry.org .. _`Documents`: https://orsopy.readthedocs.io/en/latest/documents.html .. _`contribute`: https://orsopy.readthedocs.io/en/latest/contributing.html .. _`ORSO Slack`: https://join.slack.com/t/orso-co/shared_invite/zt-z7p3v89g-~JgCbzcxurQP6ufqdfTCfw .. _`Reading and writing of ORSO specification reduced reflectivity files`: https://orsopy.rtfd.io/en/latest/modules.html#fileio ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689843.0 orsopy-1.2.0/orsopy.egg-info/SOURCES.txt0000644000175100001770000000657714566104663017415 0ustar00runnerdockerAUTHORS.rst CONTRIBUTING.rst HISTORY.rst LICENSE MANIFEST.in README.rst setup.cfg setup.py docs/Makefile docs/authors.rst docs/conf.py docs/contributing.rst docs/documents.rst docs/fileio_usage.rst docs/history.rst docs/index.rst docs/installation.rst docs/make.bat docs/modules.rst docs/orsopy.fileio.base.rst docs/orsopy.fileio.data_source.rst docs/orsopy.fileio.orso.rst docs/orsopy.fileio.reduction.rst docs/usage.rst docs/developer_minutes/meeting_2021_11_30.rst orsopy/__init__.py orsopy.egg-info/PKG-INFO orsopy.egg-info/SOURCES.txt orsopy.egg-info/dependency_links.txt orsopy.egg-info/requires.txt orsopy.egg-info/top_level.txt orsopy/fileio/__init__.py orsopy/fileio/base.py orsopy/fileio/data_source.py orsopy/fileio/model_language.py orsopy/fileio/orso.py orsopy/fileio/reduction.py orsopy/fileio/typing_backport.py orsopy/fileio/schema/refl_header.schema.json orsopy/fileio/schema/refl_header.schema.yaml orsopy/fileio/tests/__init__.py orsopy/fileio/tests/not_orso.ort orsopy/fileio/tests/test_base.py orsopy/fileio/tests/test_data_source.py orsopy/fileio/tests/test_example.ort orsopy/fileio/tests/test_example2.ort orsopy/fileio/tests/test_model_language.py orsopy/fileio/tests/test_orso.py orsopy/fileio/tests/test_reduction.py orsopy/fileio/tests/test_schema.py orsopy/slddb/__init__.py orsopy/slddb/comparators.py orsopy/slddb/constants.py orsopy/slddb/converters.py orsopy/slddb/database.py orsopy/slddb/dbconfig.py orsopy/slddb/importers.py orsopy/slddb/material.py orsopy/slddb/webapi.py orsopy/slddb/element_table/__init__.py orsopy/slddb/element_table/element.py orsopy/slddb/element_table/masses.py orsopy/slddb/element_table/nabs_geant4.py orsopy/slddb/element_table/nlengths.py orsopy/slddb/element_table/nlengths_pt.py orsopy/slddb/element_table/xray_henke.py orsopy/slddb/element_table/xray_nist.py orsopy/slddb/element_table/nabs_geant4/nabs_B.npz orsopy/slddb/element_table/nabs_geant4/nabs_B10.npz orsopy/slddb/element_table/nabs_geant4/nabs_B11.npz orsopy/slddb/element_table/nabs_geant4/nabs_Cd.npz orsopy/slddb/element_table/nabs_geant4/nabs_Cd106.npz orsopy/slddb/element_table/nabs_geant4/nabs_Cd108.npz orsopy/slddb/element_table/nabs_geant4/nabs_Cd110.npz orsopy/slddb/element_table/nabs_geant4/nabs_Cd111.npz orsopy/slddb/element_table/nabs_geant4/nabs_Cd112.npz orsopy/slddb/element_table/nabs_geant4/nabs_Cd113.npz orsopy/slddb/element_table/nabs_geant4/nabs_Cd114.npz orsopy/slddb/element_table/nabs_geant4/nabs_Cd116.npz orsopy/slddb/element_table/nabs_geant4/nabs_Gd.npz orsopy/slddb/element_table/nabs_geant4/nabs_Gd152.npz orsopy/slddb/element_table/nabs_geant4/nabs_Gd154.npz orsopy/slddb/element_table/nabs_geant4/nabs_Gd155.npz orsopy/slddb/element_table/nabs_geant4/nabs_Gd156.npz orsopy/slddb/element_table/nabs_geant4/nabs_Gd157.npz orsopy/slddb/element_table/nabs_geant4/nabs_Gd158.npz orsopy/slddb/element_table/nabs_geant4/nabs_Gd160.npz orsopy/slddb/element_table/nabs_geant4/nabs_Li.npz orsopy/slddb/element_table/nabs_geant4/nabs_Li6.npz orsopy/slddb/element_table/nabs_geant4/nabs_Li7.npz orsopy/slddb/tests/__init__.py orsopy/slddb/tests/test_converters.py orsopy/slddb/tests/test_dbcreation.py orsopy/slddb/tests/test_dbmaterial.py orsopy/slddb/tests/test_elements.py orsopy/slddb/tests/test_formula.py orsopy/slddb/tests/test_material.py orsopy/slddb/tests/test_webapi.py orsopy/utils/__init__.py orsopy/utils/chemical_formula.py orsopy/utils/density_resolver.py orsopy/utils/resolver_slddb.py././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689843.0 orsopy-1.2.0/orsopy.egg-info/dependency_links.txt0000644000175100001770000000000114566104663021560 0ustar00runnerdocker ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689843.0 orsopy-1.2.0/orsopy.egg-info/requires.txt0000644000175100001770000000001614566104663020107 0ustar00runnerdockerpyyaml>=5.4.1 ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689843.0 orsopy-1.2.0/orsopy.egg-info/top_level.txt0000644000175100001770000000000714566104663020241 0ustar00runnerdockerorsopy ././@PaxHeader0000000000000000000000000000003400000000000010212 xustar0028 mtime=1708689843.3728464 orsopy-1.2.0/setup.cfg0000644000175100001770000000157014566104663014311 0ustar00runnerdocker[bdist_wheel] universal = 1 [flake8] exclude = docs [metadata] name = orsopy version = attr: orsopy.__version__ author = ORSO contributors (see AUTHORS.rst) author_email = andrew.mccluskey@ess.eu description = Support library of the Open Reflectometry Standards Organization (ORSO) long_description = file: README.rst url = https://github.com/reflectivity/orsopy license = MIT license-file = LICENSE classifiers = Programming Language :: Python :: 3 License :: OSI Approved :: MIT License Operating System :: OS Independent Topic :: Scientific/Engineering Development Status :: 5 - Production/Stable [options] python_requires = >=3.8 packages = find: install_requires = pyyaml>=5.4.1 include_package_data = True [options.package_data] orsopy.slddb.element_table = nabs_geant4/*.npz orsopy.fileio = schema/*.* orsopy.fileio.tests = *.ort [egg_info] tag_build = tag_date = 0 ././@PaxHeader0000000000000000000000000000002600000000000010213 xustar0022 mtime=1708689822.0 orsopy-1.2.0/setup.py0000644000175100001770000000025514566104636014201 0ustar00runnerdocker#!/usr/bin/env python """ New style setup script. All configuration options are within setup.cfg, pyproject.toml and MANIFEST.in. """ import setuptools setuptools.setup()