From 78ba601bd3508f7136b42e54f4cadd2f105ec3af Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Mon, 24 Nov 2025 10:46:06 -0500 Subject: [PATCH 01/14] initial commit --- .codecov.yml | 14 + .codespell/ignore_lines.txt | 2 + .codespell/ignore_words.txt | 8 + .flake8 | 13 + .github/ISSUE_TEMPLATE/bug_feature.md | 16 + .github/ISSUE_TEMPLATE/release_checklist.md | 46 ++ .../pull_request_template.md | 15 + .../workflows/build-wheel-release-upload.yml | 18 + .github/workflows/check-news-item.yml | 12 + .../matrix-and-codecov-on-merge-to-main.yml | 21 + .github/workflows/publish-docs-on-release.yml | 12 + .github/workflows/tests-on-pr.yml | 15 + .gitignore | 93 ++++ .isort.cfg | 5 + .pre-commit-config.yaml | 66 +++ .readthedocs.yaml | 13 + AUTHORS.rst | 10 + CHANGELOG.rst | 5 + CODE-OF-CONDUCT.rst | 133 +++++ LICENSE.rst | 29 ++ MANIFEST.in | 12 + README.rst | 137 +++++ cookiecutter.json | 18 + docs/Makefile | 194 +++++++ docs/make.bat | 36 ++ docs/source/_static/.placeholder | 0 .../api/diffpy.cmipdf.example_package.rst | 31 ++ docs/source/api/diffpy.cmipdf.rst | 30 ++ docs/source/conf.py | 322 ++++++++++++ docs/source/getting-started.rst | 79 +++ docs/source/img/scikit-package-logo-text.png | Bin 0 -> 187608 bytes docs/source/index.rst | 56 ++ docs/source/license.rst | 38 ++ docs/source/release.rst | 5 + docs/source/snippets/example-table.rst | 28 + news/TEMPLATE.rst | 23 + pyproject.toml | 88 ++++ requirements/build.txt | 0 requirements/conda.txt | 1 + requirements/docs.txt | 5 + requirements/pip.txt | 1 + requirements/tests.txt | 6 + src/diffpy/__init__.py | 14 + src/diffpy/cmipdf/__init__.py | 24 + src/diffpy/cmipdf/basepdfgenerator.py | 332 ++++++++++++ src/diffpy/cmipdf/characteristicfunctions.py | 479 ++++++++++++++++++ src/diffpy/cmipdf/cmipdf_app.py | 33 ++ src/diffpy/cmipdf/debyepdfgenerator.py | 144 ++++++ src/diffpy/cmipdf/functions.py | 31 ++ src/diffpy/cmipdf/pdfcontribution.py | 352 +++++++++++++ src/diffpy/cmipdf/pdfgenerator.py | 95 ++++ src/diffpy/cmipdf/pdfparser.py | 258 ++++++++++ src/diffpy/cmipdf/version.py | 26 + tests/conftest.py | 19 + tests/test_functions.py | 40 ++ tests/test_version.py | 10 + 56 files changed, 3513 insertions(+) create mode 100644 .codecov.yml create mode 100644 .codespell/ignore_lines.txt create mode 100644 .codespell/ignore_words.txt create mode 100644 .flake8 create mode 100644 .github/ISSUE_TEMPLATE/bug_feature.md create mode 100644 .github/ISSUE_TEMPLATE/release_checklist.md create mode 100644 .github/PULL_REQUEST_TEMPLATE/pull_request_template.md create mode 100644 .github/workflows/build-wheel-release-upload.yml create mode 100644 .github/workflows/check-news-item.yml create mode 100644 .github/workflows/matrix-and-codecov-on-merge-to-main.yml create mode 100644 .github/workflows/publish-docs-on-release.yml create mode 100644 .github/workflows/tests-on-pr.yml create mode 100644 .gitignore create mode 100644 .isort.cfg create mode 100644 .pre-commit-config.yaml create mode 100644 .readthedocs.yaml create mode 100644 AUTHORS.rst create mode 100644 CHANGELOG.rst create mode 100644 CODE-OF-CONDUCT.rst create mode 100644 LICENSE.rst create mode 100644 MANIFEST.in create mode 100644 README.rst create mode 100644 cookiecutter.json create mode 100644 docs/Makefile create mode 100644 docs/make.bat create mode 100644 docs/source/_static/.placeholder create mode 100644 docs/source/api/diffpy.cmipdf.example_package.rst create mode 100644 docs/source/api/diffpy.cmipdf.rst create mode 100644 docs/source/conf.py create mode 100644 docs/source/getting-started.rst create mode 100644 docs/source/img/scikit-package-logo-text.png create mode 100644 docs/source/index.rst create mode 100644 docs/source/license.rst create mode 100644 docs/source/release.rst create mode 100644 docs/source/snippets/example-table.rst create mode 100644 news/TEMPLATE.rst create mode 100644 pyproject.toml create mode 100644 requirements/build.txt create mode 100644 requirements/conda.txt create mode 100644 requirements/docs.txt create mode 100644 requirements/pip.txt create mode 100644 requirements/tests.txt create mode 100644 src/diffpy/__init__.py create mode 100644 src/diffpy/cmipdf/__init__.py create mode 100644 src/diffpy/cmipdf/basepdfgenerator.py create mode 100644 src/diffpy/cmipdf/characteristicfunctions.py create mode 100644 src/diffpy/cmipdf/cmipdf_app.py create mode 100644 src/diffpy/cmipdf/debyepdfgenerator.py create mode 100644 src/diffpy/cmipdf/functions.py create mode 100644 src/diffpy/cmipdf/pdfcontribution.py create mode 100644 src/diffpy/cmipdf/pdfgenerator.py create mode 100644 src/diffpy/cmipdf/pdfparser.py create mode 100644 src/diffpy/cmipdf/version.py create mode 100644 tests/conftest.py create mode 100644 tests/test_functions.py create mode 100644 tests/test_version.py diff --git a/.codecov.yml b/.codecov.yml new file mode 100644 index 0000000..4af5eb2 --- /dev/null +++ b/.codecov.yml @@ -0,0 +1,14 @@ +coverage: + status: + project: # more options at https://docs.codecov.com/docs/commit-status + default: + target: auto # use the coverage from the base commit, fail if coverage is lower + threshold: 0% # allow the coverage to drop by + +comment: + layout: " diff, flags, files" + behavior: default + require_changes: false + require_base: false # [true :: must have a base report to post] + require_head: false # [true :: must have a head report to post] + hide_project_coverage: false # [true :: only show coverage on the git diff aka patch coverage] diff --git a/.codespell/ignore_lines.txt b/.codespell/ignore_lines.txt new file mode 100644 index 0000000..07fa7c8 --- /dev/null +++ b/.codespell/ignore_lines.txt @@ -0,0 +1,2 @@ +;; Please include filenames and explanations for each ignored line. +;; See https://docs.openverse.org/meta/codespell.html for docs. diff --git a/.codespell/ignore_words.txt b/.codespell/ignore_words.txt new file mode 100644 index 0000000..04b4fcf --- /dev/null +++ b/.codespell/ignore_words.txt @@ -0,0 +1,8 @@ +;; Please include explanations for each ignored word (lowercase). +;; See https://docs.openverse.org/meta/codespell.html for docs. + +;; abbreviation for "materials" often used in a journal title +mater + +;; Frobenius norm used in np.linalg.norm +fro diff --git a/.flake8 b/.flake8 new file mode 100644 index 0000000..88077af --- /dev/null +++ b/.flake8 @@ -0,0 +1,13 @@ +# As of now, flake8 does not natively support configuration via pyproject.toml +# https://github.com/microsoft/vscode-flake8/issues/135 +[flake8] +exclude = + .git, + __pycache__, + build, + dist, + docs/source/conf.py +max-line-length = 79 +# Ignore some style 'errors' produced while formatting by 'black' +# https://black.readthedocs.io/en/stable/guides/using_black_with_other_tools.html#labels-why-pycodestyle-warnings +extend-ignore = E203 diff --git a/.github/ISSUE_TEMPLATE/bug_feature.md b/.github/ISSUE_TEMPLATE/bug_feature.md new file mode 100644 index 0000000..b3454de --- /dev/null +++ b/.github/ISSUE_TEMPLATE/bug_feature.md @@ -0,0 +1,16 @@ +--- +name: Bug Report or Feature Request +about: Report a bug or suggest a new feature! +title: "" +labels: "" +assignees: "" +--- + +### Problem + + + +### Proposed solution diff --git a/.github/ISSUE_TEMPLATE/release_checklist.md b/.github/ISSUE_TEMPLATE/release_checklist.md new file mode 100644 index 0000000..56bcd01 --- /dev/null +++ b/.github/ISSUE_TEMPLATE/release_checklist.md @@ -0,0 +1,46 @@ +--- +name: Release +about: Checklist and communication channel for PyPI and GitHub release +title: "Ready for PyPI/GitHub release" +labels: "release" +assignees: "" +--- + +### PyPI/GitHub rc-release preparation checklist: + +- [ ] All PRs/issues attached to the release are merged. +- [ ] All the badges on the README are passing. +- [ ] License information is verified as correct. If you are unsure, please comment below. +- [ ] Locally rendered documentation contains all appropriate pages, including API references (check no modules are + missing), tutorials, and other human-written text is up-to-date with any changes in the code. +- [ ] Installation instructions in the README, documentation, and the website are updated. +- [ ] Successfully run any tutorial examples or do functional testing with the latest Python version. +- [ ] Grammar and writing quality are checked (no typos). +- [ ] Install `pip install build twine`, run `python -m build` and `twine check dist/*` to ensure that the package can be built and is correctly formatted for PyPI release. + +Please tag the maintainer (e.g., @username) in the comment here when you are ready for the PyPI/GitHub release. Include any additional comments necessary, such as version information and details about the pre-release here: + +### PyPI/GitHub full-release preparation checklist: + +- [ ] Create a new conda environment and install the rc from PyPI (`pip install ==??`) +- [ ] License information on PyPI is correct. +- [ ] Docs are deployed successfully to `https:///`. +- [ ] Successfully run all tests, tutorial examples or do functional testing. + +Please let the maintainer know that all checks are done and the package is ready for full release. + +### conda-forge release preparation checklist: + + + +- [ ] Ensure that the full release has appeared on PyPI successfully. +- [ ] New package dependencies listed in `conda.txt` and `tests.txt` are added to `meta.yaml` in the feedstock. +- [ ] Close any open issues on the feedstock. Reach out to the maintainer if you have questions. +- [ ] Tag the maintainer for conda-forge release. + +### Post-release checklist + + + +- [ ] Run tutorial examples and conduct functional testing using the installation guide in the README. Attach screenshots/results as comments. +- [ ] Documentation (README, tutorials, API references, and websites) is deployed without broken links or missing figures. diff --git a/.github/PULL_REQUEST_TEMPLATE/pull_request_template.md b/.github/PULL_REQUEST_TEMPLATE/pull_request_template.md new file mode 100644 index 0000000..1099d86 --- /dev/null +++ b/.github/PULL_REQUEST_TEMPLATE/pull_request_template.md @@ -0,0 +1,15 @@ +### What problem does this PR address? + + + +### What should the reviewer(s) do? + + + + diff --git a/.github/workflows/build-wheel-release-upload.yml b/.github/workflows/build-wheel-release-upload.yml new file mode 100644 index 0000000..29400b5 --- /dev/null +++ b/.github/workflows/build-wheel-release-upload.yml @@ -0,0 +1,18 @@ +name: Release (GitHub/PyPI) and Deploy Docs + +on: + workflow_dispatch: + push: + tags: + - "*" # Trigger on all tags initially, but tag and release privilege are verified in _build-wheel-release-upload.yml + +jobs: + build-release: + uses: scikit-package/release-scripts/.github/workflows/_build-wheel-release-upload.yml@v0 + with: + project: diffpy.cmipdf + c_extension: false + maintainer_GITHUB_username: sbillinge + secrets: + PYPI_TOKEN: ${{ secrets.PYPI_TOKEN }} + PAT_TOKEN: ${{ secrets.PAT_TOKEN }} diff --git a/.github/workflows/check-news-item.yml b/.github/workflows/check-news-item.yml new file mode 100644 index 0000000..8d4f575 --- /dev/null +++ b/.github/workflows/check-news-item.yml @@ -0,0 +1,12 @@ +name: Check for News + +on: + pull_request_target: + branches: + - main + +jobs: + check-news-item: + uses: scikit-package/release-scripts/.github/workflows/_check-news-item.yml@v0 + with: + project: diffpy.cmipdf diff --git a/.github/workflows/matrix-and-codecov-on-merge-to-main.yml b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml new file mode 100644 index 0000000..d9d7476 --- /dev/null +++ b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml @@ -0,0 +1,21 @@ +name: CI + +on: + push: + branches: + - main + release: + types: + - prereleased + - published + workflow_dispatch: + +jobs: + matrix-coverage: + uses: scikit-package/release-scripts/.github/workflows/_matrix-and-codecov-on-merge-to-main.yml@v0 + with: + project: diffpy.cmipdf + c_extension: false + headless: false + secrets: + CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} diff --git a/.github/workflows/publish-docs-on-release.yml b/.github/workflows/publish-docs-on-release.yml new file mode 100644 index 0000000..67f009a --- /dev/null +++ b/.github/workflows/publish-docs-on-release.yml @@ -0,0 +1,12 @@ +name: Deploy Documentation on Release + +on: + workflow_dispatch: + +jobs: + docs: + uses: scikit-package/release-scripts/.github/workflows/_publish-docs-on-release.yml@v0 + with: + project: diffpy.cmipdf + c_extension: false + headless: false diff --git a/.github/workflows/tests-on-pr.yml b/.github/workflows/tests-on-pr.yml new file mode 100644 index 0000000..3ecbc4c --- /dev/null +++ b/.github/workflows/tests-on-pr.yml @@ -0,0 +1,15 @@ +name: Tests on PR + +on: + pull_request: + workflow_dispatch: + +jobs: + tests-on-pr: + uses: scikit-package/release-scripts/.github/workflows/_tests-on-pr.yml@v0 + with: + project: diffpy.cmipdf + c_extension: false + headless: false + secrets: + CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000..099e294 --- /dev/null +++ b/.gitignore @@ -0,0 +1,93 @@ +# Byte-compiled / optimized / DLL files +__pycache__/ +*.py[cod] +*$py.class + +# C extensions +*.so + +# Distribution / packaging +.Python +env/ +build/ +_build/ +develop-eggs/ +dist/ +downloads/ +eggs/ +.eggs/ +lib/ +lib64/ +parts/ +sdist/ +var/ +venv/ +*.egg-info/ +.installed.cfg +*.egg +bin/ +temp/ +tags/ +errors.err + +# PyInstaller +# Usually these files are written by a python script from a template +# before PyInstaller builds the exe, so as to inject date/other infos into it. +*.manifest +*.spec + +# Installer logs +pip-log.txt +pip-delete-this-directory.txt +MANIFEST + +# Unit test / coverage reports +htmlcov/ +.tox/ +.coverage +.coverage.* +.cache +nosetests.xml +coverage.xml +*,cover +.hypothesis/ + +# Translations +*.mo +*.pot + +# Mr Developer +.mr.developer.cfg +.project +.pydevproject + +# Django stuff: +*.log + +# Sphinx documentation +docs/build/ +docs/source/generated/ + +# pytest +.pytest_cache/ + +# PyBuilder +target/ + +# Editor files +# mac +.DS_Store +*~ + +# vim +*.swp +*.swo + +# pycharm +.idea/ + +# VSCode +.vscode/ + +# Ipython Notebook +.ipynb_checkpoints diff --git a/.isort.cfg b/.isort.cfg new file mode 100644 index 0000000..86f162b --- /dev/null +++ b/.isort.cfg @@ -0,0 +1,5 @@ +[settings] +# Keep import statement below line_length character limit +line_length = 79 +multi_line_output = 3 +include_trailing_comma = True diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml new file mode 100644 index 0000000..0e4a84d --- /dev/null +++ b/.pre-commit-config.yaml @@ -0,0 +1,66 @@ +default_language_version: + python: python3 +ci: + autofix_commit_msg: | + [pre-commit.ci] auto fixes from pre-commit hooks + autofix_prs: true + autoupdate_branch: "pre-commit-autoupdate" + autoupdate_commit_msg: "[pre-commit.ci] pre-commit autoupdate" + autoupdate_schedule: monthly + skip: [no-commit-to-branch] + submodules: false +repos: + - repo: https://github.com/pre-commit/pre-commit-hooks + rev: v4.6.0 + hooks: + - id: check-yaml + - id: end-of-file-fixer + - id: trailing-whitespace + - id: check-case-conflict + - id: check-merge-conflict + - id: check-toml + - id: check-added-large-files + - repo: https://github.com/psf/black + rev: 24.4.2 + hooks: + - id: black + - repo: https://github.com/pycqa/flake8 + rev: 7.0.0 + hooks: + - id: flake8 + - repo: https://github.com/pycqa/isort + rev: 5.13.2 + hooks: + - id: isort + args: ["--profile", "black"] + - repo: https://github.com/kynan/nbstripout + rev: 0.7.1 + hooks: + - id: nbstripout + - repo: https://github.com/pre-commit/pre-commit-hooks + rev: v4.4.0 + hooks: + - id: no-commit-to-branch + name: Prevent Commit to Main Branch + args: ["--branch", "main"] + stages: [pre-commit] + - repo: https://github.com/codespell-project/codespell + rev: v2.3.0 + hooks: + - id: codespell + additional_dependencies: + - tomli + # prettier - multi formatter for .json, .yml, and .md files + - repo: https://github.com/pre-commit/mirrors-prettier + rev: f12edd9c7be1c20cfa42420fd0e6df71e42b51ea # frozen: v4.0.0-alpha.8 + hooks: + - id: prettier + additional_dependencies: + - "prettier@^3.2.4" + # docformatter - PEP 257 compliant docstring formatter + - repo: https://github.com/s-weigand/docformatter + rev: 5757c5190d95e5449f102ace83df92e7d3b06c6c + hooks: + - id: docformatter + additional_dependencies: [tomli] + args: [--in-place, --config, ./pyproject.toml] diff --git a/.readthedocs.yaml b/.readthedocs.yaml new file mode 100644 index 0000000..aaa8889 --- /dev/null +++ b/.readthedocs.yaml @@ -0,0 +1,13 @@ +version: 2 + +build: + os: "ubuntu-22.04" + tools: + python: "latest" + +python: + install: + - requirements: requirements/docs.txt + +sphinx: + configuration: docs/source/conf.py diff --git a/AUTHORS.rst b/AUTHORS.rst new file mode 100644 index 0000000..96fc0a9 --- /dev/null +++ b/AUTHORS.rst @@ -0,0 +1,10 @@ +Authors +======= + +Simon Billinge, Caden Myers, Billinge Group members + +Contributors +------------ + +For a list of contributors, visit +https://github.com/diffpy/diffpy.cmipdf/graphs/contributors diff --git a/CHANGELOG.rst b/CHANGELOG.rst new file mode 100644 index 0000000..f29d3b5 --- /dev/null +++ b/CHANGELOG.rst @@ -0,0 +1,5 @@ +============= +Release notes +============= + +.. current developments diff --git a/CODE-OF-CONDUCT.rst b/CODE-OF-CONDUCT.rst new file mode 100644 index 0000000..e8199ca --- /dev/null +++ b/CODE-OF-CONDUCT.rst @@ -0,0 +1,133 @@ +===================================== + Contributor Covenant Code of Conduct +===================================== + +Our Pledge +---------- + +We as members, contributors, and leaders pledge to make participation in our +community a harassment-free experience for everyone, regardless of age, body +size, visible or invisible disability, ethnicity, sex characteristics, gender +identity and expression, level of experience, education, socioeconomic status, +nationality, personal appearance, race, caste, color, religion, or sexual +identity and orientation. + +We pledge to act and interact in ways that contribute to an open, welcoming, +diverse, inclusive, and healthy community. + +Our Standards +------------- + +Examples of behavior that contributes to a positive environment for our +community include: + +* Demonstrating empathy and kindness toward other people +* Being respectful of differing opinions, viewpoints, and experiences +* Giving and gracefully accepting constructive feedback +* Accepting responsibility and apologizing to those affected by our mistakes, + and learning from the experience +* Focusing on what is best not just for us as individuals, but for the overall + community + +Examples of unacceptable behavior include: + +* The use of sexualized language or imagery, and sexual attention or advances of + any kind +* Trolling, insulting or derogatory comments, and personal or political attacks +* Public or private harassment +* Publishing others' private information, such as a physical or email address, + without their explicit permission +* Other conduct which could reasonably be considered inappropriate in a + professional setting + +Enforcement Responsibilities +---------------------------- + +Community leaders are responsible for clarifying and enforcing our standards of +acceptable behavior and will take appropriate and fair corrective action in +response to any behavior that they deem inappropriate, threatening, offensive, +or harmful. + +Community leaders have the right and responsibility to remove, edit, or reject +comments, commits, code, wiki edits, issues, and other contributions that are +not aligned to this Code of Conduct, and will communicate reasons for moderation +decisions when appropriate. + +Scope +----- + +This Code of Conduct applies within all community spaces, and also applies when +an individual is officially representing the community in public spaces. +Examples of representing our community include using an official email address, +posting via an official social media account, or acting as an appointed +representative at an online or offline event. + +Enforcement +----------- + +Instances of abusive, harassing, or otherwise unacceptable behavior may be +reported to the community leaders responsible for enforcement at +sb2896@columbia.edu. All complaints will be reviewed and investigated promptly and fairly. + +All community leaders are obligated to respect the privacy and security of the +reporter of any incident. + +Enforcement Guidelines +---------------------- + +Community leaders will follow these Community Impact Guidelines in determining +the consequences for any action they deem in violation of this Code of Conduct: + +1. Correction +**************** + +**Community Impact**: Use of inappropriate language or other behavior deemed +unprofessional or unwelcome in the community. + +**Consequence**: A private, written warning from community leaders, providing +clarity around the nature of the violation and an explanation of why the +behavior was inappropriate. A public apology may be requested. + +2. Warning +************* + +**Community Impact**: A violation through a single incident or series of +actions. + +**Consequence**: A warning with consequences for continued behavior. No +interaction with the people involved, including unsolicited interaction with +those enforcing the Code of Conduct, for a specified period of time. This +includes avoiding interactions in community spaces as well as external channels +like social media. Violating these terms may lead to a temporary or permanent +ban. + +3. Temporary Ban +****************** + +**Community Impact**: A serious violation of community standards, including +sustained inappropriate behavior. + +**Consequence**: A temporary ban from any sort of interaction or public +communication with the community for a specified period of time. No public or +private interaction with the people involved, including unsolicited interaction +with those enforcing the Code of Conduct, is allowed during this period. +Violating these terms may lead to a permanent ban. + +4. Permanent Ban +****************** + +**Community Impact**: Demonstrating a pattern of violation of community +standards, including sustained inappropriate behavior, harassment of an +individual, or aggression toward or disparagement of classes of individuals. + +**Consequence**: A permanent ban from any sort of public interaction within the +community. + +Attribution +----------- + +This Code of Conduct is adapted from the `Contributor Covenant `_. + +Community Impact Guidelines were inspired by `Mozilla's code of conduct enforcement ladder `_. + +For answers to common questions about this code of conduct, see the `FAQ `_. `Translations are available `_ diff --git a/LICENSE.rst b/LICENSE.rst new file mode 100644 index 0000000..9cc6a9d --- /dev/null +++ b/LICENSE.rst @@ -0,0 +1,29 @@ +BSD 3-Clause License + +Copyright (c) 2025, The Trustees of Columbia University in the City of New York. +All rights reserved. + +Redistribution and use in source and binary forms, with or without +modification, are permitted provided that the following conditions are met: + +1. Redistributions of source code must retain the above copyright notice, this + list of conditions and the following disclaimer. + +2. Redistributions in binary form must reproduce the above copyright notice, + this list of conditions and the following disclaimer in the documentation + and/or other materials provided with the distribution. + +3. Neither the name of the copyright holder nor the names of its contributors + may be used to endorse or promote products derived from this software + without specific prior written permission. + +THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" +AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE +DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE +FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL +DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR +SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER +CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, +OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE +OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. diff --git a/MANIFEST.in b/MANIFEST.in new file mode 100644 index 0000000..f1a78ee --- /dev/null +++ b/MANIFEST.in @@ -0,0 +1,12 @@ +graft src +graft tests +graft requirements + +include AUTHORS.rst LICENSE*.rst README.rst + +# Exclude all bytecode files and __pycache__ directories +global-exclude *.py[cod] # Exclude all .pyc, .pyo, and .pyd files. +global-exclude .DS_Store # Exclude Mac filesystem artifacts. +global-exclude __pycache__ # Exclude Python cache directories. +global-exclude .git* # Exclude git files and directories. +global-exclude .idea # Exclude PyCharm project settings. diff --git a/README.rst b/README.rst new file mode 100644 index 0000000..1b92b84 --- /dev/null +++ b/README.rst @@ -0,0 +1,137 @@ +|Icon| |title|_ +=============== + +.. |title| replace:: diffpy.cmipdf +.. _title: https://diffpy.github.io/diffpy.cmipdf + +.. |Icon| image:: https://avatars.githubusercontent.com/diffpy + :target: https://diffpy.github.io/diffpy.cmipdf + :height: 100px + +|PyPI| |Forge| |PythonVersion| |PR| + +|CI| |Codecov| |Black| |Tracking| + +.. |Black| image:: https://img.shields.io/badge/code_style-black-black + :target: https://github.com/psf/black + +.. |CI| image:: https://github.com/diffpy/diffpy.cmipdf/actions/workflows/matrix-and-codecov-on-merge-to-main.yml/badge.svg + :target: https://github.com/diffpy/diffpy.cmipdf/actions/workflows/matrix-and-codecov-on-merge-to-main.yml + +.. |Codecov| image:: https://codecov.io/gh/diffpy/diffpy.cmipdf/branch/main/graph/badge.svg + :target: https://codecov.io/gh/diffpy/diffpy.cmipdf + +.. |Forge| image:: https://img.shields.io/conda/vn/conda-forge/diffpy.cmipdf + :target: https://anaconda.org/conda-forge/diffpy.cmipdf + +.. |PR| image:: https://img.shields.io/badge/PR-Welcome-29ab47ff + :target: https://github.com/diffpy/diffpy.cmipdf/pulls + +.. |PyPI| image:: https://img.shields.io/pypi/v/diffpy.cmipdf + :target: https://pypi.org/project/diffpy.cmipdf/ + +.. |PythonVersion| image:: https://img.shields.io/pypi/pyversions/diffpy.cmipdf + :target: https://pypi.org/project/diffpy.cmipdf/ + +.. |Tracking| image:: https://img.shields.io/badge/issue_tracking-github-blue + :target: https://github.com/diffpy/diffpy.cmipdf/issues + +Python package for doing science. + +* LONGER DESCRIPTION HERE + +For more information about the diffpy.cmipdf library, please consult our `online documentation `_. + +Citation +-------- + +If you use diffpy.cmipdf in a scientific publication, we would like you to cite this package as + + diffpy.cmipdf Package, https://github.com/diffpy/diffpy.cmipdf + +Installation +------------ + +The preferred method is to use `Miniconda Python +`_ +and install from the "conda-forge" channel of Conda packages. + +To add "conda-forge" to the conda channels, run the following in a terminal. :: + + conda config --add channels conda-forge + +We want to install our packages in a suitable conda environment. +The following creates and activates a new environment named ``diffpy.cmipdf_env`` :: + + conda create -n diffpy.cmipdf_env diffpy.cmipdf + conda activate diffpy.cmipdf_env + +The output should print the latest version displayed on the badges above. + +If the above does not work, you can use ``pip`` to download and install the latest release from +`Python Package Index `_. +To install using ``pip`` into your ``diffpy.cmipdf_env`` environment, type :: + + pip install diffpy.cmipdf + +If you prefer to install from sources, after installing the dependencies, obtain the source archive from +`GitHub `_. Once installed, ``cd`` into your ``diffpy.cmipdf`` directory +and run the following :: + + pip install . + +This package also provides command-line utilities. To check the software has been installed correctly, type :: + + diffpy.cmipdf --version + +You can also type the following command to verify the installation. :: + + python -c "import diffpy.cmipdf; print(diffpy.cmipdf.__version__)" + + +To view the basic usage and available commands, type :: + + diffpy.cmipdf -h + +Getting Started +--------------- + +You may consult our `online documentation `_ for tutorials and API references. + +Support and Contribute +---------------------- + +If you see a bug or want to request a feature, please `report it as an issue `_ and/or `submit a fix as a PR `_. + +Feel free to fork the project and contribute. To install diffpy.cmipdf +in a development mode, with its sources being directly used by Python +rather than copied to a package directory, use the following in the root +directory :: + + pip install -e . + +To ensure code quality and to prevent accidental commits into the default branch, please set up the use of our pre-commit +hooks. + +1. Install pre-commit in your working environment by running ``conda install pre-commit``. + +2. Initialize pre-commit (one time only) ``pre-commit install``. + +Thereafter your code will be linted by black and isort and checked against flake8 before you can commit. +If it fails by black or isort, just rerun and it should pass (black and isort will modify the files so should +pass after they are modified). If the flake8 test fails please see the error messages and fix them manually before +trying to commit again. + +Improvements and fixes are always appreciated. + +Before contributing, please read our `Code of Conduct `_. + +Contact +------- + +For more information on diffpy.cmipdf please visit the project `web-page `_ or email Simon Billinge at sb2896@columbia.edu. + +Acknowledgements +---------------- + +``diffpy.cmipdf`` is built and maintained with `scikit-package `_. diff --git a/cookiecutter.json b/cookiecutter.json new file mode 100644 index 0000000..513c298 --- /dev/null +++ b/cookiecutter.json @@ -0,0 +1,18 @@ +{ + "maintainer_name": "Simon Billinge", + "maintainer_email": "sb2896@columbia.edu", + "maintainer_github_username": "sbillinge", + "contributors": "Simon Billinge, Caden Myers, Billinge Group members", + "license_holders": "The Trustees of Columbia University in the City of New York", + "project_name": "diffpy.cmipdf", + "github_username_or_orgname": "diffpy", + "github_repo_name": "diffpy.cmipdf", + "conda_pypi_package_dist_name": "diffpy.cmipdf", + "package_dir_name": "diffpy.cmipdf", + "project_short_description": "Python package for doing science.", + "project_keywords": "diffraction, PDF, X-ray, neutron", + "minimum_supported_python_version": "3.11", + "maximum_supported_python_version": "3.13", + "project_needs_c_code_compiled": "No", + "project_has_gui_tests": "No" +} diff --git a/docs/Makefile b/docs/Makefile new file mode 100644 index 0000000..0bd70bc --- /dev/null +++ b/docs/Makefile @@ -0,0 +1,194 @@ +# Makefile for Sphinx documentation +# + +# You can set these variables from the command line. +SPHINXOPTS = +SPHINXBUILD = sphinx-build +PAPER = +BUILDDIR = build +BASENAME = $(subst .,,$(subst $() $(),,diffpy.cmipdf)) + +# User-friendly check for sphinx-build +ifeq ($(shell which $(SPHINXBUILD) >/dev/null 2>&1; echo $$?), 1) +$(error The '$(SPHINXBUILD)' command was not found. Make sure you have Sphinx installed, then set the SPHINXBUILD environment variable to point to the full path of the '$(SPHINXBUILD)' executable. Alternatively you can add the directory with the executable to your PATH. If you don't have Sphinx installed, grab it from http://sphinx-doc.org/) +endif + +# Internal variables. +PAPEROPT_a4 = -D latex_paper_size=a4 +PAPEROPT_letter = -D latex_paper_size=letter +ALLSPHINXOPTS = -d $(BUILDDIR)/doctrees $(PAPEROPT_$(PAPER)) $(SPHINXOPTS) source +# the i18n builder cannot share the environment and doctrees with the others +I18NSPHINXOPTS = $(PAPEROPT_$(PAPER)) $(SPHINXOPTS) source + +.PHONY: help clean html dirhtml singlehtml pickle json htmlhelp qthelp devhelp epub latex latexpdf text man changes linkcheck doctest gettext + +help: + @echo "Please use \`make ' where is one of" + @echo " html to make standalone HTML files" + @echo " dirhtml to make HTML files named index.html in directories" + @echo " singlehtml to make a single large HTML file" + @echo " pickle to make pickle files" + @echo " json to make JSON files" + @echo " htmlhelp to make HTML files and a HTML help project" + @echo " qthelp to make HTML files and a qthelp project" + @echo " devhelp to make HTML files and a Devhelp project" + @echo " epub to make an epub" + @echo " latex to make LaTeX files, you can set PAPER=a4 or PAPER=letter" + @echo " latexpdf to make LaTeX files and run them through pdflatex" + @echo " latexpdfja to make LaTeX files and run them through platex/dvipdfmx" + @echo " text to make text files" + @echo " man to make manual pages" + @echo " texinfo to make Texinfo files" + @echo " info to make Texinfo files and run them through makeinfo" + @echo " gettext to make PO message catalogs" + @echo " changes to make an overview of all changed/added/deprecated items" + @echo " xml to make Docutils-native XML files" + @echo " pseudoxml to make pseudoxml-XML files for display purposes" + @echo " linkcheck to check all external links for integrity" + @echo " doctest to run all doctests embedded in the documentation (if enabled)" + +clean: + rm -rf $(BUILDDIR)/* + +html: + $(SPHINXBUILD) -b html $(ALLSPHINXOPTS) $(BUILDDIR)/html + @echo + @echo "Build finished. The HTML pages are in $(BUILDDIR)/html." + +dirhtml: + $(SPHINXBUILD) -b dirhtml $(ALLSPHINXOPTS) $(BUILDDIR)/dirhtml + @echo + @echo "Build finished. The HTML pages are in $(BUILDDIR)/dirhtml." + +singlehtml: + $(SPHINXBUILD) -b singlehtml $(ALLSPHINXOPTS) $(BUILDDIR)/singlehtml + @echo + @echo "Build finished. The HTML page is in $(BUILDDIR)/singlehtml." + +pickle: + $(SPHINXBUILD) -b pickle $(ALLSPHINXOPTS) $(BUILDDIR)/pickle + @echo + @echo "Build finished; now you can process the pickle files." + +json: + $(SPHINXBUILD) -b json $(ALLSPHINXOPTS) $(BUILDDIR)/json + @echo + @echo "Build finished; now you can process the JSON files." + +htmlhelp: + $(SPHINXBUILD) -b htmlhelp $(ALLSPHINXOPTS) $(BUILDDIR)/htmlhelp + @echo + @echo "Build finished; now you can run HTML Help Workshop with the" \ + ".hhp project file in $(BUILDDIR)/htmlhelp." + +qthelp: + $(SPHINXBUILD) -b qthelp $(ALLSPHINXOPTS) $(BUILDDIR)/qthelp + @echo + @echo "Build finished; now you can run "qcollectiongenerator" with the" \ + ".qhcp project file in $(BUILDDIR)/qthelp, like this:" + @echo "# qcollectiongenerator $(BUILDDIR)/qthelp/$(BASENAME).qhcp" + @echo "To view the help file:" + @echo "# assistant -collectionFile $(BUILDDIR)/qthelp/$(BASENAME).qhc" + +devhelp: + $(SPHINXBUILD) -b devhelp $(ALLSPHINXOPTS) $(BUILDDIR)/devhelp + @echo + @echo "Build finished." + @echo "To view the help file:" + @echo "# mkdir -p $$HOME/.local/share/devhelp/$(BASENAME)" + @echo "# ln -s $(BUILDDIR)/devhelp $$HOME/.local/share/devhelp/$(BASENAME)" + @echo "# devhelp" + +epub: + $(SPHINXBUILD) -b epub $(ALLSPHINXOPTS) $(BUILDDIR)/epub + @echo + @echo "Build finished. The epub file is in $(BUILDDIR)/epub." + +latex: + $(SPHINXBUILD) -b latex $(ALLSPHINXOPTS) $(BUILDDIR)/latex + @echo + @echo "Build finished; the LaTeX files are in $(BUILDDIR)/latex." + @echo "Run \`make' in that directory to run these through (pdf)latex" \ + "(use \`make latexpdf' here to do that automatically)." + +latexpdf: + $(SPHINXBUILD) -b latex $(ALLSPHINXOPTS) $(BUILDDIR)/latex + @echo "Running LaTeX files through pdflatex..." + $(MAKE) -C $(BUILDDIR)/latex all-pdf + @echo "pdflatex finished; the PDF files are in $(BUILDDIR)/latex." + +latexpdfja: + $(SPHINXBUILD) -b latex $(ALLSPHINXOPTS) $(BUILDDIR)/latex + @echo "Running LaTeX files through platex and dvipdfmx..." + $(MAKE) -C $(BUILDDIR)/latex all-pdf-ja + @echo "pdflatex finished; the PDF files are in $(BUILDDIR)/latex." + +text: + $(SPHINXBUILD) -b text $(ALLSPHINXOPTS) $(BUILDDIR)/text + @echo + @echo "Build finished. The text files are in $(BUILDDIR)/text." + +man: + $(SPHINXBUILD) -b man $(ALLSPHINXOPTS) $(BUILDDIR)/man + @echo + @echo "Build finished. The manual pages are in $(BUILDDIR)/man." + +texinfo: + $(SPHINXBUILD) -b texinfo $(ALLSPHINXOPTS) $(BUILDDIR)/texinfo + @echo + @echo "Build finished. The Texinfo files are in $(BUILDDIR)/texinfo." + @echo "Run \`make' in that directory to run these through makeinfo" \ + "(use \`make info' here to do that automatically)." + +info: + $(SPHINXBUILD) -b texinfo $(ALLSPHINXOPTS) $(BUILDDIR)/texinfo + @echo "Running Texinfo files through makeinfo..." + make -C $(BUILDDIR)/texinfo info + @echo "makeinfo finished; the Info files are in $(BUILDDIR)/texinfo." + +gettext: + $(SPHINXBUILD) -b gettext $(I18NSPHINXOPTS) $(BUILDDIR)/locale + @echo + @echo "Build finished. The message catalogs are in $(BUILDDIR)/locale." + +changes: + $(SPHINXBUILD) -b changes $(ALLSPHINXOPTS) $(BUILDDIR)/changes + @echo + @echo "The overview file is in $(BUILDDIR)/changes." + +linkcheck: + $(SPHINXBUILD) -b linkcheck $(ALLSPHINXOPTS) $(BUILDDIR)/linkcheck + @echo + @echo "Link check complete; look for any errors in the above output " \ + "or in $(BUILDDIR)/linkcheck/output.txt." + +doctest: + $(SPHINXBUILD) -b doctest $(ALLSPHINXOPTS) $(BUILDDIR)/doctest + @echo "Testing of doctests in the sources finished, look at the " \ + "results in $(BUILDDIR)/doctest/output.txt." + +# Manual publishing to the gh-pages branch + +GITREPOPATH = $(shell cd $(CURDIR) && git rev-parse --git-dir) +GITREMOTE = origin +GITREMOTEURL = $(shell git config --get remote.$(GITREMOTE).url) +GITLASTCOMMIT = $(shell git rev-parse --short HEAD) + +publish: + @test -d build/html || \ + ( echo >&2 "Run 'make html' first!"; false ) + git show-ref --verify --quiet refs/heads/gh-pages || \ + git branch --track gh-pages $(GITREMOTE)/gh-pages + test -d build/gh-pages || \ + git clone -s -b gh-pages $(GITREPOPATH) build/gh-pages + cd build/gh-pages && \ + git pull $(GITREMOTEURL) gh-pages + rsync -acv --delete --exclude=.git --exclude=.rsync-exclude \ + --exclude-from=build/gh-pages/.rsync-exclude \ + --link-dest=$(CURDIR)/build/html build/html/ build/gh-pages/ + cd build/gh-pages && \ + git add --all . && \ + git diff --cached --quiet || \ + git commit -m "Sync with the source at $(GITLASTCOMMIT)." + cd build/gh-pages && \ + git push origin gh-pages diff --git a/docs/make.bat b/docs/make.bat new file mode 100644 index 0000000..2be8306 --- /dev/null +++ b/docs/make.bat @@ -0,0 +1,36 @@ +@ECHO OFF + +pushd %~dp0 + +REM Command file for Sphinx documentation + +if "%SPHINXBUILD%" == "" ( + set SPHINXBUILD=sphinx-build +) +set SOURCEDIR=source +set BUILDDIR=build +set SPHINXPROJ=PackagingScientificPython + +if "%1" == "" goto help + +%SPHINXBUILD% >NUL 2>NUL +if errorlevel 9009 ( + echo. + echo.The 'sphinx-build' command was not found. Make sure you have Sphinx + echo.installed, then set the SPHINXBUILD environment variable to point + echo.to the full path of the 'sphinx-build' executable. Alternatively you + echo.may add the 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 diff --git a/docs/source/_static/.placeholder b/docs/source/_static/.placeholder new file mode 100644 index 0000000..e69de29 diff --git a/docs/source/api/diffpy.cmipdf.example_package.rst b/docs/source/api/diffpy.cmipdf.example_package.rst new file mode 100644 index 0000000..ccf746c --- /dev/null +++ b/docs/source/api/diffpy.cmipdf.example_package.rst @@ -0,0 +1,31 @@ +.. _example_package documentation: + +|title| +======= + +.. |title| replace:: diffpy.cmipdf.example_package package + +.. automodule:: diffpy.cmipdf.example_package + :members: + :undoc-members: + :show-inheritance: + +|foo| +----- + +.. |foo| replace:: diffpy.cmipdf.example_package.foo module + +.. automodule:: diffpy.cmipdf.example_package.foo + :members: + :undoc-members: + :show-inheritance: + +|bar| +----- + +.. |bar| replace:: diffpy.cmipdf.example_package.bar module + +.. automodule:: diffpy.cmipdf.example_package.foo + :members: + :undoc-members: + :show-inheritance: diff --git a/docs/source/api/diffpy.cmipdf.rst b/docs/source/api/diffpy.cmipdf.rst new file mode 100644 index 0000000..8ce62e5 --- /dev/null +++ b/docs/source/api/diffpy.cmipdf.rst @@ -0,0 +1,30 @@ +:tocdepth: -1 + +|title| +======= + +.. |title| replace:: diffpy.cmipdf package + +.. automodule:: diffpy.cmipdf + :members: + :undoc-members: + :show-inheritance: + +Subpackages +----------- + +.. toctree:: + diffpy.cmipdf.example_package + +Submodules +---------- + +|module| +-------- + +.. |module| replace:: diffpy.cmipdf.example_submodule module + +.. automodule:: diffpy.cmipdf.example_submodule + :members: + :undoc-members: + :show-inheritance: diff --git a/docs/source/conf.py b/docs/source/conf.py new file mode 100644 index 0000000..949207b --- /dev/null +++ b/docs/source/conf.py @@ -0,0 +1,322 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- +# +# diffpy.cmipdf documentation build configuration file, created by # noqa: E501 +# sphinx-quickstart on Thu Jan 30 15:49:41 2014. +# +# 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. + +import sys +import time +from importlib.metadata import version +from pathlib import Path + +# Attempt to import the version dynamically from GitHub tag. +try: + fullversion = version("diffpy.cmipdf") +except Exception: + fullversion = "No version found. The correct version will appear in the released version." # noqa: E501 + +# 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 Path().resolve() to make it absolute, like shown here. # noqa: E501 +# sys.path.insert(0, str(Path(".").resolve())) +sys.path.insert(0, str(Path("../..").resolve())) +sys.path.insert(0, str(Path("../../src").resolve())) + +# abbreviations +ab_authors = "Simon Billinge, Caden Myers, Billinge Group members" + +# -- 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.napoleon", + "sphinx.ext.todo", + "sphinx.ext.viewcode", + "sphinx.ext.intersphinx", + "sphinx_rtd_theme", + "sphinx_copybutton", + "m2r", +] + +# 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"] + +# The encoding of source files. +# source_encoding = 'utf-8-sig' + +# The master toctree document. +master_doc = "index" + +# General information about the project. +project = "diffpy.cmipdf" +copyright = "%Y, The Trustees of Columbia University in the City of New York" + +# 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 = "".join(fullversion.split(".post")[:1]) +# The full version, including alpha/beta/rc tags. +release = fullversion + +# The language for content autogenerated by Sphinx. Refer to documentation +# for a list of supported languages. +# language = None + +# There are two options for replacing |today|: either, you set today to some +# non-false value, then it is used: +# today = '' +today = time.strftime("%B %d, %Y", time.localtime()) +year = today.split()[-1] +# Else, today_fmt is used as the format for a strftime call. +# today_fmt = '%B %d, %Y' +# substitute YEAR in the copyright string +copyright = copyright.replace("%Y", year) + +# For sphinx_copybutton extension. +# Do not copy "$" for shell commands in code-blocks. +copybutton_prompt_text = r"^\$ " +copybutton_prompt_is_regexp = True + +# List of patterns, relative to source directory, that match files and +# directories to ignore when looking for source files. +exclude_patterns = ["build"] + +# The reST default role (used for this markup: `text`) to use for all +# documents. +# default_role = None + +# If true, '()' will be appended to :func: etc. cross-reference text. +# add_function_parentheses = True + +# If true, the current module name will be prepended to all description +# unit titles (such as .. function::). +# add_module_names = True + +# If true, sectionauthor and moduleauthor directives will be shown in the +# output. They are ignored by default. +# show_authors = False + +# The name of the Pygments (syntax highlighting) style to use. +pygments_style = "sphinx" + +# A list of ignored prefixes for module index sorting. +modindex_common_prefix = ["diffpy.cmipdf"] + +# Display all warnings for missing links. +nitpicky = True + +# -- 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" + +html_context = { + "display_github": True, + "github_user": "diffpy", + "github_repo": "diffpy.cmipdf", + "github_version": "main", + "conf_py_path": "/docs/source/", +} + +# 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 = { + "navigation_with_keys": "true", +} + +# Add any paths that contain custom themes here, relative to this directory. +# html_theme_path = [] + +# The name for this set of Sphinx documents. If None, it defaults to +# " v documentation". +# html_title = None + +# A shorter title for the navigation bar. Default is the same as html_title. +# html_short_title = None + +# The name of an image file (relative to this directory) to place at the top +# of the sidebar. +# html_logo = None + +# The name of an image file (within the static path) to use as favicon of the +# docs. This file should be a Windows icon file (.ico) being 16x16 or 32x32 +# pixels large. +# html_favicon = None + +# 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 = ['_static'] + +# Add any extra paths that contain custom files (such as robots.txt or +# .htaccess) here, relative to this directory. These files are copied +# directly to the root of the documentation. +# html_extra_path = [] + +# If not '', a 'Last updated on:' timestamp is inserted at every page bottom, +# using the given strftime format. +# html_last_updated_fmt = '%b %d, %Y' + +# If true, SmartyPants will be used to convert quotes and dashes to +# typographically correct entities. +# html_use_smartypants = True + +# Custom sidebar templates, maps document names to template names. +# html_sidebars = {} + +# Additional templates that should be rendered to pages, maps page names to +# template names. +# html_additional_pages = {} + +# If false, no module index is generated. +# html_domain_indices = True + +# If false, no index is generated. +# html_use_index = True + +# If true, the index is split into individual pages for each letter. +# html_split_index = False + +# If true, links to the reST sources are added to the pages. +# html_show_sourcelink = True + +# If true, "Created using Sphinx" is shown in the HTML footer. Default is True. +# html_show_sphinx = True + +# If true, "(C) Copyright ..." is shown in the HTML footer. Default is True. +# html_show_copyright = True + +# If true, an OpenSearch description file will be output, and all pages will +# contain a tag referring to it. The value of this option must be the +# base URL from which the finished HTML is served. +# html_use_opensearch = '' + +# This is the file name suffix for HTML files (e.g. ".xhtml"). +# html_file_suffix = None + +# Output file base name for HTML help builder. +basename = "diffpy.cmipdf".replace(" ", "").replace(".", "") +htmlhelp_basename = basename + "doc" + + +# -- 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': '', +} + +# 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 = [ + ( + "index", + "diffpy.cmipdf.tex", + "diffpy.cmipdf Documentation", + ab_authors, + "manual", + ), +] + +# The name of an image file (relative to this directory) to place at the top of +# the title page. +# latex_logo = None + +# For "manual" documents, if this is true, then toplevel headings are parts, +# not chapters. +# latex_use_parts = False + +# If true, show page references after internal links. +# latex_show_pagerefs = False + +# If true, show URL addresses after external links. +# latex_show_urls = False + +# Documents to append as an appendix to all manuals. +# latex_appendices = [] + +# If false, no module index is generated. +# latex_domain_indices = True + + +# -- Options for manual page output --------------------------------------- + +# One entry per manual page. List of tuples +# (source start file, name, description, authors, manual section). +man_pages = [ + ( + "index", + "diffpy.cmipdf", + "diffpy.cmipdf Documentation", + ab_authors, + 1, + ) +] + +# If true, show URL addresses after external links. +# man_show_urls = False + + +# -- 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 = [ + ( + "index", + "diffpy.cmipdf", + "diffpy.cmipdf Documentation", + ab_authors, + "diffpy.cmipdf", + "One line description of project.", + "Miscellaneous", + ), +] + +# Documents to append as an appendix to all manuals. +# texinfo_appendices = [] + +# If false, no module index is generated. +# texinfo_domain_indices = True + +# How to display URL addresses: 'footnote', 'no', or 'inline'. +# texinfo_show_urls = 'footnote' + +# If true, do not generate a @detailmenu in the "Top" node's menu. +# texinfo_no_detailmenu = False + + +# Example configuration for intersphinx: refer to the Python standard library. +# intersphinx_mapping = {'http://docs.python.org/': None} diff --git a/docs/source/getting-started.rst b/docs/source/getting-started.rst new file mode 100644 index 0000000..3f47908 --- /dev/null +++ b/docs/source/getting-started.rst @@ -0,0 +1,79 @@ +:tocdepth: -1 + +.. index:: getting-started + +.. _getting-started: + +================ +Getting started +================ + +Here are some example templates provided to help you get started with writing your documentation. You can use these templates to create your own documentation. + +Reuse ``.rst`` files across multiple pages +------------------------------------------ + +Here is how you can reuse a reusable block of ``.rst`` files across multiple pages: + +.. include:: snippets/example-table.rst + +.. warning:: + + Ensure that the ``.rst`` file you are including is not too long. If it is too long, it may be better to split it into multiple files and include them separately. + +Refer to a specific section in the documentation +------------------------------------------------ + +You can use the ``ref`` tag to refer to a specific section in the documentation. For example, you can refer to the section below using the ``:ref:`` tag as shown :ref:`here `. + +.. note:: + + Please check the raw ``.rst`` file of this page to see the exact use of the ``:ref:`` tag. + +Embed your code snippets in the documentation +--------------------------------------------- + +Here is how you can write a block of code in the documentation. You can use the ``code-block`` directive to write a block of code in the documentation. For example, you can write a block of code as shown below: + +.. code-block:: bash + + # Create a new environment, without build dependencies (pure Python package) + conda create -n -env python=3.13 \ + --file requirements/tests.txt \ + --file requirements/conda.txt + + # Create a new environment, with build dependencies (non-pure Python package) + conda create -n -env python=3.13 \ + --file requirements/tests.txt \ + --file requirements/conda.txt \ + --file requirements/build.txt + + # Activate the environment + conda activate _env + + # Install your package locally + # `--no-deps` to NOT install packages again from `requirements.pip.txt` + pip install -e . --no-deps + + # Run pytest locally + pytest + + # ... run example tutorials + +.. _attach-image: + +Attach an image to the documentation +------------------------------------ + +Here is how you attach an image to the documentation. 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+=============== + +Welcome to the ``diffpy.cmipdf`` documentation! + +To get started, please visit the :ref:`Getting started ` page. + +======= +Authors +======= + +``diffpy.cmipdf`` is developed by Simon Billinge, Caden Myers, Billinge Group members. The maintainer for this project is Simon Billinge. For a detailed list of contributors see +https://github.com/diffpy/diffpy.cmipdf/graphs/contributors. + +============ +Installation +============ + +See the `README `_ +file included with the distribution. + +================ +Acknowledgements +================ + +``diffpy.cmipdf`` is built and maintained with `scikit-package `_. + +================= +Table of contents +================= +.. toctree:: + :maxdepth: 2 + + getting-started + Package API + release + license + +======= +Indices +======= + +* :ref:`genindex` +* :ref:`search` diff --git a/docs/source/license.rst b/docs/source/license.rst new file mode 100644 index 0000000..5e751f7 --- /dev/null +++ b/docs/source/license.rst @@ -0,0 +1,38 @@ +:tocdepth: -1 + +.. index:: license + +License +####### + +OPEN SOURCE LICENSE AGREEMENT +============================= +BSD 3-Clause License + +Copyright (c) 2025, The Trustees of Columbia University in the City of New York. +All Rights Reserved. + +Redistribution and use in source and binary forms, with or without +modification, are permitted provided that the following conditions are met: + +1. Redistributions of source code must retain the above copyright notice, this + list of conditions and the following disclaimer. + +2. Redistributions in binary form must reproduce the above copyright notice, + this list of conditions and the following disclaimer in the documentation + and/or other materials provided with the distribution. + +3. Neither the name of the copyright holder nor the names of its + contributors may be used to endorse or promote products derived from + this software without specific prior written permission. + +THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" +AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE +DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE +FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL +DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR +SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER +CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, +OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE +OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. diff --git a/docs/source/release.rst b/docs/source/release.rst new file mode 100644 index 0000000..27cd0cc --- /dev/null +++ b/docs/source/release.rst @@ -0,0 +1,5 @@ +:tocdepth: -1 + +.. index:: release notes + +.. include:: ../../CHANGELOG.rst diff --git a/docs/source/snippets/example-table.rst b/docs/source/snippets/example-table.rst new file mode 100644 index 0000000..7c4c11d --- /dev/null +++ b/docs/source/snippets/example-table.rst @@ -0,0 +1,28 @@ +.. list-table:: 5 levels of reusing/sharing code + :widths: 5 15 40 40 + :header-rows: 1 + + * - Level + - Name + - Scope + - How to setup + * - 1 + - ``function`` + - Reuse code in the single file. + - See Level 1 tutorial + * - 2 + - ``module`` + - Reuse code across files. + - See Level 2 tutorial + * - 3 + - ``workspace`` + - Reuse code across project folders. + - ``package create workspace`` + * - 4 + - ``system`` + - Reuse code across any files in the computer. + - ``package create system`` + * - 5 + - ``public`` + - Share code as publicly installable package. + - ``package create public`` diff --git a/news/TEMPLATE.rst b/news/TEMPLATE.rst new file mode 100644 index 0000000..790d30b --- /dev/null +++ b/news/TEMPLATE.rst @@ -0,0 +1,23 @@ +**Added:** + +* + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 0000000..a9bcbb9 --- /dev/null +++ b/pyproject.toml @@ -0,0 +1,88 @@ +[build-system] +requires = ["setuptools>=62.0", "setuptools-git-versioning>=2.0"] +build-backend = "setuptools.build_meta" + +[project] +name = "diffpy.cmipdf" +dynamic=['version', 'dependencies'] +authors = [ + { name="Simon Billinge", email="sb2896@columbia.edu" }, +] +maintainers = [ + { name="Simon Billinge", email="sb2896@columbia.edu" }, +] +description = "Python package for doing science." +keywords = ['diffraction', 'PDF', 'X-ray', 'neutron'] +readme = "README.rst" +requires-python = ">=3.11, <3.14" +classifiers = [ + 'Development Status :: 5 - Production/Stable', + 'Environment :: Console', + 'Intended Audience :: Developers', + 'Intended Audience :: Science/Research', + 'License :: OSI Approved :: BSD License', + 'Operating System :: MacOS :: MacOS X', + 'Operating System :: Microsoft :: Windows', + 'Operating System :: POSIX', + 'Operating System :: Unix', + 'Programming Language :: Python :: 3.11', + 'Programming Language :: Python :: 3.12', + 'Programming Language :: Python :: 3.13', + 'Topic :: Scientific/Engineering :: Physics', + 'Topic :: Scientific/Engineering :: Chemistry', +] + +[project.urls] +Homepage = "https://github.com/diffpy/diffpy.cmipdf/" +Issues = "https://github.com/diffpy/diffpy.cmipdf/issues/" + +[tool.setuptools-git-versioning] +enabled = true +template = "{tag}" +dev_template = "{tag}" +dirty_template = "{tag}" + +[tool.setuptools.packages.find] +where = ["src"] # list of folders that contain the packages (["."] by default) +include = ["*"] # package names should match these glob patterns (["*"] by default) +exclude = [] # exclude packages matching these glob patterns (empty by default) +namespaces = false # to disable scanning PEP 420 namespaces (true by default) + +[project.scripts] +diffpy-cmipdf = "diffpy.cmipdf.app:main" + +[tool.setuptools.dynamic] +dependencies = {file = ["requirements/pip.txt"]} + +[tool.codespell] +exclude-file = ".codespell/ignore_lines.txt" +ignore-words = ".codespell/ignore_words.txt" +skip = "*.cif,*.dat" + +[tool.docformatter] +recursive = true +wrap-summaries = 72 +wrap-descriptions = 72 + +[tool.black] +line-length = 79 +include = '\.pyi?$' +exclude = ''' +/( + \.git + | \.hg + | \.mypy_cache + | \.tox + | \.venv + | \.rst + | \.txt + | _build + | buck-out + | build + | dist + + # The following are specific to Black, you probably don't want those. + | blib2to3 + | tests/data +)/ +''' diff --git a/requirements/build.txt b/requirements/build.txt new file mode 100644 index 0000000..e69de29 diff --git a/requirements/conda.txt b/requirements/conda.txt new file mode 100644 index 0000000..24ce15a --- /dev/null +++ b/requirements/conda.txt @@ -0,0 +1 @@ +numpy diff --git a/requirements/docs.txt b/requirements/docs.txt new file mode 100644 index 0000000..5f34c6e --- /dev/null +++ b/requirements/docs.txt @@ -0,0 +1,5 @@ +sphinx +sphinx_rtd_theme +sphinx-copybutton +doctr +m2r diff --git a/requirements/pip.txt b/requirements/pip.txt new file mode 100644 index 0000000..24ce15a --- /dev/null +++ b/requirements/pip.txt @@ -0,0 +1 @@ +numpy diff --git a/requirements/tests.txt b/requirements/tests.txt new file mode 100644 index 0000000..a727786 --- /dev/null +++ b/requirements/tests.txt @@ -0,0 +1,6 @@ +flake8 +pytest +codecov +coverage +pytest-cov +pytest-env diff --git a/src/diffpy/__init__.py b/src/diffpy/__init__.py new file mode 100644 index 0000000..43d76dc --- /dev/null +++ b/src/diffpy/__init__.py @@ -0,0 +1,14 @@ +#!/usr/bin/env python +############################################################################## +# +# (c) 2025 The Trustees of Columbia University in the City of New York. +# All rights reserved. +# +# File coded by: Billinge Group members and community contributors. +# +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.cmipdf/graphs/contributors +# +# See LICENSE.rst for license information. +# +############################################################################## diff --git a/src/diffpy/cmipdf/__init__.py b/src/diffpy/cmipdf/__init__.py new file mode 100644 index 0000000..cde4d16 --- /dev/null +++ b/src/diffpy/cmipdf/__init__.py @@ -0,0 +1,24 @@ +#!/usr/bin/env python +############################################################################## +# +# diffpy.srfit by DANSE Diffraction group +# Simon J. L. Billinge +# (c) 2008 The Trustees of Columbia University +# in the City of New York. All rights reserved. +# +# File coded by: Chris Farrow +# +# See AUTHORS.txt for a list of people who contributed. +# See LICENSE_DANSE.txt for license information. +# +############################################################################## +"""PDF calculation tools.""" + +__all__ = ["PDFGenerator", "DebyePDFGenerator", "PDFContribution", "PDFParser"] + +from diffpy.srfit.pdf.debyepdfgenerator import DebyePDFGenerator +from diffpy.srfit.pdf.pdfcontribution import PDFContribution +from diffpy.srfit.pdf.pdfgenerator import PDFGenerator +from diffpy.srfit.pdf.pdfparser import PDFParser + +# End of file diff --git a/src/diffpy/cmipdf/basepdfgenerator.py b/src/diffpy/cmipdf/basepdfgenerator.py new file mode 100644 index 0000000..da867bc --- /dev/null +++ b/src/diffpy/cmipdf/basepdfgenerator.py @@ -0,0 +1,332 @@ +#!/usr/bin/env python +############################################################################## +# +# diffpy.srfit by DANSE Diffraction group +# Simon J. L. Billinge +# (c) 2008 The Trustees of Columbia University +# in the City of New York. All rights reserved. +# +# File coded by: Chris Farrow +# +# See AUTHORS.txt for a list of people who contributed. +# See LICENSE_DANSE.txt for license information. +# +############################################################################## +"""PDF profile generator base class. + +The BasePDFGenerator class interfaces with SrReal PDF calculators and is +used as a base for the PDFGenerator and DebyePDFGenerator classes. +""" + +__all__ = ["BasePDFGenerator"] + +import numpy + +from diffpy.srfit.exceptions import SrFitError +from diffpy.srfit.fitbase import ProfileGenerator +from diffpy.srfit.fitbase.parameter import ParameterAdapter +from diffpy.srfit.structure import struToParameterSet + +# FIXME - Parameter creation will have to be smarter once deeper calculator +# configuration is enabled. + + +class BasePDFGenerator(ProfileGenerator): + """Base class for calculating PDF profiles using SrReal. + + This works with diffpy.structure.Structure, pyobjcryst.crystal.Crystal and + pyobjcryst.molecule.Molecule instances. Note that the managed Parameters + are not created until the structure is added. + + Attributes + ---------- + _calc + PDFCalculator or DebyePDFCalculator instance for calculating + the PDF. + _phase + The structure ParameterSet used to calculate the profile. + stru + The structure objected adapted by _phase. + _lastr + The last value of r over which the PDF was calculated. This is + used to configure the calculator when r changes. + _pool + A multiprocessing.Pool for managing parallel computation. + + Managed Parameters + ------------------ + scale + Scale factor + delta1 + Linear peak broadening term + delta2 + Quadratic peak broadening term + qbroad + Resolution peak broadening term + qdamp + Resolution peak dampening term + Managed ParameterSets + The structure ParameterSet (SrRealParSet instance) used to + calculate the profile is named by the user. + + Usable Metadata + --------------- + stype + The scattering type "X" for x-ray, "N" for neutron (see + 'setScatteringType'). + qmax + The maximum scattering vector used to generate the PDF (see + setQmax). + qmin + The minimum scattering vector used to generate the PDF (see + setQmin). + scale + See Managed Parameters. + delta1 + See Managed Parameters. + delta2 + See Managed Parameters. + qbroad + See Managed Parameters. + qdamp + See Managed Parameters. + """ + + def __init__(self, name="pdf"): + """Initialize the generator.""" + ProfileGenerator.__init__(self, name) + + self._phase = None + self.stru = None + self.meta = {} + self._lastr = numpy.empty(0) + self._calc = None + + self._pool = None + + return + + _parnames = ["delta1", "delta2", "qbroad", "scale", "qdamp"] + + def _setCalculator(self, calc): + """Set the SrReal calculator instance. + + Setting the calculator creates Parameters from the variable + attributes of the SrReal calculator. + """ + self._calc = calc + for pname in self.__class__._parnames: + self.addParameter(ParameterAdapter(pname, self._calc, attr=pname)) + self.processMetaData() + return + + def parallel(self, ncpu, mapfunc=None): + """Run calculation in parallel. + + Attributes + ---------- + ncpu + Number of parallel processes. Revert to serial mode when 1. + mapfunc + A mapping function to use. If this is None (default), + multiprocessing.Pool.imap_unordered will be used. + + No return value. + """ + from diffpy.srreal.parallel import createParallelCalculator + + calc_serial = self._calc + if hasattr(calc_serial, "pqobj"): + calc_serial = calc_serial.pqobj + # revert to serial calculator for ncpu <= 1 + if ncpu <= 1: + self._calc = calc_serial + self._pool = None + return + # Why don't we let the user shoot his foot or test on single CPU? + # ncpu = min(ncpu, multiprocessing.cpu_count()) + if mapfunc is None: + import multiprocessing + + self._pool = multiprocessing.Pool(ncpu) + mapfunc = self._pool.imap_unordered + + self._calc = createParallelCalculator(calc_serial, ncpu, mapfunc) + return + + def processMetaData(self): + """Process the metadata once it gets set.""" + ProfileGenerator.processMetaData(self) + + stype = self.meta.get("stype") + if stype is not None: + self.setScatteringType(stype) + + qmax = self.meta.get("qmax") + if qmax is not None: + self.setQmax(qmax) + + qmin = self.meta.get("qmin") + if qmin is not None: + self.setQmin(qmin) + + for name in self.__class__._parnames: + val = self.meta.get(name) + if val is not None: + par = self.get(name) + par.setValue(val) + + return + + def setScatteringType(self, stype="X"): + """Set the scattering type. + + Attributes + ---------- + stype + "X" for x-ray, "N" for neutron, "E" for electrons, + or any registered type from diffpy.srreal from + ScatteringFactorTable.getRegisteredTypes(). + + Raises ValueError for unknown scattering type. + """ + self._calc.setScatteringFactorTableByType(stype) + # update the meta dictionary only if there was no exception + self.meta["stype"] = self.getScatteringType() + return + + def getScatteringType(self): + """Get the scattering type. + + See 'setScatteringType'. + """ + return self._calc.getRadiationType() + + def setQmax(self, qmax): + """Set the qmax value.""" + self._calc.qmax = qmax + self.meta["qmax"] = self.getQmax() + return + + def getQmax(self): + """Get the qmax value.""" + return self._calc.qmax + + def setQmin(self, qmin): + """Set the qmin value.""" + self._calc.qmin = qmin + self.meta["qmin"] = self.getQmin() + return + + def getQmin(self): + """Get the qmin value.""" + return self._calc.qmin + + def setStructure(self, stru, name="phase", periodic=True): + """Set the structure that will be used to calculate the PDF. + + This creates a DiffpyStructureParSet, ObjCrystCrystalParSet or + ObjCrystMoleculeParSet that adapts stru to a ParameterSet interface. + See those classes (located in diffpy.srfit.structure) for how they are + used. The resulting ParameterSet will be managed by this generator. + + Attributes + ---------- + stru + diffpy.structure.Structure, pyobjcryst.crystal.Crystal or + pyobjcryst.molecule.Molecule instance. Default None. + name + A name to give to the managed ParameterSet that adapts stru + (default "phase"). + periodic + The structure should be treated as periodic (default + True). Note that some structures do not support + periodicity, in which case this will have no effect on the + PDF calculation. + """ + + # Create the ParameterSet + parset = struToParameterSet(name, stru) + + # Set the phase + self.setPhase(parset, periodic) + return + + def setPhase(self, parset, periodic=True): + """Set the phase that will be used to calculate the PDF. + + Set the phase directly with a DiffpyStructureParSet, + ObjCrystCrystalParSet or ObjCrystMoleculeParSet that adapts a structure + object (from diffpy or pyobjcryst). The passed ParameterSet will be + managed by this generator. + + Attributes + ---------- + parset + A SrRealParSet that holds the structural information. + This can be used to share the phase between multiple + BasePDFGenerators, and have the changes in one reflect in + another. + periodic + The structure should be treated as periodic (default True). + Note that some structures do not support periodicity, in + which case this will be ignored. + """ + # Store the ParameterSet for easy access + self._phase = parset + self.stru = self._phase.stru + + # Put this ParameterSet in the ProfileGenerator. + self.addParameterSet(parset) + + # Set periodicity + self._phase.useSymmetry(periodic) + return + + def _prepare(self, r): + """Prepare the calculator when a new r-value is passed.""" + self._lastr = r.copy() + lo, hi = r.min(), r.max() + ndiv = max(len(r) - 1, 1) + self._calc.rstep = (hi - lo) / ndiv + self._calc.rmin = lo + self._calc.rmax = hi + 0.5 * self._calc.rstep + return + + def _validate(self): + """Validate my state. + + This validates that the phase is not None. This performs + ProfileGenerator validations. + + Raises SrFitError if validation fails. + """ + if self._calc is None: + raise SrFitError("_calc is None") + if self._phase is None: + raise SrFitError("_phase is None") + ProfileGenerator._validate(self) + return + + def __call__(self, r): + """Calculate the PDF. + + This ProfileGenerator will be used in a fit equation that will + be optimized to fit some data. By the time this function is + evaluated, the crystal has been updated by the optimizer via the + ObjCrystParSet created in setCrystal. Thus, we need only call + pdf with the internal structure object. + """ + if not numpy.array_equal(r, self._lastr): + self._prepare(r) + + rcalc, y = self._calc(self._phase._getSrRealStructure()) + + if numpy.isnan(y).any(): + y = numpy.zeros_like(r) + else: + y = numpy.interp(r, rcalc, y) + return y + + +# End class BasePDFGenerator diff --git a/src/diffpy/cmipdf/characteristicfunctions.py b/src/diffpy/cmipdf/characteristicfunctions.py new file mode 100644 index 0000000..5d2bf15 --- /dev/null +++ b/src/diffpy/cmipdf/characteristicfunctions.py @@ -0,0 +1,479 @@ +#!/usr/bin/env python +############################################################################## +# +# diffpy.srfit by DANSE Diffraction group +# Simon J. L. Billinge +# (c) 2010 The Trustees of Columbia University +# in the City of New York. All rights reserved. +# +# File coded by: Chris Farrow +# +# See AUTHORS.txt for a list of people who contributed. +# See LICENSE_DANSE.txt for license information. +# +############################################################################## +"""Form factors (characteristic functions) used in PDF nanoshape fitting. + +These are used to calculate the attenuation of the PDF due to a finite +size. For a crystal-like nanoparticle, one can calculate the PDF via +Gnano(r) = f(r) Gcryst(r), where f(r) is the nanoparticle characteristic +function and Gcryst(f) is the crystal PDF. + +These functions are meant to be imported and added to a FitContribution +using the 'registerFunction' method of that class. +""" + +__all__ = [ + "sphericalCF", + "spheroidalCF", + "spheroidalCF2", + "lognormalSphericalCF", + "sheetCF", + "shellCF", + "shellCF2", + "SASCF", +] + +import numpy +from numpy import arctan as atan +from numpy import arctanh as atanh +from numpy import ceil, exp, log, log2, pi, sign, sqrt +from numpy.fft import fftfreq, ifft +from scipy.special import erf + +from diffpy.srfit.fitbase.calculator import Calculator + + +def sphericalCF(r, psize): + """Spherical nanoparticle characteristic function. + + Attributes + ---------- + r + distance of interaction + psize + The particle diameter + + + From Kodama et al., Acta Cryst. A, 62, 444-453 + (converted from radius to diameter) + """ + f = numpy.zeros(numpy.shape(r), dtype=float) + if psize > 0: + x = numpy.array(r, dtype=float) / psize + inside = x < 1.0 + xin = x[inside] + f[inside] = 1.0 - 1.5 * xin + 0.5 * xin * xin * xin + return f + + +def spheroidalCF(r, erad, prad): + """Spheroidal characteristic function specified using radii. + + Spheroid with radii (erad, erad, prad) + + Attributes + ---------- + prad + polar radius + erad + equatorial radius + + + erad < prad equates to a prolate spheroid + erad > prad equates to a oblate spheroid + erad == prad is a sphere + """ + psize = 2.0 * erad + pelpt = 1.0 * prad / erad + return spheroidalCF2(r, psize, pelpt) + + +def spheroidalCF2(r, psize, axrat): + """Spheroidal nanoparticle characteristic function. + + Form factor for ellipsoid with radii (psize/2, psize/2, axrat*psize/2) + + Attributes + ---------- + r + distance of interaction + psize + The equatorial diameter + axrat + The ratio of axis lengths + + + From Lei et al., Phys. Rev. B, 80, 024118 (2009) + """ + pelpt = 1.0 * axrat + + if psize <= 0 or pelpt <= 0: + return numpy.zeros_like(r) + + # to simplify the equations + v = pelpt + d = 1.0 * psize + d2 = d * d + v2 = v * v + + if v == 1: + return sphericalCF(r, psize) + + rx = r + if v < 1: + + r = rx[rx <= v * psize] + r2 = r * r + f1 = ( + 1 + - 3 * r / (4 * d * v) * (1 - r2 / (4 * d2) * (1 + 2.0 / (3 * v2))) + - 3 + * r + / (4 * d) + * (1 - r2 / (4 * d2)) + * v + / sqrt(1 - v2) + * atanh(sqrt(1 - v2)) + ) + + r = rx[numpy.logical_and(rx > v * psize, rx <= psize)] + r2 = r * r + f2 = ( + ( + 3 * d / (8 * r) * (1 + r2 / (2 * d2)) * sqrt(1 - r2 / d2) + - 3 + * r + / (4 * d) + * (1 - r2 / (4 * d2)) + * atanh(sqrt(1 - r2 / d2)) + ) + * v + / sqrt(1 - v2) + ) + + r = rx[rx > psize] + f3 = numpy.zeros_like(r) + + f = numpy.concatenate((f1, f2, f3)) + + elif v > 1: + + r = rx[rx <= psize] + r2 = r * r + f1 = ( + 1 + - 3 * r / (4 * d * v) * (1 - r2 / (4 * d2) * (1 + 2.0 / (3 * v2))) + - 3 + * r + / (4 * d) + * (1 - r2 / (4 * d2)) + * v + / sqrt(v2 - 1) + * atan(sqrt(v2 - 1)) + ) + + r = rx[numpy.logical_and(rx > psize, rx <= v * psize)] + r2 = r * r + f2 = ( + 1 + - 3 * r / (4 * d * v) * (1 - r2 / (4 * d2) * (1 + 2.0 / (3 * v2))) + - 3.0 + / 8 + * (1 + r2 / (2 * d2)) + * sqrt(1 - d2 / r2) + * v + / sqrt(v2 - 1) + - 3 + * r + / (4 * d) + * (1 - r2 / (4 * d2)) + * v + / sqrt(v2 - 1) + * (atan(sqrt(v2 - 1)) - atan(sqrt(r2 / d2 - 1))) + ) + + r = rx[rx > v * psize] + f3 = numpy.zeros_like(r) + + f = numpy.concatenate((f1, f2, f3)) + + return f + + +def lognormalSphericalCF(r, psize, psig): + """Spherical nanoparticle characteristic function with lognormal size + distribution. + + Attributes + ---------- + r + distance of interaction + psize + The mean particle diameter + psig + The log-normal width of the particle diameter + + + Here, r is the independent variable, mu is the mean of the distribution + (not of the particle size), and s is the width of the distribution. This is + the characteristic function for the lognormal distribution of particle + diameter: + + F(r, mu, s) = 0.5*Erfc((-mu-3*s^2+Log(r))/(sqrt(2)*s)) + + 0.25*r^3*Erfc((-mu+Log(r))/(sqrt(2)*s))*exp(-3*mu-4.5*s^2) + - 0.75*r*Erfc((-mu-2*s^2+Log(r))/(sqrt(2)*s))*exp(-mu-2.5*s^2) + + The expectation value of the distribution gives the average particle + diameter, psize. The variance of the distribution gives psig^2. mu and s + can be expressed in terms of these as: + + s^2 = log((psig/psize)^2 + 1) + mu = log(psize) - s^2/2 + + Source unknown + """ + if psize <= 0: + return numpy.zeros_like(r) + if psig <= 0: + return sphericalCF(r, psize) + + sqrt2 = sqrt(2.0) + s = sqrt(log(psig * psig / (1.0 * psize * psize) + 1)) + mu = log(psize) - s * s / 2 + if mu < 0: + return numpy.zeros_like(r) + + return ( + 0.5 * erfc((-mu - 3 * s * s + log(r)) / (sqrt2 * s)) + + 0.25 + * r + * r + * r + * erfc((-mu + log(r)) / (sqrt2 * s)) + * exp(-3 * mu - 4.5 * s * s) + - 0.75 + * r + * erfc((-mu - 2 * s * s + log(r)) / (sqrt2 * s)) + * exp(-mu - 2.5 * s * s) + ) + + +def sheetCF(r, sthick): + """Nanosheet characteristic function. + + Attributes + ---------- + r + distance of interaction + sthick + Thickness of nanosheet + + + From Kodama et al., Acta Cryst. A, 62, 444-453 + """ + # handle zero or negative sthick. make it work for scalars and arrays. + if sthick <= 0: + return 0 * sthick + # process scalar r + if numpy.isscalar(r): + rv = 1 - 0.5 * r / sthick if r < sthick else 0.5 * sthick / r + return rv + # handle array-type r + ra = numpy.asarray(r) + lo = ra < sthick + hi = ~lo + f = numpy.empty_like(ra, dtype=float) + f[lo] = 1 - 0.5 * ra[lo] / sthick + f[hi] = 0.5 * sthick / ra[hi] + return f + + +def shellCF(r, radius, thickness): + """Spherical shell characteristic function. + + Attributes + ---------- + radius + Inner radius + thickness + Thickness of shell + + + outer radius = radius + thickness + + From Lei et al., Phys. Rev. B, 80, 024118 (2009) + """ + d = 1.0 * thickness + a = 1.0 * radius + d / 2.0 + return shellCF2(r, a, d) + + +def shellCF2(r, a, delta): + """Spherical shell characteristic function. + + Attributes + ---------- + a + Central radius + delta + Thickness of shell + + outer radius = a + thickness/2 + + + From Lei et al., Phys. Rev. B, 80, 024118 (2009) + """ + a = 1.0 * a + d = 1.0 * delta + a2 = a**2 + d2 = d**2 + dmr = d - r + dmr2 = dmr**2 + + f = ( + r + * ( + 16 * a * a2 + + 12 * a * d * dmr + + 36 * a2 * (2 * d - r) + + 3 * dmr2 * (2 * d + r) + ) + + 2 * dmr2 * (r * (2 * d + r) - 12 * a2) * sign(dmr) + - 2 * (2 * a - r) ** 2 * (r * (4 * a + r) - 3 * d2) * sign(2 * a - r) + + r * (4 * a - 2 * d + r) * (2 * a - d - r) ** 2 * sign(2 * a - d - r) + ) + + f[r > 2 * a + d] = 0 + + den = 8.0 * r * d * (12 * a2 + d2) + zmask = den == 0.0 + vmask = ~zmask + f[vmask] /= den[vmask] + f[zmask] = 1 + return f + + +class SASCF(Calculator): + """Calculator class for characteristic functions from sas-models. + + This class wraps a sas.models.BaseModel to calculate I(Q) related to + nanoparticle shape. This I(Q) is inverted to f(r) according to: + f(r) = 1 / (4 pi r) * SINFT(I(Q)), + where "SINFT" represents the sine Fourier transform. + + Attributes + ---------- + _model + BaseModel object this adapts. + Managed Parameters + These depend on the parameters of the BaseModel object held by _model. + They are created from the 'params' attribute of the BaseModel. If a + dispersion is set for the BaseModel, the dispersion "width" will be + accessible under "_width", where is the name a + parameter adjusted by dispersion. + """ + + def __init__(self, name, model): + """Initialize the generator. + + Attributes + ---------- + name + A name for the SASCF + model + SASModel object this adapts. + """ + Calculator.__init__(self, name) + + self._model = model + + from diffpy.srfit.sas.sasparameter import SASParameter + + # Wrap normal parameters + for parname in model.params: + par = SASParameter(parname, model) + self.addParameter(par) + + # Wrap dispersion parameters + for parname in model.dispersion: + name = parname + "_width" + parname += ".width" + par = SASParameter(name, model, parname) + self.addParameter(par) + + return + + def __call__(self, r): + """Calculate the characteristic function from the transform of the + BaseModel.""" + + # Determine q-values. + # We want very fine r-spacing so we can properly normalize f(r). This + # equates to having a large qmax so that the Fourier transform is + # finely spaced. We also want the calculation to be fast, so we pick + # qmax such that the number of q-points is a power of 2. This allows us + # to use the fft. + # + # The initial dr is somewhat arbitrary, but using dr = 0.01 allows for + # the f(r) calculated from a particle of diameter 50, over r = + # arange(1, 60, 0.1) to agree with the sphericalCF with Rw < 1e-4%. + # + # We also have to make a q-spacing small enough to compute out to at + # least the size of the signal. + raise NotImplementedError( + "As of release 3.2.0, SAS characteristic functions are not working" + + " but we hope to have them working again in a future release." + ) + + dr = min(0.01, r[1] - r[0]) + ed = 2 * self._model.calculate_ER() + + # Check for nans. If we find any, then return zeros. + if numpy.isnan(ed).any(): + y = numpy.zeros_like(r) + return y + + rmax = max(ed, 2 * r[-1]) + dq = pi / rmax + qmax = pi / dr + numpoints = int(2 ** (ceil(log2(qmax / dq)))) + qmax = dq * numpoints + + # Calculate F(q) = q * I(q) from model + q = fftfreq(int(qmax / dq)) * qmax + fq = q * self._model.evalDistribution(q) + + # Calculate g(r) and the effective r-points + rp = fftfreq(numpoints) * 2 * pi / dq + # Note sine transform = imaginary part of ifft + gr = ifft(fq).imag + + # Calculate full-fr for normalization + assert rp[0] == 0.0 + frp = numpy.zeros_like(gr) + frp[1:] = gr[1:] / rp[1:] + + # Inerpolate onto requested grid, do not use data after jump in rp + assert numpoints % 2 == 0 + nhalf = numpoints / 2 + fr = numpy.interp(r, rp[:nhalf], gr[:nhalf]) + vmask = r != 0 + fr[vmask] /= r[vmask] + + # Normalize. We approximate fr[0] by using the fact that f(r) is linear + # at low r. By definition, fr[0] should equal 1. + fr0 = 2 * frp[2] - frp[1] + fr /= fr0 + + # Fix potential divide-by-zero issue, fr is 1 at r == 0 + fr[~vmask] = 1 + + return fr + + +def erfc(x): + return 1.0 - erf(x) + + +# End of file diff --git a/src/diffpy/cmipdf/cmipdf_app.py b/src/diffpy/cmipdf/cmipdf_app.py new file mode 100644 index 0000000..992bb05 --- /dev/null +++ b/src/diffpy/cmipdf/cmipdf_app.py @@ -0,0 +1,33 @@ +import argparse + +from diffpy.cmipdf.version import __version__ # noqa + + +def main(): + parser = argparse.ArgumentParser( + prog="diffpy.cmipdf", + description=( + "Python package for doing science.\n\n" + "For more information, visit: " + "https://github.com/diffpy/diffpy.cmipdf/" + ), + formatter_class=argparse.RawDescriptionHelpFormatter, + ) + + parser.add_argument( + "--version", + action="store_true", + help="Show the program's version number and exit", + ) + + args = parser.parse_args() + + if args.version: + print(f"diffpy.cmipdf {__version__}") + else: + # Default behavior when no arguments are given + parser.print_help() + + +if __name__ == "__main__": + main() diff --git a/src/diffpy/cmipdf/debyepdfgenerator.py b/src/diffpy/cmipdf/debyepdfgenerator.py new file mode 100644 index 0000000..8b35977 --- /dev/null +++ b/src/diffpy/cmipdf/debyepdfgenerator.py @@ -0,0 +1,144 @@ +#!/usr/bin/env python +############################################################################## +# +# diffpy.srfit by DANSE Diffraction group +# Simon J. L. Billinge +# (c) 2008 The Trustees of Columbia University +# in the City of New York. All rights reserved. +# +# File coded by: Chris Farrow +# +# See AUTHORS.txt for a list of people who contributed. +# See LICENSE_DANSE.txt for license information. +# +############################################################################## +"""PDF profile generator using the Debye equation. + +The DebyePDFGenerator class can take a diffpy.structure, +pyobjcryst.crystal.Crystal or pyobjcryst.molecule.Molecule object and +calculate the PDF from it. This generator is especially appropriate for +isolated scatterers, such as nanoparticles and molecules. +""" + +__all__ = ["DebyePDFGenerator"] + +from diffpy.srfit.pdf.basepdfgenerator import BasePDFGenerator + + +class DebyePDFGenerator(BasePDFGenerator): + """A class for calculating the PDF from an isolated scatterer. + + This works with diffpy.structure.Structure, pyobjcryst.crystal.Crystal and + pyobjcryst.molecule.Molecule instances. Note that the managed Parameters + are not created until the structure is added. + + Attributes + ---------- + _calc + DebyePDFCalculator instance for calculating the PDF + _phase + The structure ParameterSets used to calculate the profile. + stru + The structure objected adapted by _phase. + _lastr + The last value of r over which the PDF was calculated. This is + used to configure the calculator when r changes. + + Managed Parameters + ------------------ + scale + Scale factor + delta1 + Linear peak broadening term + delta2 + Quadratic peak broadening term + qbroad + Resolution peak broadening term + qdamp + Resolution peak dampening term + + Managed ParameterSets + The structure ParameterSet (SrRealStructure instance) used to calculate + the profile is named by the user. + + Usable Metadata + --------------- + stype + The scattering type "X" for x-ray, "N" for neutron (see + 'setScatteringType'). + qmax + The maximum scattering vector used to generate the PDF (see + setQmax). + qmin + The minimum scattering vector used to generate the PDF (see + setQmin). + scale + See Managed Parameters. + delta1 + See Managed Parameters. + delta2 + See Managed Parameters. + qbroad + See Managed Parameters. + qdamp + See Managed Parameters. + """ + + def setStructure(self, stru, name="phase", periodic=False): + """Set the structure that will be used to calculate the PDF. + + This creates a DiffpyStructureParSet, ObjCrystCrystalParSet or + ObjCrystMoleculeParSet that adapts stru to a ParameterSet interface. + See those classes (located in diffpy.srfit.structure) for how they are + used. The resulting ParameterSet will be managed by this generator. + + Attributes + ---------- + stru + diffpy.structure.Structure, pyobjcryst.crystal.Crystal or + pyobjcryst.molecule.Molecule instance. Default None. + name + A name to give to the managed ParameterSet that adapts stru + (default "phase"). + periodic + The structure should be treated as periodic (default + False). Note that some structures do not support + periodicity, in which case this will have no effect on the + PDF calculation. + """ + return BasePDFGenerator.setStructure(self, stru, name, periodic) + + def setPhase(self, parset, periodic=False): + """Set the phase that will be used to calculate the PDF. + + Set the phase directly with a DiffpyStructureParSet, + ObjCrystCrystalParSet or ObjCrystMoleculeParSet that adapts a structure + object (from diffpy or pyobjcryst). The passed ParameterSet will be + managed by this generator. + + Attributes + ---------- + parset + A SrRealParSet that holds the structural information. + This can be used to share the phase between multiple + BasePDFGenerators, and have the changes in one reflect in + another. + periodic + The structure should be treated as periodic (default True). + Note that some structures do not support periodicity, in + which case this will be ignored. + """ + return BasePDFGenerator.setPhase(self, parset, periodic) + + def __init__(self, name="pdf"): + """Initialize the generator.""" + from diffpy.srreal.pdfcalculator import DebyePDFCalculator + + BasePDFGenerator.__init__(self, name) + self._setCalculator(DebyePDFCalculator()) + return + + +# End class DebyePDFGenerator + +# End of file diff --git a/src/diffpy/cmipdf/functions.py b/src/diffpy/cmipdf/functions.py new file mode 100644 index 0000000..e7e2c8e --- /dev/null +++ b/src/diffpy/cmipdf/functions.py @@ -0,0 +1,31 @@ +import numpy as np + + +def dot_product(a, b): + """Compute the dot product of two vectors of any size. + + Ensure that the inputs, a and b, are of the same size. + The supported types are "array_like" objects, which can + be converted to a NumPy array. Examples include lists and tuples. + + Parameters + ---------- + a : array_like + The first input vector. + b : array_like + The second input vector. + + Returns + ------- + float + The dot product of the two vectors. + + Examples + -------- + Compute the dot product of two lists: + >>> a = [1, 2, 3] + >>> b = [4, 5, 6] + >>> dot_product(a, b) + 32.0 + """ + return float(np.dot(a, b)) diff --git a/src/diffpy/cmipdf/pdfcontribution.py b/src/diffpy/cmipdf/pdfcontribution.py new file mode 100644 index 0000000..68bdac8 --- /dev/null +++ b/src/diffpy/cmipdf/pdfcontribution.py @@ -0,0 +1,352 @@ +#!/usr/bin/env python +############################################################################## +# +# diffpy.srfit by DANSE Diffraction group +# Simon J. L. Billinge +# (c) 2010 The Trustees of Columbia University +# in the City of New York. All rights reserved. +# +# File coded by: Chris Farrow +# +# See AUTHORS.txt for a list of people who contributed. +# See LICENSE_DANSE.txt for license information. +# +############################################################################## +"""PDFContribution class. + +This is a custom FitContribution that simplifies the creation of PDF +fits. +""" + +__all__ = ["PDFContribution"] + +from diffpy.srfit.fitbase import FitContribution, Profile + + +class PDFContribution(FitContribution): + """PDFContribution class. + + PDFContribution is a FitContribution that is customized for PDF fits. Data + and phases can be added directly to the PDFContribution. Setup of + constraints and restraints requires direct interaction with the generator + attributes (see setPhase). + + Attributes + ---------- + name + A name for this FitContribution. + profile + A Profile that holds the measured (and calculated) + signal. + _meta + Metadata dictionary. This is specific to this object, + and not shared with the profile. This is used to record + configuration options, like qmax. + _calculators + A managed dictionary of Calculators, indexed by name. + _constraints + A set of constrained Parameters. Constraints can be + added using the 'constrain' methods. + _generators + A managed dictionary of ProfileGenerators. + _parameters + A managed OrderedDict of parameters. + _restraints + A set of Restraints. Restraints can be added using the + 'restrain' or 'confine' methods. + _parsets + A managed dictionary of ParameterSets. + _eqfactory + A diffpy.srfit.equation.builder.EquationFactory + instance that is used to create constraints and + restraints from string + _eq + The FitContribution equation that will be optimized. + _reseq + The residual equation. + _xname + Name of the x-variable + _yname + Name of the y-variable + _dyname + Name of the dy-variable + + Managed Parameters + ------------------ + scale + Scale factor + qbroad + Resolution peak broadening term + qdamp + Resolution peak dampening term + """ + + def __init__(self, name): + """Create the PDFContribution. + + Attributes + ---------- + name + The name of the contribution. + """ + FitContribution.__init__(self, name) + self._meta = {} + # Add the profile + profile = Profile() + self.setProfile(profile, xname="r") + + # Need a parameter for the overall scale, in the case that this is a + # multi-phase fit. + self.newParameter("scale", 1.0) + # Profile-related parameters that will be shared between the generators + self.newParameter("qdamp", 0) + self.newParameter("qbroad", 0) + return + + # Data methods + + def loadData(self, data): + """Load the data in various formats. + + This uses the PDFParser to load the data and then passes it to the + built-in profile with loadParsedData. + + Attributes + ---------- + data + An open file-like object, name of a file that contains data + or a string containing the data. + """ + # Get the data into a string + from diffpy.srfit.util.inpututils import inputToString + + datstr = inputToString(data) + + # Load data with a PDFParser + from diffpy.srfit.pdf.pdfparser import PDFParser + + parser = PDFParser() + parser.parseString(datstr) + + # Pass it to the profile + self.profile.loadParsedData(parser) + return + + def setCalculationRange(self, xmin=None, xmax=None, dx=None): + """Set epsilon-inclusive calculation range. + + Adhere to the observed ``xobs`` points when ``dx`` is the same + as in the data. ``xmin`` and ``xmax`` are clipped at the bounds + of the observed data. + + Parameters + ---------- + + xmin : float or "obs", optional + The minimum value of the independent variable. Keep the + current minimum when not specified. If specified as "obs" + reset to the minimum observed value. + xmax : float or "obs", optional + The maximum value of the independent variable. Keep the + current maximum when not specified. If specified as "obs" + reset to the maximum observed value. + dx : float or "obs", optional + The sample spacing in the independent variable. When different + from the data, resample the ``x`` as anchored at ``xmin``. + + Note that xmin is always inclusive (unless clipped). xmax is inclusive + if it is within the bounds of the observed data. + + Raises + ------ + AttributeError + If there is no observed data. + ValueError + When xmin > xmax or if dx <= 0. Also if dx > xmax - xmin. + """ + return self.profile.setCalculationRange(xmin, xmax, dx) + + def savetxt(self, fname, **kwargs): + """Call numpy.savetxt with x, ycalc, y, dy. + + This calls on the built-in Profile. + + Arguments are passed to numpy.savetxt. + """ + return self.profile.savetxt(fname, **kwargs) + + # Phase methods + + def addStructure(self, name, stru, periodic=True): + """Add a phase that goes into the PDF calculation. + + Attributes + ---------- + name + A name to give the generator that will manage the PDF + calculation from the passed structure. The adapted + structure will be accessible via the name "phase" as an + attribute of the generator, e.g. + contribution.name.phase, where 'contribution' is this + contribution and 'name' is passed name. + (default), then the name will be set as "phase". + stru + diffpy.structure.Structure, pyobjcryst.crystal.Crystal or + pyobjcryst.molecule.Molecule instance. Default None. + periodic + The structure should be treated as periodic. If this is + True (default), then a PDFGenerator will be used to + calculate the PDF from the phase. Otherwise, a + DebyePDFGenerator will be used. Note that some structures + do not support periodicity, in which case this may be + ignored. + + + Returns the new phase (ParameterSet appropriate for what was passed in + stru.) + """ + # Based on periodic, create the proper generator. + if periodic: + from diffpy.srfit.pdf.pdfgenerator import PDFGenerator + + gen = PDFGenerator(name) + else: + from diffpy.srfit.pdf.debyepdfgenerator import DebyePDFGenerator + + gen = DebyePDFGenerator(name) + + # Set up the generator + gen.setStructure(stru, "phase", periodic) + self._setupGenerator(gen) + + return gen.phase + + def addPhase(self, name, parset, periodic=True): + """Add a phase that goes into the PDF calculation. + + Attributes + ---------- + name + A name to give the generator that will manage the PDF + calculation from the passed parameter phase. The parset + will be accessible via the name "phase" as an attribute + of the generator, e.g., contribution.name.phase, where + 'contribution' is this contribution and 'name' is passed + name. + parset + A SrRealParSet that holds the structural information. + This can be used to share the phase between multiple + BasePDFGenerators, and have the changes in one reflect in + another. + periodic + The structure should be treated as periodic. If this is + True (default), then a PDFGenerator will be used to + calculate the PDF from the phase. Otherwise, a + DebyePDFGenerator will be used. Note that some structures + do not support periodicity, in which case this may be + ignored. + + + Returns the new phase (ParameterSet appropriate for what was passed in + stru.) + """ + # Based on periodic, create the proper generator. + if periodic: + from diffpy.srfit.pdf.pdfgenerator import PDFGenerator + + gen = PDFGenerator(name) + else: + from diffpy.srfit.pdf.debyepdfgenerator import DebyePDFGenerator + + gen = DebyePDFGenerator(name) + + # Set up the generator + gen.setPhase(parset, periodic) + self._setupGenerator(gen) + + return gen.phase + + def _setupGenerator(self, gen): + """Setup a generator. + + The generator must already have a managed SrRealParSet, added + with setStructure or setPhase. + """ + # Add the generator to this FitContribution + self.addProfileGenerator(gen) + + # Set the proper equation for the fit, depending on the number of + # phases we have. + gnames = self._generators.keys() + eqstr = " + ".join(gnames) + eqstr = "scale * (%s)" % eqstr + self.setEquation(eqstr) + + # Update with our metadata + gen.meta.update(self._meta) + gen.processMetaData() + + # Constrain the shared parameters + self.constrain(gen.qdamp, self.qdamp) + self.constrain(gen.qbroad, self.qbroad) + return + + # Calculation setup methods + + def _getMetaValue(self, kwd): + """Get metadata according to object hierarchy.""" + # Check self, then generators then profile + if kwd in self._meta: + return self._meta[kwd] + for gen in self._generators.values(): + if kwd in gen.meta: + return gen.meta[kwd] + val = self.profile.meta.get(kwd) + return val + + def setScatteringType(self, type="X"): + """Set the scattering type. + + Attributes + ---------- + type + "X" for x-ray or "N" for neutron + + Raises ValueError if type is not "X" or "N" + """ + self._meta["stype"] = type + for gen in self._generators.values(): + gen.setScatteringType(type) + return + + def getScatteringType(self): + """Get the scattering type. + + See 'setScatteringType'. + """ + return self._getMetaValue("stype") + + def setQmax(self, qmax): + """Set the qmax value.""" + self._meta["qmax"] = qmax + for gen in self._generators.values(): + gen.setQmax(qmax) + return + + def getQmax(self): + """Get the qmax value.""" + return self._getMetaValue("qmax") + + def setQmin(self, qmin): + """Set the qmin value.""" + self._meta["qmin"] = qmin + for gen in self._generators.values(): + gen.setQmin(qmin) + return + + def getQmin(self): + """Get the qmin value.""" + return self._getMetaValue("qmin") + + +# End of file diff --git a/src/diffpy/cmipdf/pdfgenerator.py b/src/diffpy/cmipdf/pdfgenerator.py new file mode 100644 index 0000000..3f30cb0 --- /dev/null +++ b/src/diffpy/cmipdf/pdfgenerator.py @@ -0,0 +1,95 @@ +#!/usr/bin/env python +############################################################################## +# +# diffpy.srfit by DANSE Diffraction group +# Simon J. L. Billinge +# (c) 2008 The Trustees of Columbia University +# in the City of New York. All rights reserved. +# +# File coded by: Chris Farrow +# +# See AUTHORS.txt for a list of people who contributed. +# See LICENSE_DANSE.txt for license information. +# +############################################################################## +"""PDF profile generator. + +The PDFGenerator class can take a diffpy.structure, +pyobjcryst.crystal.Crystal or pyobjcryst.molecule.Molecule object and +calculate the crystal PDF from it. The passed structure object is +wrapped in a StructureParameter set, which makes its attributes +refinable. See the class definition for more details and the examples +for its use. +""" + +__all__ = ["PDFGenerator"] + +from diffpy.srfit.pdf.basepdfgenerator import BasePDFGenerator + + +class PDFGenerator(BasePDFGenerator): + """A class for calculating the PDF from a single crystal structure. + + This works with diffpy.structure.Structure, pyobjcryst.crystal.Crystal and + pyobjcryst.molecule.Molecule instances. Note that the managed Parameters + are not created until the structure is added. + + Attributes + ---------- + _calc + PDFCalculator instance for calculating the PDF + _phase + The structure ParameterSet used to calculate the profile. + _lastr + The last value of r over which the PDF was calculated. This is + used to configure the calculator when r changes. + + Managed Parameters + ------------------ + scale + Scale factor + delta1 + Linear peak broadening term + delta2 + Quadratic peak broadening term + qbroad + Resolution peak broadening term + qdamp + Resolution peak dampening term + Managed ParameterSets + The structure ParameterSet (SrRealStructure instance) used to + calculate the profile is named by the user. + + Usable Metadata + --------------- + stype + The scattering type "X" for x-ray, "N" for neutron (see + 'setScatteringType'). + qmax + The maximum scattering vector used to generate the PDF (see + setQmax). + qmin + The minimum scattering vector used to generate the PDF (see + setQmin). + scale + See Managed Parameters. + delta1 + See Managed Parameters. + delta2 + See Managed Parameters. + qbroad + See Managed Parameters. + qdamp + See Managed Parameters. + """ + + def __init__(self, name="pdf"): + """Initialize the generator.""" + from diffpy.srreal.pdfcalculator import PDFCalculator + + BasePDFGenerator.__init__(self, name) + self._setCalculator(PDFCalculator()) + return + + +# End class PDFGenerator diff --git a/src/diffpy/cmipdf/pdfparser.py b/src/diffpy/cmipdf/pdfparser.py new file mode 100644 index 0000000..445835f --- /dev/null +++ b/src/diffpy/cmipdf/pdfparser.py @@ -0,0 +1,258 @@ +#!/usr/bin/env python +############################################################################## +# +# diffpy.srfit by DANSE Diffraction group +# Simon J. L. Billinge +# (c) 2008 The Trustees of Columbia University +# in the City of New York. All rights reserved. +# +# File coded by: Chris Farrow +# +# See AUTHORS.txt for a list of people who contributed. +# See LICENSE_DANSE.txt for license information. +# +############################################################################## +"""This module contains parsers for PDF data. + +PDFParser is suitable for parsing data generated from PDFGetN and +PDFGetX. + +See the class documentation for more information. +""" + +__all__ = ["PDFParser"] + +import re + +import numpy + +from diffpy.srfit.exceptions import ParseError +from diffpy.srfit.fitbase.profileparser import ProfileParser + + +class PDFParser(ProfileParser): + """Class for holding a diffraction pattern. + + Attributes + + Attributes + ---------- + _format + Name of the data format that this parses (string, default + ""). The format string is a unique identifier for the data + format handled by the parser. + _banks + The data from each bank. Each bank contains a + (x, y, dx, dy) tuple: + x + A numpy array containing the independent + variable read from the file. + y + A numpy array containing the profile + from the file. + dx + A numpy array containing the uncertainty in x + read from the file. This is 0 if the + uncertainty cannot be read. + dy + A numpy array containing the uncertainty read + from the file. This is 0 if the uncertainty + cannot be read. + _x + Independent variable from the chosen bank + _y + Profile from the chosen bank + _dx + Uncertainty in independent variable from the chosen bank + _dy + Uncertainty in profile from the chosen bank + _meta + A dictionary containing metadata read from the file. + + General Metadata + + Attributes + ---------- + filename + The name of the file from which data was parsed. This key + will not exist if data was not read from file. + nbanks + The number of banks parsed. + bank + The chosen bank number. + + Metadata + ---------- + stype + The scattering type ("X", "N") + qmin + Minimum scattering vector (float) + qmax + Maximum scattering vector (float) + qdamp + Resolution damping factor (float) + qbroad + Resolution broadening factor (float) + spdiameter + Nanoparticle diameter (float) + scale + Data scale (float) + temperature + Temperature (float) + doping + Doping (float) + + + These may appear in the metadata dictionary. + """ + + _format = "PDF" + + def parseString(self, patstring): + """Parse a string and set the _x, _y, _dx, _dy and _meta variables. + + When _dx or _dy cannot be obtained in the data format it is set to 0. + + This wipes out the currently loaded data and selected bank number. + + Parameters + ---------- + patstring + A string containing the pattern + + Raises ParseError if the string cannot be parsed + """ + # useful regex patterns: + rx = {"f": r"[-+]?(\d+(\.\d*)?|\d*\.\d+)([eE][-+]?\d+)?"} + # find where does the data start + res = re.search(r"^#+ start data\s*(?:#.*\s+)*", patstring, re.M) + # start_data is position where the first data line starts + if res: + start_data = res.end() + else: + # find line that starts with a floating point number + regexp = r"^\s*%(f)s" % rx + res = re.search(regexp, patstring, re.M) + if res: + start_data = res.start() + else: + start_data = 0 + header = patstring[:start_data] + databody = patstring[start_data:].strip() + + # find where the metadata starts + metadata = "" + res = re.search(r"^#+\ +metadata\b\n", header, re.M) + if res: + metadata = header[res.end() :] + header = header[: res.start()] + + # parse header + meta = self._meta + # stype + if re.search("(x-?ray|PDFgetX)", header, re.I): + meta["stype"] = "X" + elif re.search("(neutron|PDFgetN)", header, re.I): + meta["stype"] = "N" + # qmin + regexp = r"\bqmin *= *(%(f)s)\b" % rx + res = re.search(regexp, header, re.I) + if res: + meta["qmin"] = float(res.groups()[0]) + # qmax + regexp = r"\bqmax *= *(%(f)s)\b" % rx + res = re.search(regexp, header, re.I) + if res: + meta["qmax"] = float(res.groups()[0]) + # qdamp + regexp = r"\b(?:qdamp|qsig) *= *(%(f)s)\b" % rx + res = re.search(regexp, header, re.I) + if res: + meta["qdamp"] = float(res.groups()[0]) + # qbroad + regexp = r"\b(?:qbroad|qalp) *= *(%(f)s)\b" % rx + res = re.search(regexp, header, re.I) + if res: + meta["qbroad"] = float(res.groups()[0]) + # spdiameter + regexp = r"\bspdiameter *= *(%(f)s)\b" % rx + res = re.search(regexp, header, re.I) + if res: + meta["spdiameter"] = float(res.groups()[0]) + # dscale + regexp = r"\bdscale *= *(%(f)s)\b" % rx + res = re.search(regexp, header, re.I) + if res: + meta["scale"] = float(res.groups()[0]) + # temperature + regexp = r"\b(?:temp|temperature|T)\ *=\ *(%(f)s)\b" % rx + res = re.search(regexp, header) + if res: + meta["temperature"] = float(res.groups()[0]) + # doping + regexp = r"\b(?:x|doping)\ *=\ *(%(f)s)\b" % rx + res = re.search(regexp, header) + if res: + meta["doping"] = float(res.groups()[0]) + + # parsing general metadata + if metadata: + regexp = r"\b(\w+)\ *=\ *(%(f)s)\b" % rx + while True: + res = re.search(regexp, metadata, re.M) + if res: + meta[res.groups()[0]] = float(res.groups()[1]) + metadata = metadata[res.end() :] + else: + break + + # read actual data - robs, Gobs, drobs, dGobs + inf_or_nan = re.compile("(?i)^[+-]?(NaN|Inf)\\b") + has_drobs = True + has_dGobs = True + # raise ParseError if something goes wrong + robs = [] + Gobs = [] + drobs = [] + dGobs = [] + try: + for line in databody.split("\n"): + v = line.split() + # there should be at least 2 value in the line + robs.append(float(v[0])) + Gobs.append(float(v[1])) + # drobs is valid if all values are defined and positive + has_drobs = ( + has_drobs and len(v) > 2 and not inf_or_nan.match(v[2]) + ) + if has_drobs: + v2 = float(v[2]) + has_drobs = v2 > 0.0 + drobs.append(v2) + # dGobs is valid if all values are defined and positive + has_dGobs = ( + has_dGobs and len(v) > 3 and not inf_or_nan.match(v[3]) + ) + if has_dGobs: + v3 = float(v[3]) + has_dGobs = v3 > 0.0 + dGobs.append(v3) + except (ValueError, IndexError) as err: + raise ParseError(err) + if has_drobs: + drobs = numpy.asarray(drobs) + else: + drobs = None + if has_dGobs: + dGobs = numpy.asarray(dGobs) + else: + dGobs = None + + robs = numpy.asarray(robs) + Gobs = numpy.asarray(Gobs) + + self._banks.append([robs, Gobs, drobs, dGobs]) + return + + +# End of PDFParser diff --git a/src/diffpy/cmipdf/version.py b/src/diffpy/cmipdf/version.py new file mode 100644 index 0000000..9cbdfcd --- /dev/null +++ b/src/diffpy/cmipdf/version.py @@ -0,0 +1,26 @@ +#!/usr/bin/env python +############################################################################## +# +# (c) 2025 The Trustees of Columbia University in the City of New York. +# All rights reserved. +# +# File coded by: Simon Billinge, Caden Myers, Billinge Group members. +# +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.cmipdf/graphs/contributors # noqa: E501 +# +# See LICENSE.rst for license information. +# +############################################################################## +"""Definition of __version__.""" + +# We do not use the other three variables, but can be added back if needed. +# __all__ = ["__date__", "__git_commit__", "__timestamp__", "__version__"] + +# obtain version information +from importlib.metadata import PackageNotFoundError, version + +try: + __version__ = version("diffpy.cmipdf") +except PackageNotFoundError: + __version__ = "unknown" diff --git a/tests/conftest.py b/tests/conftest.py new file mode 100644 index 0000000..e3b6313 --- /dev/null +++ b/tests/conftest.py @@ -0,0 +1,19 @@ +import json +from pathlib import Path + +import pytest + + +@pytest.fixture +def user_filesystem(tmp_path): + base_dir = Path(tmp_path) + home_dir = base_dir / "home_dir" + home_dir.mkdir(parents=True, exist_ok=True) + cwd_dir = base_dir / "cwd_dir" + cwd_dir.mkdir(parents=True, exist_ok=True) + + home_config_data = {"username": "home_username", "email": "home@email.com"} + with open(home_dir / "diffpyconfig.json", "w") as f: + json.dump(home_config_data, f) + + yield tmp_path diff --git a/tests/test_functions.py b/tests/test_functions.py new file mode 100644 index 0000000..767be58 --- /dev/null +++ b/tests/test_functions.py @@ -0,0 +1,40 @@ +import numpy as np +import pytest + +from diffpy.cmipdf import functions # noqa + + +def test_dot_product_2D_list(): + a = [1, 2] + b = [3, 4] + expected = 11.0 + actual = functions.dot_product(a, b) + assert actual == expected + + +def test_dot_product_3D_list(): + a = [1, 2, 3] + b = [4, 5, 6] + expected = 32.0 + actual = functions.dot_product(a, b) + assert actual == expected + + +@pytest.mark.parametrize( + "a, b, expected", + [ + # Test whether the dot product function works with 2D and 3D vectors + # C1: lists, expect correct float output + ([1, 2], [3, 4], 11.0), + ([1, 2, 3], [4, 5, 6], 32.0), + # C2: tuples, expect correct float output + ((1, 2), (3, 4), 11.0), + ((1, 2, 3), (4, 5, 6), 32.0), + # C3: numpy arrays, expect correct float output + (np.array([1, 2]), np.array([3, 4]), 11.0), + (np.array([1, 2, 3]), np.array([4, 5, 6]), 32.0), + ], +) +def test_dot_product(a, b, expected): + actual = functions.dot_product(a, b) + assert actual == expected diff --git a/tests/test_version.py b/tests/test_version.py new file mode 100644 index 0000000..a7df02f --- /dev/null +++ b/tests/test_version.py @@ -0,0 +1,10 @@ +"""Unit tests for __version__.py.""" + +import diffpy.cmipdf # noqa + + +def test_package_version(): + """Ensure the package version is defined and not set to the initial + placeholder.""" + assert hasattr(diffpy.cmipdf, "__version__") + assert diffpy.cmipdf.__version__ != "0.0.0" From b5877a716ba557ef000959c77db74191f0821738 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Mon, 24 Nov 2025 20:44:35 -0500 Subject: [PATCH 02/14] pdf code from diffpy.srfit --- src/diffpy/cmipdf/__init__.py | 32 ++++++++++++-------------------- 1 file changed, 12 insertions(+), 20 deletions(-) diff --git a/src/diffpy/cmipdf/__init__.py b/src/diffpy/cmipdf/__init__.py index d8456cd..cde4d16 100644 --- a/src/diffpy/cmipdf/__init__.py +++ b/src/diffpy/cmipdf/__init__.py @@ -1,32 +1,24 @@ #!/usr/bin/env python ############################################################################## # -# (c) 2025 Simon Billinge. -# All rights reserved. +# diffpy.srfit by DANSE Diffraction group +# Simon J. L. Billinge +# (c) 2008 The Trustees of Columbia University +# in the City of New York. All rights reserved. # -# File coded by: Caden Myers, Simon Billinge, and members of the Billinge -# group. +# File coded by: Chris Farrow # -# See GitHub contributions for a more detailed list of contributors. -# https://github.com/diffpy/diffpy.cmipdf/graphs/contributors -# -# See LICENSE.rst for license information. +# See AUTHORS.txt for a list of people who contributed. +# See LICENSE_DANSE.txt for license information. # ############################################################################## -"""The code of the PDF pack of the diffpy.cmi package.""" - -from diffpy.cmipdf.debyepdfgenerator import DebyePDFGenerator -from diffpy.cmipdf.pdfcontribution import PDFContribution -from diffpy.cmipdf.pdfgenerator import PDFGenerator -from diffpy.cmipdf.pdfparser import PDFParser - -# package version -from diffpy.cmipdf.version import __version__ # noqa - -# silence the pyflakes syntax checker -assert __version__ or True +"""PDF calculation tools.""" __all__ = ["PDFGenerator", "DebyePDFGenerator", "PDFContribution", "PDFParser"] +from diffpy.srfit.pdf.debyepdfgenerator import DebyePDFGenerator +from diffpy.srfit.pdf.pdfcontribution import PDFContribution +from diffpy.srfit.pdf.pdfgenerator import PDFGenerator +from diffpy.srfit.pdf.pdfparser import PDFParser # End of file From bb8896174306269957a3aa2ffcdb0e9348dd645b Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Mon, 24 Nov 2025 20:49:00 -0500 Subject: [PATCH 03/14] diffpy.srfit.pdf to diffpy.cmipdf changes --- src/diffpy/cmipdf/__init__.py | 8 +++---- src/diffpy/cmipdf/debyepdfgenerator.py | 2 +- src/diffpy/cmipdf/functions.py | 31 -------------------------- src/diffpy/cmipdf/pdfgenerator.py | 2 +- 4 files changed, 6 insertions(+), 37 deletions(-) delete mode 100644 src/diffpy/cmipdf/functions.py diff --git a/src/diffpy/cmipdf/__init__.py b/src/diffpy/cmipdf/__init__.py index cde4d16..8c64ffb 100644 --- a/src/diffpy/cmipdf/__init__.py +++ b/src/diffpy/cmipdf/__init__.py @@ -16,9 +16,9 @@ __all__ = ["PDFGenerator", "DebyePDFGenerator", "PDFContribution", "PDFParser"] -from diffpy.srfit.pdf.debyepdfgenerator import DebyePDFGenerator -from diffpy.srfit.pdf.pdfcontribution import PDFContribution -from diffpy.srfit.pdf.pdfgenerator import PDFGenerator -from diffpy.srfit.pdf.pdfparser import PDFParser +from diffpy.cmipdf.debyepdfgenerator import DebyePDFGenerator +from diffpy.cmipdf.pdfcontribution import PDFContribution +from diffpy.cmipdf.pdfgenerator import PDFGenerator +from diffpy.cmipdf.pdfparser import PDFParser # End of file diff --git a/src/diffpy/cmipdf/debyepdfgenerator.py b/src/diffpy/cmipdf/debyepdfgenerator.py index 8b35977..864da84 100644 --- a/src/diffpy/cmipdf/debyepdfgenerator.py +++ b/src/diffpy/cmipdf/debyepdfgenerator.py @@ -22,7 +22,7 @@ __all__ = ["DebyePDFGenerator"] -from diffpy.srfit.pdf.basepdfgenerator import BasePDFGenerator +from diffpy.cmipdf.basepdfgenerator import BasePDFGenerator class DebyePDFGenerator(BasePDFGenerator): diff --git a/src/diffpy/cmipdf/functions.py b/src/diffpy/cmipdf/functions.py deleted file mode 100644 index e7e2c8e..0000000 --- a/src/diffpy/cmipdf/functions.py +++ /dev/null @@ -1,31 +0,0 @@ -import numpy as np - - -def dot_product(a, b): - """Compute the dot product of two vectors of any size. - - Ensure that the inputs, a and b, are of the same size. - The supported types are "array_like" objects, which can - be converted to a NumPy array. Examples include lists and tuples. - - Parameters - ---------- - a : array_like - The first input vector. - b : array_like - The second input vector. - - Returns - ------- - float - The dot product of the two vectors. - - Examples - -------- - Compute the dot product of two lists: - >>> a = [1, 2, 3] - >>> b = [4, 5, 6] - >>> dot_product(a, b) - 32.0 - """ - return float(np.dot(a, b)) diff --git a/src/diffpy/cmipdf/pdfgenerator.py b/src/diffpy/cmipdf/pdfgenerator.py index 3f30cb0..0baa303 100644 --- a/src/diffpy/cmipdf/pdfgenerator.py +++ b/src/diffpy/cmipdf/pdfgenerator.py @@ -24,7 +24,7 @@ __all__ = ["PDFGenerator"] -from diffpy.srfit.pdf.basepdfgenerator import BasePDFGenerator +from diffpy.cmipdf.basepdfgenerator import BasePDFGenerator class PDFGenerator(BasePDFGenerator): From f574045a7084da8b17929d061693bbf94d73cb42 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Mon, 24 Nov 2025 20:57:11 -0500 Subject: [PATCH 04/14] fit Ni example with cmipdf import --- docs/examples/pdf/fitNi/data/Ni.cif | 216 + docs/examples/pdf/fitNi/data/Ni.gr | 6022 +++++++++++++++++ .../pdf/fitNi/data/Pt-nanoparticles.gr | 6022 +++++++++++++++++ docs/examples/pdf/fitNi/data/Pt.cif | 232 + .../exercises/diffpy-cmi/fitBulkNi.ipynb | 692 ++ .../fitNi/exercises/diffpy-cmi/fitNPPt.ipynb | 566 ++ .../solutions/diffpy-cmi/fig/Fit_Ni_Bulk.pdf | Bin 0 -> 134282 bytes .../solutions/diffpy-cmi/fit/Fit_Ni_Bulk.fit | 4852 +++++++++++++ .../fitNi/solutions/diffpy-cmi/fitBulkNi.py | 412 ++ .../diffpy-cmi/fitBulkNi_NPPt_soln2.ipynb | 1117 +++ .../pdf/fitNi/solutions/diffpy-cmi/fitNPPt.py | 367 + .../solutions/diffpy-cmi/helper_functions.py | 456 ++ .../solutions/diffpy-cmi/res/Fit_Ni_Bulk.res | 32 + 13 files changed, 20986 insertions(+) create mode 100644 docs/examples/pdf/fitNi/data/Ni.cif create mode 100644 docs/examples/pdf/fitNi/data/Ni.gr create mode 100644 docs/examples/pdf/fitNi/data/Pt-nanoparticles.gr create mode 100644 docs/examples/pdf/fitNi/data/Pt.cif create mode 100644 docs/examples/pdf/fitNi/exercises/diffpy-cmi/fitBulkNi.ipynb create mode 100644 docs/examples/pdf/fitNi/exercises/diffpy-cmi/fitNPPt.ipynb create mode 100644 docs/examples/pdf/fitNi/solutions/diffpy-cmi/fig/Fit_Ni_Bulk.pdf create mode 100644 docs/examples/pdf/fitNi/solutions/diffpy-cmi/fit/Fit_Ni_Bulk.fit create mode 100644 docs/examples/pdf/fitNi/solutions/diffpy-cmi/fitBulkNi.py create mode 100644 docs/examples/pdf/fitNi/solutions/diffpy-cmi/fitBulkNi_NPPt_soln2.ipynb create mode 100644 docs/examples/pdf/fitNi/solutions/diffpy-cmi/fitNPPt.py create mode 100644 docs/examples/pdf/fitNi/solutions/diffpy-cmi/helper_functions.py create mode 100644 docs/examples/pdf/fitNi/solutions/diffpy-cmi/res/Fit_Ni_Bulk.res diff --git a/docs/examples/pdf/fitNi/data/Ni.cif b/docs/examples/pdf/fitNi/data/Ni.cif new file mode 100644 index 0000000..cfaa968 --- /dev/null +++ b/docs/examples/pdf/fitNi/data/Ni.cif @@ -0,0 +1,216 @@ +data_New_Crystal +_audit_creation_method 'generated by CrystalMaker 9.0.3' +_cell_length_a 3.5200(0) +_cell_length_b 3.5200(0) +_cell_length_c 3.5200(0) +_cell_angle_alpha 90.0000(0) +_cell_angle_beta 90.0000(0) +_cell_angle_gamma 90.0000(0) + +_symmetry_space_group_name_H-M 'F m3m' +_symmetry_Int_Tables_number 225 +_symmetry_cell_setting cubic +loop_ +_symmetry_equiv_pos_as_xyz +'+x,+y,+z' +'+x,1/2+y,1/2+z' +'1/2+x,1/2+y,+z' +'1/2+x,+y,1/2+z' +'+z,+x,+y' +'+z,1/2+x,1/2+y' +'1/2+z,1/2+x,+y' +'1/2+z,+x,1/2+y' +'+y,+z,+x' +'+y,1/2+z,1/2+x' +'1/2+y,1/2+z,+x' +'1/2+y,+z,1/2+x' +'+x,+y,-z' +'+x,1/2+y,1/2-z' +'1/2+x,1/2+y,-z' +'1/2+x,+y,1/2-z' +'+z,+x,-y' +'+z,1/2+x,1/2-y' +'1/2+z,1/2+x,-y' +'1/2+z,+x,1/2-y' +'+y,+z,-x' +'+y,1/2+z,1/2-x' +'1/2+y,1/2+z,-x' +'1/2+y,+z,1/2-x' +'-x,+y,+z' +'-x,1/2+y,1/2+z' +'1/2-x,1/2+y,+z' +'1/2-x,+y,1/2+z' +'-z,+x,+y' +'-z,1/2+x,1/2+y' +'1/2-z,1/2+x,+y' +'1/2-z,+x,1/2+y' +'-y,+z,+x' +'-y,1/2+z,1/2+x' +'1/2-y,1/2+z,+x' +'1/2-y,+z,1/2+x' +'-x,+y,-z' +'-x,1/2+y,1/2-z' +'1/2-x,1/2+y,-z' +'1/2-x,+y,1/2-z' +'-z,+x,-y' +'-z,1/2+x,1/2-y' +'1/2-z,1/2+x,-y' +'1/2-z,+x,1/2-y' +'-y,+z,-x' +'-y,1/2+z,1/2-x' +'1/2-y,1/2+z,-x' +'1/2-y,+z,1/2-x' +'+y,+x,+z' +'+y,1/2+x,1/2+z' +'1/2+y,1/2+x,+z' +'1/2+y,+x,1/2+z' +'+x,+z,+y' +'+x,1/2+z,1/2+y' +'1/2+x,1/2+z,+y' +'1/2+x,+z,1/2+y' +'+z,+y,+x' +'+z,1/2+y,1/2+x' +'1/2+z,1/2+y,+x' +'1/2+z,+y,1/2+x' +'+y,+x,-z' +'+y,1/2+x,1/2-z' +'1/2+y,1/2+x,-z' +'1/2+y,+x,1/2-z' +'+x,+z,-y' +'+x,1/2+z,1/2-y' +'1/2+x,1/2+z,-y' +'1/2+x,+z,1/2-y' +'+z,+y,-x' +'+z,1/2+y,1/2-x' +'1/2+z,1/2+y,-x' +'1/2+z,+y,1/2-x' +'+y,-x,+z' +'+y,1/2-x,1/2+z' +'1/2+y,1/2-x,+z' +'1/2+y,-x,1/2+z' +'+x,-z,+y' +'+x,1/2-z,1/2+y' +'1/2+x,1/2-z,+y' +'1/2+x,-z,1/2+y' +'+z,-y,+x' +'+z,1/2-y,1/2+x' +'1/2+z,1/2-y,+x' +'1/2+z,-y,1/2+x' +'+y,-x,-z' +'+y,1/2-x,1/2-z' +'1/2+y,1/2-x,-z' +'1/2+y,-x,1/2-z' +'+x,-z,-y' +'+x,1/2-z,1/2-y' +'1/2+x,1/2-z,-y' +'1/2+x,-z,1/2-y' +'+z,-y,-x' +'+z,1/2-y,1/2-x' +'1/2+z,1/2-y,-x' +'1/2+z,-y,1/2-x' +'-x,-y,-z' +'-x,1/2-y,1/2-z' +'1/2-x,1/2-y,-z' +'1/2-x,-y,1/2-z' +'-z,-x,-y' +'-z,1/2-x,1/2-y' +'1/2-z,1/2-x,-y' +'1/2-z,-x,1/2-y' +'-y,-z,-x' +'-y,1/2-z,1/2-x' +'1/2-y,1/2-z,-x' +'1/2-y,-z,1/2-x' +'-x,-y,+z' +'-x,1/2-y,1/2+z' +'1/2-x,1/2-y,+z' +'1/2-x,-y,1/2+z' +'-z,-x,+y' +'-z,1/2-x,1/2+y' +'1/2-z,1/2-x,+y' +'1/2-z,-x,1/2+y' +'-y,-z,+x' +'-y,1/2-z,1/2+x' +'1/2-y,1/2-z,+x' +'1/2-y,-z,1/2+x' +'+x,-y,-z' +'+x,1/2-y,1/2-z' +'1/2+x,1/2-y,-z' +'1/2+x,-y,1/2-z' +'+z,-x,-y' +'+z,1/2-x,1/2-y' +'1/2+z,1/2-x,-y' +'1/2+z,-x,1/2-y' +'+y,-z,-x' +'+y,1/2-z,1/2-x' +'1/2+y,1/2-z,-x' +'1/2+y,-z,1/2-x' +'+x,-y,+z' +'+x,1/2-y,1/2+z' +'1/2+x,1/2-y,+z' +'1/2+x,-y,1/2+z' +'+z,-x,+y' +'+z,1/2-x,1/2+y' +'1/2+z,1/2-x,+y' +'1/2+z,-x,1/2+y' +'+y,-z,+x' +'+y,1/2-z,1/2+x' +'1/2+y,1/2-z,+x' +'1/2+y,-z,1/2+x' +'-y,-x,-z' +'-y,1/2-x,1/2-z' +'1/2-y,1/2-x,-z' +'1/2-y,-x,1/2-z' +'-x,-z,-y' +'-x,1/2-z,1/2-y' +'1/2-x,1/2-z,-y' +'1/2-x,-z,1/2-y' +'-z,-y,-x' +'-z,1/2-y,1/2-x' +'1/2-z,1/2-y,-x' +'1/2-z,-y,1/2-x' +'-y,-x,+z' +'-y,1/2-x,1/2+z' +'1/2-y,1/2-x,+z' +'1/2-y,-x,1/2+z' +'-x,-z,+y' +'-x,1/2-z,1/2+y' +'1/2-x,1/2-z,+y' +'1/2-x,-z,1/2+y' +'-z,-y,+x' +'-z,1/2-y,1/2+x' +'1/2-z,1/2-y,+x' +'1/2-z,-y,1/2+x' +'-y,+x,-z' +'-y,1/2+x,1/2-z' +'1/2-y,1/2+x,-z' +'1/2-y,+x,1/2-z' +'-x,+z,-y' +'-x,1/2+z,1/2-y' +'1/2-x,1/2+z,-y' +'1/2-x,+z,1/2-y' +'-z,+y,-x' +'-z,1/2+y,1/2-x' +'1/2-z,1/2+y,-x' +'1/2-z,+y,1/2-x' +'-y,+x,+z' +'-y,1/2+x,1/2+z' +'1/2-y,1/2+x,+z' +'1/2-y,+x,1/2+z' +'-x,+z,+y' +'-x,1/2+z,1/2+y' +'1/2-x,1/2+z,+y' +'1/2-x,+z,1/2+y' +'-z,+y,+x' +'-z,1/2+y,1/2+x' +'1/2-z,1/2+y,+x' +'1/2-z,+y,1/2+x' + +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_B_iso_or_equiv +_atom_site_occupancy + Ni1 Ni 0.0000 0.0000 0.0000 0.1 1.0 diff --git a/docs/examples/pdf/fitNi/data/Ni.gr b/docs/examples/pdf/fitNi/data/Ni.gr new file mode 100644 index 0000000..a1565fc --- /dev/null +++ b/docs/examples/pdf/fitNi/data/Ni.gr @@ -0,0 +1,6022 @@ +# xPDFsuite Configuration # +[PDF] +wavelength = 0.1836 +dataformat = Qnm +inputfile = Ni.chi +backgroundfile = +mode = xray +bgscale = 1.0 +composition = Ni +outputtype = gr +qmaxinst = 25.0 +qmin = 0.5 +qmax = 25.0 +rmax = 60.0 +rmin = 0.0 +rstep = 0.01 +rpoly = 0.9 + +#### start data +#S 1 +#L r($\AA$) G($\AA^{-2}$) +0 0 +0.01 -0.000497956 +0.02 -0.000963367 +0.03 -0.00136826 +0.04 -0.0016883 +0.05 -0.00190424 +0.06 -0.00200301 +0.07 -0.0019785 +0.08 -0.00183191 +0.09 -0.00157013 +0.1 -0.00120451 +0.11 -0.000765717 +0.12 -0.000279977 +0.13 0.000223969 +0.14 0.000716587 +0.15 0.00116932 +0.16 0.00155625 +0.17 0.00185559 +0.18 0.00204722 +0.19 0.00211684 +0.2 0.00206813 +0.21 0.00190414 +0.22 0.00163274 +0.23 0.00126516 +0.24 0.000814111 +0.25 0.000291589 +0.26 -0.00029348 +0.27 -0.000940567 +0.28 -0.00165528 +0.29 -0.00245064 +0.3 -0.00335283 +0.31 -0.00439854 +0.32 -0.00563399 +0.33 -0.00711292 +0.34 -0.00889334 +0.35 -0.0110333 +0.36 -0.0136142 +0.37 -0.0166653 +0.38 -0.0201915 +0.39 -0.0241829 +0.4 -0.0285954 +0.41 -0.0333445 +0.42 -0.0383002 +0.43 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b/docs/examples/pdf/fitNi/data/Pt-nanoparticles.gr new file mode 100644 index 0000000..2378e2e --- /dev/null +++ b/docs/examples/pdf/fitNi/data/Pt-nanoparticles.gr @@ -0,0 +1,6022 @@ +# xPDFsuite Configuration # +[PDF] +wavelength = 0.1863 +dataformat = Qnm +inputfile = Pt-nanoparticles.chi +backgroundfile = sub_20170121-140150_W151005_2_ct_300_fe9969_0001.chi +mode = xray +bgscale = 0.083088 +composition = Pt +outputtype = gr +qmaxinst = 25.0 +qmin = 0.1 +qmax = 25.0 +rmax = 6.0 +rmin = 0.0 +rstep = 0.01 +rpoly = 0.9 + +#### start data +#S 1 +#L r($\AA$) G($\AA^{-2}$) +0 0 +0.01 -0.000504438 +0.02 -0.00097593 +0.03 -0.00138616 +0.04 -0.00171049 +0.05 -0.00192944 +0.06 -0.00202977 +0.07 -0.00200532 +0.08 -0.00185729 +0.09 -0.00159271 +0.1 -0.00122309 +0.11 -0.000779556 +0.12 -0.000288777 +0.13 0.000219985 +0.14 0.000716613 +0.15 0.00117193 +0.16 0.00155942 +0.17 0.00185677 +0.18 0.00204336 +0.19 0.00210472 +0.2 0.00204513 +0.21 0.00186871 +0.22 0.00158522 +0.23 0.0012089 +0.24 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-0.00998151 +59.84 -0.00903282 +59.85 -0.00760448 +59.86 -0.00576893 +59.87 -0.00361151 +59.88 -0.00124359 +59.89 0.0012 +59.9 0.0036019 +59.91 0.00584894 +59.92 0.0078377 +59.93 0.00947959 +59.94 0.0107052 +59.95 0.0114675 +59.96 0.0117224 +59.97 0.0114751 +59.98 0.0107819 +59.99 0.00969845 +60 0.00829913 diff --git a/docs/examples/pdf/fitNi/data/Pt.cif b/docs/examples/pdf/fitNi/data/Pt.cif new file mode 100644 index 0000000..481fa5d --- /dev/null +++ b/docs/examples/pdf/fitNi/data/Pt.cif @@ -0,0 +1,232 @@ +data_52250-ICSD +_audit_creation_method 'generated by CrystalMaker 9.0.3' +_publ_section_comment +; +ICSD code: 52250 + + +Systematic name: Platinum + +Structural formula: Pt + +Chemical formula (sum): Pt1 + + +Crystal structure data from: Owen, E.A., Yates, E.L. Precision measuremen +ts of crystal parameters. + +; +_cell_length_a 3.9237(3) +_cell_length_b 3.9237(0) +_cell_length_c 3.9237(0) +_cell_angle_alpha 90.0000(0) +_cell_angle_beta 90.0000(0) +_cell_angle_gamma 90.0000(0) + +_symmetry_space_group_name_H-M 'F m -3 m' +_symmetry_Int_Tables_number 225 +_symmetry_cell_setting cubic +loop_ +_symmetry_equiv_pos_as_xyz +'+x,+y,+z' +'+x,1/2+y,1/2+z' +'1/2+x,1/2+y,+z' +'1/2+x,+y,1/2+z' +'+z,+x,+y' +'+z,1/2+x,1/2+y' +'1/2+z,1/2+x,+y' +'1/2+z,+x,1/2+y' +'+y,+z,+x' +'+y,1/2+z,1/2+x' +'1/2+y,1/2+z,+x' +'1/2+y,+z,1/2+x' +'+x,+y,-z' +'+x,1/2+y,1/2-z' +'1/2+x,1/2+y,-z' +'1/2+x,+y,1/2-z' +'+z,+x,-y' +'+z,1/2+x,1/2-y' +'1/2+z,1/2+x,-y' +'1/2+z,+x,1/2-y' +'+y,+z,-x' +'+y,1/2+z,1/2-x' +'1/2+y,1/2+z,-x' +'1/2+y,+z,1/2-x' +'-x,+y,+z' +'-x,1/2+y,1/2+z' +'1/2-x,1/2+y,+z' +'1/2-x,+y,1/2+z' +'-z,+x,+y' +'-z,1/2+x,1/2+y' +'1/2-z,1/2+x,+y' +'1/2-z,+x,1/2+y' +'-y,+z,+x' +'-y,1/2+z,1/2+x' +'1/2-y,1/2+z,+x' +'1/2-y,+z,1/2+x' +'-x,+y,-z' +'-x,1/2+y,1/2-z' +'1/2-x,1/2+y,-z' +'1/2-x,+y,1/2-z' +'-z,+x,-y' +'-z,1/2+x,1/2-y' +'1/2-z,1/2+x,-y' +'1/2-z,+x,1/2-y' +'-y,+z,-x' +'-y,1/2+z,1/2-x' +'1/2-y,1/2+z,-x' +'1/2-y,+z,1/2-x' +'+y,+x,+z' +'+y,1/2+x,1/2+z' +'1/2+y,1/2+x,+z' +'1/2+y,+x,1/2+z' +'+x,+z,+y' +'+x,1/2+z,1/2+y' +'1/2+x,1/2+z,+y' +'1/2+x,+z,1/2+y' +'+z,+y,+x' +'+z,1/2+y,1/2+x' +'1/2+z,1/2+y,+x' +'1/2+z,+y,1/2+x' +'+y,+x,-z' +'+y,1/2+x,1/2-z' +'1/2+y,1/2+x,-z' +'1/2+y,+x,1/2-z' +'+x,+z,-y' +'+x,1/2+z,1/2-y' +'1/2+x,1/2+z,-y' +'1/2+x,+z,1/2-y' +'+z,+y,-x' +'+z,1/2+y,1/2-x' +'1/2+z,1/2+y,-x' +'1/2+z,+y,1/2-x' +'+y,-x,+z' +'+y,1/2-x,1/2+z' +'1/2+y,1/2-x,+z' +'1/2+y,-x,1/2+z' +'+x,-z,+y' +'+x,1/2-z,1/2+y' +'1/2+x,1/2-z,+y' +'1/2+x,-z,1/2+y' +'+z,-y,+x' +'+z,1/2-y,1/2+x' +'1/2+z,1/2-y,+x' +'1/2+z,-y,1/2+x' +'+y,-x,-z' +'+y,1/2-x,1/2-z' +'1/2+y,1/2-x,-z' +'1/2+y,-x,1/2-z' +'+x,-z,-y' +'+x,1/2-z,1/2-y' +'1/2+x,1/2-z,-y' +'1/2+x,-z,1/2-y' +'+z,-y,-x' +'+z,1/2-y,1/2-x' +'1/2+z,1/2-y,-x' +'1/2+z,-y,1/2-x' +'-x,-y,-z' +'-x,1/2-y,1/2-z' +'1/2-x,1/2-y,-z' +'1/2-x,-y,1/2-z' +'-z,-x,-y' +'-z,1/2-x,1/2-y' +'1/2-z,1/2-x,-y' +'1/2-z,-x,1/2-y' +'-y,-z,-x' +'-y,1/2-z,1/2-x' +'1/2-y,1/2-z,-x' +'1/2-y,-z,1/2-x' +'-x,-y,+z' +'-x,1/2-y,1/2+z' +'1/2-x,1/2-y,+z' +'1/2-x,-y,1/2+z' +'-z,-x,+y' +'-z,1/2-x,1/2+y' +'1/2-z,1/2-x,+y' +'1/2-z,-x,1/2+y' +'-y,-z,+x' +'-y,1/2-z,1/2+x' +'1/2-y,1/2-z,+x' +'1/2-y,-z,1/2+x' +'+x,-y,-z' +'+x,1/2-y,1/2-z' +'1/2+x,1/2-y,-z' +'1/2+x,-y,1/2-z' +'+z,-x,-y' +'+z,1/2-x,1/2-y' +'1/2+z,1/2-x,-y' +'1/2+z,-x,1/2-y' +'+y,-z,-x' +'+y,1/2-z,1/2-x' +'1/2+y,1/2-z,-x' +'1/2+y,-z,1/2-x' +'+x,-y,+z' +'+x,1/2-y,1/2+z' +'1/2+x,1/2-y,+z' +'1/2+x,-y,1/2+z' +'+z,-x,+y' +'+z,1/2-x,1/2+y' +'1/2+z,1/2-x,+y' +'1/2+z,-x,1/2+y' +'+y,-z,+x' +'+y,1/2-z,1/2+x' +'1/2+y,1/2-z,+x' +'1/2+y,-z,1/2+x' +'-y,-x,-z' +'-y,1/2-x,1/2-z' +'1/2-y,1/2-x,-z' +'1/2-y,-x,1/2-z' +'-x,-z,-y' +'-x,1/2-z,1/2-y' +'1/2-x,1/2-z,-y' +'1/2-x,-z,1/2-y' +'-z,-y,-x' +'-z,1/2-y,1/2-x' +'1/2-z,1/2-y,-x' +'1/2-z,-y,1/2-x' +'-y,-x,+z' +'-y,1/2-x,1/2+z' +'1/2-y,1/2-x,+z' +'1/2-y,-x,1/2+z' +'-x,-z,+y' +'-x,1/2-z,1/2+y' +'1/2-x,1/2-z,+y' +'1/2-x,-z,1/2+y' +'-z,-y,+x' +'-z,1/2-y,1/2+x' +'1/2-z,1/2-y,+x' +'1/2-z,-y,1/2+x' +'-y,+x,-z' +'-y,1/2+x,1/2-z' +'1/2-y,1/2+x,-z' +'1/2-y,+x,1/2-z' +'-x,+z,-y' +'-x,1/2+z,1/2-y' +'1/2-x,1/2+z,-y' +'1/2-x,+z,1/2-y' +'-z,+y,-x' +'-z,1/2+y,1/2-x' +'1/2-z,1/2+y,-x' +'1/2-z,+y,1/2-x' +'-y,+x,+z' +'-y,1/2+x,1/2+z' +'1/2-y,1/2+x,+z' +'1/2-y,+x,1/2+z' +'-x,+z,+y' +'-x,1/2+z,1/2+y' +'1/2-x,1/2+z,+y' +'1/2-x,+z,1/2+y' +'-z,+y,+x' +'-z,1/2+y,1/2+x' +'1/2-z,1/2+y,+x' +'1/2-z,+y,1/2+x' + +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_occupancy +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_U_iso_or_equiv + Pt1 Pt 1.0000 0.0000 0.0000 0.0000 0.1000 diff --git a/docs/examples/pdf/fitNi/exercises/diffpy-cmi/fitBulkNi.ipynb b/docs/examples/pdf/fitNi/exercises/diffpy-cmi/fitBulkNi.ipynb new file mode 100644 index 0000000..ccee65e --- /dev/null +++ b/docs/examples/pdf/fitNi/exercises/diffpy-cmi/fitBulkNi.ipynb @@ -0,0 +1,692 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, + "source": [ + "\n", + "
\n", + "Please see notes in Chapter 3 of the 'PDF to the People' book for additional
\n", + "explanation of the code.
\n", + "This Diffpy-CMI script will carry out a structural refinement of a measured
\n", + "PDF from nickel. It is the same refinement as is done using PDFgui in this
\n", + "chapter of the book, only this time using Diffpy-CMI
\n", + "
\n", + "1: Import relevant system packages that we will need..." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, + "outputs": [], + "source": [ + "from pathlib import Path\n", + "import matplotlib as mpl\n", + "import matplotlib.pyplot as plt\n", + "import numpy as np\n", + "from scipy.optimize import least_squares\n", + "from bg_mpl_stylesheets.styles import all_styles\n", + "\n", + "plt.style.use(all_styles['bg-style'])" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, + "source": [ + "... and the relevant CMI packages" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, + "outputs": [], + "source": [ + "from diffpy.srfit.fitbase import FitContribution, FitRecipe\n", + "from diffpy.srfit.fitbase import FitResults\n", + "from diffpy.srfit.fitbase import Profile\n", + "from diffpy.srfit.pdf import PDFParser, PDFGenerator\n", + "from diffpy.structure.parsers import getParser\n", + "from diffpy.srfit.structure import constrainAsSpaceGroup" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, + "source": [ + "############# Config ##############################
\n", + "2: Give a file path to where your PDF (.gr) and structure (.cif) files are located. In this case it is two directories up, in a folder called 'data'. First we store the absolute directory of this script (`Path(__file__).parent.absolute()`), then we navigate two directories above this in the file tree (`PWD.parent.parent`) and append the name of the data directory `/ \"data\"`." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, + "outputs": [], + "source": [ + "PWD = Path(__file__).parent.absolute()\n", + "DPATH = PWD.parent.parent / \"data\"" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, + "source": [ + "3: Give an identifying name for the refinement, similar to what you would name a fit tree in PDFGui." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, + "outputs": [], + "source": [ + "FIT_ID = \"Fit_Ni_Bulk\"" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, + "source": [ + "4: Specify the names of the input PDF and CIF file that are sitting in that data directory." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, + "outputs": [], + "source": [ + "GR_NAME = \"Ni.gr\"\n", + "CIF_NAME = \"Ni.cif\"" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, + "source": [ + "###### Experimental PDF Config ######################
\n", + "5: Specify the min, max, and step r-values of the PDF (that we want to fit over) also, specify the Qmax and Qmin values used to reduce the PDF." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, + "outputs": [], + "source": [ + "PDF_RMIN = 1.5\n", + "PDF_RMAX = 50\n", + "PDF_RSTEP = 0.01\n", + "QMAX = 25\n", + "QMIN = 0.1" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, + "source": [ + "###### PDF Initialize refinable variables #############
\n", + "6: We explicitly specify initial values lattice parameter, scale, and isotropic thermal parameters, as well as a correlated motion parameter, in this case delta_2." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, + "outputs": [], + "source": [ + "CUBICLAT_I = 3.52\n", + "SCALE_I = 0.4\n", + "UISO_I = 0.005\n", + "DELTA2_I = 2" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, + "source": [ + "7: We will give initial values for the instrumental parameters, but because
\n", + "this is a calibrant, we will also refine these variables." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, + "outputs": [], + "source": [ + "QDAMP_I = 0.04\n", + "QBROAD_I = 0.02" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, + "source": [ + "If we want to run using multiprocessors, we can switch this to 'True'.
\n", + "This requires that the 'psutil' python package installed." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, + "outputs": [], + "source": [ + "RUN_PARALLEL = True" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, + "source": [ + "###### Functions that will carry out the refinement ##################
\n", + "8: We define a function 'make_recipe' to make the recipe that the fit will follow.
\n", + "This Fit Recipe object contains the PDF data, information on all the structure(s)
\n", + "we will use to fit, and all relevant details necessary to run the fit." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, + "outputs": [], + "source": [ + "def make_recipe(cif_path, dat_path):\n", + " \"\"\"\n", + " Creates and returns a Fit Recipe object\n", + " Parameters\n", + " ----------\n", + " cif_path : string, The full path to the structure CIF file to load.\n", + " dat_path : string, The full path to the PDF data to be fit.\n", + " Returns\n", + " ----------\n", + " recipe : The initialized Fit Recipe object using the dat_path and structure path\n", + " provided.\n", + " \"\"\"\n", + " # 9: Create a CIF file parsing object, and use it to parse out\n", + " # relevant info and load the structure in the CIF file. This\n", + " # includes the space group of the structure. We need this so we\n", + " # can constrain the structure parameters later on.\n", + " p_cif = getParser('cif')\n", + " stru1 = p_cif.parseFile(cif_path)\n", + " sg = p_cif.spacegroup.short_name\n", + "\n", + " # 10: Create a Profile object for the experimental dataset.\n", + " # This handles all details about the dataset.\n", + " # We also tell this profile the range and mesh of points in r-space.\n", + " # The 'PDFParser' function should parse out the appropriate Q_min and\n", + " # Q_max from the *.gr file, if the information is present.\n", + " profile = Profile()\n", + " parser = PDFParser()\n", + " parser.parseFile(dat_path)\n", + " profile.loadParsedData(parser)\n", + " profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP)\n", + "\n", + " # 11: Create a PDF Generator object for a periodic structure model.\n", + " # Here we name it arbitrarily 'G1' and we give it the structure object.\n", + " # This Generator will later compute the model PDF for the structure\n", + " # object we provide it here.\n", + " generator_crystal1 = PDFGenerator(\"G1\")\n", + " generator_crystal1.setStructure(stru1, periodic=True)\n", + "\n", + " # 12: Create a Fit Contribution object, and arbitrarily name it 'crystal'.\n", + " # We then give the PDF Generator object we created just above\n", + " # to this Fit Contribution object. The Fit Contribution holds\n", + " # the equation used to fit the PDF.\n", + " contribution = FitContribution(\"crystal\")\n", + " contribution.addProfileGenerator(generator_crystal1)\n", + "\n", + " # If you have a multi-core computer (you probably do),\n", + " # run your refinement in parallel!\n", + " # Here we just make sure not to overload your CPUs.\n", + " if RUN_PARALLEL:\n", + " try:\n", + " import psutil\n", + " import multiprocessing\n", + " from multiprocessing import Pool\n", + " except ImportError:\n", + " print(\"\\nYou don't appear to have the necessary packages for parallelization\")\n", + " syst_cores = multiprocessing.cpu_count()\n", + " cpu_percent = psutil.cpu_percent()\n", + " avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores))\n", + " ncpu = int(np.max([1, avail_cores]))\n", + " pool = Pool(processes=ncpu)\n", + " generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map)\n", + "\n", + " # 13: Set the experimental profile, within the Fit Contribution object,\n", + " # to the Profile object we created earlier.\n", + " contribution.setProfile(profile, xname=\"r\")\n", + "\n", + " # 14: Set an equation, within the Fit Contribution, based on your PDF\n", + " # Generators. Here we simply have one Generator, 'G1', and a scale variable,\n", + " # 's1'. Using this structure is a very flexible way of adding additional\n", + " # Generators (ie. multiple structural phases), experimental Profiles,\n", + " # PDF characteristic functions (ie. shape envelopes), and more.\n", + " contribution.setEquation(\"s1*G1\")\n", + "\n", + " # 15: Create the Fit Recipe object that holds all the details of the fit,\n", + " # defined in previous lines above. We give the Fit Recipe the Fit\n", + " # Contribution we created earlier.\n", + " recipe = FitRecipe()\n", + " recipe.addContribution(contribution)\n", + "\n", + " # 16: Initialize the instrument parameters, Q_damp and Q_broad, and\n", + " # assign Q_max and Q_min, all part of the PDF Generator object.\n", + " # It's possible that the 'PDFParse' function we used above\n", + " # already parsed out this information, but in case it didn't, we set it\n", + " # explicitly again here.\n", + " # All parameter objects can have their value assigned using the\n", + " # below '.value = ' syntax.\n", + " recipe.crystal.G1.qdamp.value = QDAMP_I\n", + " recipe.crystal.G1.qbroad.value = QBROAD_I\n", + " recipe.crystal.G1.setQmax(QMAX)\n", + " recipe.crystal.G1.setQmin(QMIN)\n", + "\n", + " # 17: Add a variable to the Fit Recipe object, initialize the variables\n", + " # with some value, and tag it with an arbitrary string. Here we add the scale\n", + " # parameter from the Fit Contribution. The '.addVar' method can be\n", + " # used to add variables to the Fit Recipe.\n", + " recipe.addVar(contribution.s1, SCALE_I, tag=\"scale\")\n", + "\n", + " # 18: Configure some additional fit variables pertaining to symmetry.\n", + " # We can use the srfit function 'constrainAsSpaceGroup' to constrain\n", + " # the lattice and ADP parameters according to the Fm-3m space group.\n", + " # First we establish the relevant parameters, then we loop through\n", + " # the parameters and activate and tag them. We must explicitly set the\n", + " # ADP parameters using 'value=' because CIF had no ADP data.\n", + " spacegroupparams = constrainAsSpaceGroup(generator_crystal1.phase,\n", + " sg)\n", + " for par in spacegroupparams.latpars:\n", + " recipe.addVar(par,\n", + " value=CUBICLAT_I,\n", + " fixed=False,\n", + " name=\"fcc_Lat\",\n", + " tag=\"lat\")\n", + " for par in spacegroupparams.adppars:\n", + " recipe.addVar(par,\n", + " value=UISO_I,\n", + " fixed=False,\n", + " name=\"fcc_ADP\",\n", + " tag=\"adp\")\n", + "\n", + " # 19: Add delta and instrumental parameters to Fit Recipe.\n", + " # These parameters are contained as part of the PDF Generator object\n", + " # and initialized with values as defined in the opening of the script.\n", + " # We give them unique names, and tag them with relevant strings.\n", + " recipe.addVar(generator_crystal1.delta2,\n", + " name=\"Ni_Delta2\",\n", + " value=DELTA2_I,\n", + " tag=\"d2\")\n", + " recipe.addVar(generator_crystal1.qdamp,\n", + " fixed=False,\n", + " name=\"Calib_Qdamp\",\n", + " value=QDAMP_I,\n", + " tag=\"inst\")\n", + " recipe.addVar(generator_crystal1.qbroad,\n", + " fixed=False,\n", + " name=\"Calib_Qbroad\",\n", + " value=QBROAD_I,\n", + " tag=\"inst\")\n", + "\n", + " # 20: Return the Fit Recipe object to be optimized.\n", + " return recipe\n", + "\n", + " # End of function" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, + "source": [ + "21: We create a useful function 'plot_results' for writing a plot of the fit to disk.
\n", + "We won't go into detail here as much of this is non-CMI specific" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, + "outputs": [], + "source": [ + "def plot_results(recipe, fig_name):\n", + " \"\"\"\n", + " Creates plots of the fitted PDF and residual, and writes them to disk\n", + " as *.pdf files.\n", + " Parameters\n", + " ----------\n", + " recipe : The optimized Fit Recipe object containing the PDF data\n", + " we wish to plot.\n", + " fig_name : Path object, the full path to the figure file to create..\n", + " Returns\n", + " ----------\n", + " None\n", + " \"\"\"\n", + " if not isinstance(fig_name, Path):\n", + " fig_name = Path(fig_name)\n", + " plt.clf()\n", + " plt.close('all')\n", + "\n", + " # Get an array of the r-values we fitted over.\n", + " r = recipe.crystal.profile.x\n", + "\n", + " # Get an array of the observed PDF.\n", + " g = recipe.crystal.profile.y\n", + "\n", + " # Get an array of the calculated PDF.\n", + " gcalc = recipe.crystal.profile.ycalc\n", + "\n", + " # Make an array of identical shape as g which is offset from g.\n", + " diffzero = -0.65 * max(g) * np.ones_like(g)\n", + "\n", + " # Calculate the residual (difference) array and offset it vertically.\n", + " diff = g - gcalc + diffzero\n", + "\n", + " # Create a figure and an axis on which to plot\n", + " fig, ax1 = plt.subplots(1, 1)\n", + "\n", + " # Plot the difference offset line\n", + " ax1.plot(r, diffzero, lw=1.0, ls=\"--\", c=\"black\")\n", + "\n", + " # Plot the measured data\n", + " ax1.plot(r,\n", + " g,\n", + " ls=\"None\",\n", + " marker=\"o\",\n", + " ms=5,\n", + " mew=0.2,\n", + " mfc=\"None\",\n", + " label=\"G(r) Data\")\n", + "\n", + " # Plot the calculated data\n", + " ax1.plot(r, gcalc, lw=1.3, label=\"G(r) Fit\")\n", + "\n", + " # Plot the difference\n", + " ax1.plot(r, diff, lw=1.2, label=\"G(r) diff\")\n", + "\n", + " # Let's label the axes!\n", + " ax1.set_xlabel(r\"r ($\\mathrm{\\AA}$)\")\n", + " ax1.set_ylabel(r\"G ($\\mathrm{\\AA}$$^{-2}$)\")\n", + "\n", + " # Tune the tick markers. We are picky!\n", + " ax1.tick_params(axis=\"both\",\n", + " which=\"major\",\n", + " top=True,\n", + " right=True)\n", + "\n", + " # Set the boundaries on the x-axis\n", + " ax1.set_xlim(r[0], r[-1])\n", + "\n", + " # We definitely want a legend!\n", + " ax1.legend()\n", + "\n", + " # Let's use a tight layout. Shun wasted space!\n", + " plt.tight_layout()\n", + "\n", + " # This is going to make a figure pop up on screen for you to view.\n", + " # The script will pause until you close the figure!\n", + " plt.show()\n", + "\n", + " # Let's save the figure!\n", + " fig.savefig(fig_name.parent / f\"{fig_name.name}.pdf\", format=\"pdf\")\n", + "\n", + " # End of function" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, + "source": [ + "22: By Convention, this main function is where we do most of our work, and it
\n", + "is the bit of code which will be run when we issue 'python file.py' from a terminal." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, + "outputs": [], + "source": [ + "def main():\n", + " \"\"\"\n", + " This will run by default when the file is executed using\n", + " 'python file.py' in the command line.\n", + " Parameters\n", + " ----------\n", + " None\n", + " Returns\n", + " ----------\n", + " None\n", + " \"\"\"\n", + " # Make some folders to store our output files.\n", + " resdir = PWD / \"res\"\n", + " fitdir = PWD / \"fit\"\n", + " figdir = PWD / \"fig\"\n", + " folders = [resdir, fitdir, figdir]\n", + " for folder in folders:\n", + " if not folder.exists():\n", + " folder.mkdir()\n", + "\n", + " # Establish the location of the data and a name for our fit.\n", + " gr_path = DPATH / GR_NAME\n", + " basename = FIT_ID\n", + " print(basename)\n", + "\n", + " # Establish the full path of the CIF file with the structure of interest.\n", + " stru_path = DPATH / CIF_NAME\n", + "\n", + " # 23: Now we call our 'make_recipe' function created above, giving\n", + " # strings which points to the relevant CIF file and PDF data file.\n", + " recipe = make_recipe(str(stru_path),\n", + " str(gr_path))\n", + "\n", + " # Tell the Fit Recipe we want to write the maximum amount of\n", + " # information to the terminal during fitting.\n", + " # Passing '2' or '1' prints intermediate info, while '0' prints no info.\n", + " recipe.fithooks[0].verbose = 3\n", + "\n", + " # 24: During the optimization, fix and free parameters sequentially\n", + " # as you would PDFgui. This leads to more stability in the refinement.\n", + " # This can be done with 'recipe.fix' and 'recipe.free' and we can use\n", + " # either a single parameter name or any of the tags we assigned when creating\n", + " # the fit recipe. We first fix all variables. The tag 'all' incorporates every parameter.\n", + " # We then create a list of 'tags' which we want free sequentially, we\n", + " # loop over them freeing each during a loop, and then fit using the\n", + " # SciPy function 'least_squares'. 'least_squares' takes as its arguments\n", + " # the function to be optimized, here 'recipe.residual',\n", + " # as well as initial values for the fitted parameters, provided by\n", + " # 'recipe.values'. The 'x_scale=\"jac\"' argument is optional\n", + " # and provides for a bit more stability.\n", + " recipe.fix(\"all\")\n", + " tags = [\"lat\", \"scale\", \"adp\", \"d2\", \"all\"]\n", + " for tag in tags:\n", + " recipe.free(tag)\n", + " least_squares(recipe.residual, recipe.values, x_scale=\"jac\")\n", + "\n", + " # 25: We use the 'savetxt' method of the profile to write a text file\n", + " # containing the measured and fitted PDF to disk.\n", + " # The file is named based on the basename we created earlier, and\n", + " # written to the 'fitdir' directory.\n", + " profile = recipe.crystal.profile\n", + " profile.savetxt(fitdir / f\"{basename}.fit\")\n", + "\n", + " # 26: We use the 'FitResults' method to parse out the results from\n", + " # the optimized Fit Recipe, and 'printResults' to print them\n", + " # to the terminal.\n", + " res = FitResults(recipe)\n", + " res.printResults()\n", + "\n", + " # 27: We use the 'saveResults' method of 'FitResults' to write a text file\n", + " # containing the fitted parameters and fit quality indices to disk.\n", + " # The file is named based on the basename we created earlier, and\n", + " # written to the 'resdir' directory.\n", + " header = \"crystal_HF.\\n\"\n", + " res.saveResults(resdir / f\"{basename}.res\", header=header)\n", + "\n", + " # 28: We use the 'plot_results' method we created earlier to write a pdf file\n", + " # containing the measured and fitted PDF with residual to disk.\n", + " # The file is named based on the 'basename' we created earlier, and\n", + " # written to the 'figdir' directory.\n", + " plot_results(recipe, figdir / basename)\n", + "\n", + " # End of function" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, + "source": [ + "This tells python to run the 'main' function we defined above." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, + "outputs": [], + "source": [ + "if __name__ == \"__main__\":\n", + " main()" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, + "source": [ + "End of file" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "cmi", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.13.5" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/docs/examples/pdf/fitNi/exercises/diffpy-cmi/fitNPPt.ipynb b/docs/examples/pdf/fitNi/exercises/diffpy-cmi/fitNPPt.ipynb new file mode 100644 index 0000000..88ee1b5 --- /dev/null +++ b/docs/examples/pdf/fitNi/exercises/diffpy-cmi/fitNPPt.ipynb @@ -0,0 +1,566 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "\n", + "
\n", + "Please see notes in Chapter 3 of the 'PDF to the People' book for additional
\n", + "explanation of the code.
\n", + "This Diffpy-CMI script will carry out a structural refinement of a measured
\n", + "PDF from nanocrystalline platinum. It is the same refinement as is done
\n", + "using PDFgui in this chapter of the book, only this time using Diffpy-CMI.
\n", + "It is required that \"fitBulkNi.py\" be run prior to running this example!
\n", + "
\n", + "1: Import relevant system packages that we will need..." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from pathlib import Path\n", + "import re\n", + "import matplotlib as mpl\n", + "import matplotlib.pyplot as plt\n", + "import numpy as np\n", + "from scipy.optimize import least_squares\n", + "from bg_mpl_stylesheets.styles import all_styles\n", + "\n", + "plt.style.use(all_styles['bg-style'])" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "... and the relevant CMI packages" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from diffpy.srfit.fitbase import FitContribution, FitRecipe, FitResults, Profile\n", + "from diffpy.srfit.pdf import PDFParser, PDFGenerator\n", + "from diffpy.structure.parsers import getParser\n", + "from diffpy.srfit.pdf.characteristicfunctions import sphericalCF\n", + "from diffpy.srfit.structure import constrainAsSpaceGroup" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "############# Config ##############################
\n", + "2: Give a file path to where your PDF (.gr) and structure (.cif) files are located." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "PWD = Path(__file__).parent.absolute()\n", + "DPATH = PWD.parent.parent / \"data\"" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "3: Give an identifying name for the refinement." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "FIT_ID = \"Fit_Pt_NP\"" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "4: Specify the names of the input PDF and CIF files." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "GR_NAME = \"Pt-nanoparticles.gr\"\n", + "CIF_NAME = \"Pt.cif\"" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "###### Experimental PDF Config ######################
\n", + "5: Specify the min, max, and step r-values of the PDF (that we want to fit over)
\n", + "also, specify the Q_max and Q_min values used to reduce the PDF." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "PDF_RMIN = 1.5\n", + "PDF_RMAX = 50\n", + "PDF_RSTEP = 0.01\n", + "QMAX = 25\n", + "QMIN = 0.1" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "######PDF initialize refinable variables #############
\n", + "6: We explicitly specify the lattice parameters, scale,
\n", + "isotropic thermal parameters, and a correlated motion parameter." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "CUBICLAT_I = 3.9\n", + "SCALE_I = 0.6\n", + "UISO_I = 0.01\n", + "DELTA2_I = 4" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "7: For the nanoparticle (NP) case, also provide an initial guess
\n", + "for the average crystallite size, in Angstrom." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "PSIZE_I = 40" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "8: First, let's read the fit results from the Ni fit.
\n", + "We parse out the refined values of Q_damp and Q_broad,
\n", + "instrumental parameters which will be fixed in this fit.
\n", + "This is a bit of python input/output and regular expression
\n", + "parsing, which we won't cover here." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "RESDIR = PWD / \"res\"\n", + "NIBASENAME = \"Fit_Ni_Bulk\"" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "RES_FILE = RESDIR / f\"{NIBASENAME}.res\"" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "if RES_FILE.exists():\n", + " with open(RES_FILE, \"r\") as file:\n", + " for line in file:\n", + " if line.split(\" \")[0] == \"Calib_Qbroad\":\n", + " QBROAD_I = float(re.split(\" +\", line)[1])\n", + " elif line.split(\" \")[0] == \"Calib_Qdamp\":\n", + " QDAMP_I = float(re.split(\" +\", line)[1])\n", + "else:\n", + " print(\"Ni example does not appear to be run\\n\")\n", + " print(\"The Ni example refines instrument parameters\\n\")\n", + " print(\"The instrument parameters are necessary to run this fit\\n\")\n", + " print(\"Please run the Ni example first\\n\")" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "If we want to run using multiprocessors, we can switch this to 'True'.
\n", + "This requires that the 'psutil' python package installed." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "RUN_PARALLEL = False" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "###### Functions that will carry out the refinement ##################
\n", + "9: We define a function 'make_recipe' to make the recipe that the fit will follow." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "def make_recipe(cif_path, dat_path):\n", + " \"\"\"\n", + " Creates and returns a Fit Recipe object\n", + " Parameters\n", + " ----------\n", + " cif_path : string, The full path to the structure CIF file to load.\n", + " dat_path : string, The full path to the PDF data to be fit.\n", + " Returns\n", + " ----------\n", + " recipe : The initialized Fit Recipe object using the datname and structure path\n", + " provided.\n", + " \"\"\"\n", + " # 10: Create a CIF file parsing object, parse and load the structure, and\n", + " # grab the space group name.\n", + " p_cif = getParser('cif')\n", + " stru1 = p_cif.parseFile(cif_path)\n", + " sg = p_cif.spacegroup.short_name\n", + "\n", + " # 11: Create a Profile object for the experimental dataset and\n", + " # tell this profile the range and mesh of points in r-space.\n", + " profile = Profile()\n", + " parser = PDFParser()\n", + " parser.parseFile(dat_path)\n", + " profile.loadParsedData(parser)\n", + " profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP)\n", + "\n", + " # 12: Create a PDF Generator object for a periodic structure model.\n", + " generator_crystal1 = PDFGenerator(\"G1\")\n", + " generator_crystal1.setStructure(stru1, periodic=True)\n", + "\n", + " # 13: Create a Fit Contribution object.\n", + " contribution = FitContribution(\"crystal\")\n", + " contribution.addProfileGenerator(generator_crystal1)\n", + "\n", + " # If you have a multi-core computer (you probably do), run your refinement in parallel!\n", + " if RUN_PARALLEL:\n", + " try:\n", + " import psutil\n", + " import multiprocessing\n", + " from multiprocessing import Pool\n", + " syst_cores = multiprocessing.cpu_count()\n", + " cpu_percent = psutil.cpu_percent()\n", + " avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores))\n", + " ncpu = int(np.max([1, avail_cores]))\n", + " pool = Pool(processes=ncpu)\n", + " generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map)\n", + " except ImportError:\n", + " print(\"\\nYou don't appear to have the necessary packages for parallelization\")\n", + "\n", + " # 14: Set the Fit Contribution profile to the Profile object.\n", + " contribution.setProfile(profile, xname=\"r\")\n", + "\n", + " # 15: Set an equation, based on your PDF generators. Here we add an extra layer\n", + " # of complexity, incorporating 'f' into our equation. This new term\n", + " # incorporates the effect of finite crystallite size damping on our PDF model.\n", + " # In this case we use a function which models a spherical NP 'sphericalCF'.\n", + " contribution.registerFunction(sphericalCF, name=\"f\")\n", + " contribution.setEquation(\"s1*G1*f\")\n", + "\n", + " # 16: Create the Fit Recipe object that holds all the details of the fit.\n", + " recipe = FitRecipe()\n", + " recipe.addContribution(contribution)\n", + "\n", + " # 17: Initialize the instrument parameters, Q_damp and Q_broad, and\n", + " # assign Q_max and Q_min.\n", + " generator_crystal1.qdamp.value = QDAMP_I\n", + " generator_crystal1.qbroad.value = QBROAD_I\n", + " generator_crystal1.setQmax(QMAX)\n", + " generator_crystal1.setQmin(QMIN)\n", + "\n", + " # 18: Add, initialize, and tag variables in the Fit Recipe object.\n", + " # In this case we also add 'psize', which is the NP size.\n", + " recipe.addVar(contribution.s1, SCALE_I, tag=\"scale\")\n", + " recipe.addVar(contribution.psize, PSIZE_I, tag=\"psize\")\n", + "\n", + " # 19: Use the srfit function 'constrainAsSpaceGroup' to constrain\n", + " # the lattice and ADP parameters according to the Fm-3m space group.\n", + " spacegroupparams = constrainAsSpaceGroup(generator_crystal1.phase,\n", + " sg)\n", + " for par in spacegroupparams.latpars:\n", + " recipe.addVar(par, value=CUBICLAT_I, fixed=False,\n", + " name=\"fcc_Lat\", tag=\"lat\")\n", + " for par in spacegroupparams.adppars:\n", + " recipe.addVar(par, value=UISO_I, fixed=False,\n", + " name=\"fcc_Uiso\", tag=\"adp\")\n", + "\n", + " # 20: Add delta, but not instrumental parameters to Fit Recipe.\n", + " # The instrumental parameters will remain fixed at values obtained from\n", + " # the Ni calibrant in our previous example. As we have not added them through\n", + " # recipe.addVar, they cannot be refined.\n", + " recipe.addVar(generator_crystal1.delta2,\n", + " name=\"Pt_Delta2\", value=DELTA2_I, tag=\"d2\")\n", + "\n", + " # 21: Return the Fit Recipe object to be optimized.\n", + " return recipe\n", + "\n", + " # End of function" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "22 We create a useful function 'plot_results' for writing a plot of the fit to disk." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "def plot_results(recipe, fig_name):\n", + " \"\"\"\n", + " Creates plots of the fitted PDF and residual, and writes them to disk\n", + " as *.pdf files.\n", + " Parameters\n", + " ----------\n", + " recipe : The optimized Fit Recipe object containing the PDF data\n", + " we wish to plot.\n", + " fig_name : Path object, the full path to the figure file to create.\n", + " Returns\n", + " ----------\n", + " None\n", + " \"\"\"\n", + " if not isinstance(fig_name, Path):\n", + " fig_name = Path(fig_name)\n", + " plt.clf()\n", + " plt.close('all')\n", + " # Get an array of the r-values we fitted over.\n", + " r = recipe.crystal.profile.x\n", + "\n", + " # Get an array of the observed PDF.\n", + " g = recipe.crystal.profile.y\n", + "\n", + " # Get an array of the calculated PDF.\n", + " gcalc = recipe.crystal.profile.ycalc\n", + "\n", + " # Make an array of identical shape as g which is offset from g.\n", + " diffzero = -0.65 * max(g) * np.ones_like(g)\n", + "\n", + " # Calculate the residual (difference) array and offset it vertically.\n", + " diff = g - gcalc + diffzero\n", + "\n", + " # Create a figure and an axis on which to plot\n", + " fig, ax1 = plt.subplots(1, 1)\n", + "\n", + " # Plot the difference offset line\n", + " ax1.plot(r, diffzero, lw=1.0, ls=\"--\", c=\"black\")\n", + "\n", + " # Plot the measured data\n", + " ax1.plot(r,\n", + " g,\n", + " ls=\"None\",\n", + " marker=\"o\",\n", + " ms=5,\n", + " mew=0.2,\n", + " mfc=\"None\",\n", + " label=\"G(r) Data\")\n", + "\n", + " # Plot the calculated data\n", + " ax1.plot(r, gcalc, lw=1.3, label=\"G(r) Fit\")\n", + "\n", + " # Plot the difference\n", + " ax1.plot(r, diff, lw=1.2, label=\"G(r) diff\")\n", + "\n", + " # Let's label the axes!\n", + " ax1.set_xlabel(r\"r ($\\mathrm{\\AA}$)\")\n", + " ax1.set_ylabel(r\"G ($\\mathrm{\\AA}$$^{-2}$)\")\n", + "\n", + " # Tune the tick markers. We are picky!\n", + " ax1.tick_params(axis=\"both\",\n", + " which=\"major\",\n", + " top=True,\n", + " right=True)\n", + "\n", + " # Set the boundaries on the x-axis\n", + " ax1.set_xlim(r[0], r[-1])\n", + "\n", + " # We definitely want a legend!\n", + " ax1.legend()\n", + "\n", + " # Let's use a tight layout. Shun wasted space!\n", + " plt.tight_layout()\n", + "\n", + " # This is going to make a figure pop up on screen for you to view.\n", + " # The script will pause until you close the figure!\n", + " plt.show()\n", + "\n", + " # Let's save the figure!\n", + " fig.savefig(fig_name.parent / f\"{fig_name.name}.pdf\", format=\"pdf\")\n", + "\n", + " # End of function" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "23: We again create a 'main' function to be run when we execute the script." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "def main():\n", + " \"\"\"\n", + " This will run by default when the file is executed using\n", + " 'python file.py' in the command line.\n", + " Parameters\n", + " ----------\n", + " None\n", + " Returns\n", + " ----------\n", + " None\n", + " \"\"\"\n", + "\n", + " # Make some folders to store our output files.\n", + " resdir = PWD / \"res\"\n", + " fitdir = PWD / \"fit\"\n", + " figdir = PWD / \"fig\"\n", + " folders = [resdir, fitdir, figdir]\n", + " for folder in folders:\n", + " if not folder.exists():\n", + " folder.mkdir()\n", + "\n", + " # Establish the location of the data and a name for our fit.\n", + " gr_path = DPATH / GR_NAME\n", + " basename = FIT_ID\n", + " print(basename)\n", + "\n", + " # Establish the full path of the CIF file with the structure of interest.\n", + " stru_path = DPATH / CIF_NAME\n", + "\n", + " # 24: Call 'make_recipe' to create our fit recipe.\n", + " recipe = make_recipe(str(stru_path),\n", + " str(gr_path))\n", + "\n", + " # Tell the Fit Recipe we want to write the maximum amount of\n", + " # information to the terminal during fitting.\n", + " recipe.fithooks[0].verbose = 3\n", + "\n", + " # 25: As before, we fix all parameters, create a list of tags and,\n", + " # loop over them refining sequentially. In this example, we've added\n", + " # 'psize' because we want to refine the nanoparticle size.\n", + " recipe.fix(\"all\")\n", + " tags = [\"lat\", \"scale\", \"psize\", \"adp\", \"d2\", \"all\"]\n", + " for tag in tags:\n", + " recipe.free(tag)\n", + " least_squares(recipe.residual, recipe.values, x_scale=\"jac\")\n", + "\n", + " # 26 Write the fitted data to a file.\n", + " profile = recipe.crystal.profile\n", + " profile.savetxt(fitdir / f\"{basename}.fit\")\n", + "\n", + " # 27 Print the fit results to the terminal.\n", + " res = FitResults(recipe)\n", + " res.printResults()\n", + "\n", + " # 28 Write the fit results to a file.\n", + " header = \"crystal_HF.\\n\"\n", + " res.saveResults(resdir / f\"{basename}.res\", header=header)\n", + "\n", + " # 29 Write a plot of the fit to a (pdf) file.\n", + " plot_results(recipe, figdir / basename)\n", + "\n", + " # End of function" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "This tells python to run the 'main' function we defined above." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "if __name__ == \"__main__\":\n", + " main()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "End of file" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.6.4" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/docs/examples/pdf/fitNi/solutions/diffpy-cmi/fig/Fit_Ni_Bulk.pdf b/docs/examples/pdf/fitNi/solutions/diffpy-cmi/fig/Fit_Ni_Bulk.pdf new file mode 100644 index 0000000000000000000000000000000000000000..f5508dd9dfcb3d1f116e3ebca15e493c7c855ecb GIT binary patch literal 134282 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zQ~b9YnPJo;y9|7q^80U25U`16J3e-pC)TSzPY z#Zvv}^#2n4ch9NG8kidyI{wXhA~yC`c(niGvNF;z<5B;4``7D>%laRH)34_LKbWRg zvE$Ibcu+x?nf@R+rFguRTl4VkXo!zp5P8ahfeDRwUiH{>GUdh+-$gi`;4Chw9jLBz z#*s*qzZrH!7>)qr&d9^r5WDpg4jF(^ih9l$zDh&XngT!JceS@Y4URb%zK}8z+)bHc z@Xh09Rm#H#IBPgI`8#_&&B}jY3Ps@nbQ_Xn`(I-CZ=78l{EX|@WrG3 zqUHXHoUh3W+BkjjX8($X|1|v<^7p?SLMv!*r0-~Bk4Gl0?`Ugj<7jDSfalCeL;vMP zDm+t1M_UIDT3W0B+DBt!Z$b`1D`#)>!^!ZA1^f4Ewm*#V4D<~xzPkBW6JM%-bzo*= zE%YZi$%Hr<=opyk=^2<9=$KiU=&0$KNa^TE$^RBEuJ%U85Pv|w5MT7=|14juVrE8W zJY&57l6_Hj|JsLV{U0)VMn)#4FWU2;@^2Xf8_QQr{X@pi@MWC;E@Pyp`yX`~>Hqxv z{;BtcEdFn@KVMkBBK%MJSHEAIU!(bljG2}03)=ioJqEfjX7iu&UvNDd zbYFVx|7`CI&dmOg`F`oKd@Wf2?1Sx#{rul$UqooeFM9N!@~^Rc8HJJcA7i0oqhnye90Kt{xP>N|1$sGM~?RTUpQoYh(Al9 zqM7>_82M{eR\n", - "pip install --user ipykernel\n", - "python -m ipykernel install --user --name=" - ] - }, - { - "cell_type": "markdown", - "id": "2", - "metadata": {}, - "source": [ - "You will now be able to select the new kernel and run the notebook. " - ] - }, - { - "cell_type": "markdown", - "id": "3", - "metadata": {}, - "source": [ - "## Import the relevant packages" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "4", - "metadata": {}, - "outputs": [], - "source": [ - "from pathlib import Path\n", - "import matplotlib as mpl\n", - "import matplotlib.pyplot as plt\n", - "import numpy as np\n", - "from scipy.optimize import least_squares\n", - "import typing\n", - "\n", - "from diffpy.utils.parsers.loaddata import loadData\n", - "from diffpy.srfit.fitbase import FitRecipe, FitContribution, Profile, FitResults\n", - "from diffpy.srfit.pdf import PDFGenerator, PDFParser\n", - "from diffpy.srfit.fitbase.parameterset import ParameterSet\n", - "from pyobjcryst import loadCrystal\n", - "from pyobjcryst.crystal import Crystal\n", - "\n", - "#We import the form factors. We will use this to fit the Pt nanoparticles as spherical particles.\n", - "import diffpy.srfit.pdf.characteristicfunctions\n", - "F = diffpy.srfit.pdf.characteristicfunctions" - ] - }, - { - "cell_type": "markdown", - "id": "5", - "metadata": {}, - "source": [ - "## Define helper functions\n", - "\n", - "\"Songsheng's helper functions are used, in the tutorial it is mentioned that the helper functions would be published soon - How should these be cited/referenced currently?\"\\\n", - "\"Where can the original code be found? We should write this\"\n", - "\n", - "\n", - "Normally these helper functions will not need to be modified and you can use them as is, but to solve some of the specific problems in the PDFttp book we will make small changes and additions to the recipe functions. The changes we have made will be highlighted in the code. \n", - "\n", - "\n", - "### Create Recipe\n", - "\n", - "Here a helper function is defined that creates a FitContribution and FitRecipe, taking the data and structure files as input. \\\n", - "Because we want to refine the calibrant and determine instrumental parameters, qdamp and qbroad are added as parameters to our recipe under _add_params_in_pg." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "6", - "metadata": {}, - "outputs": [], - "source": [ - "def _create_recipe(\n", - " equation: str,\n", - " crystals: typing.Dict[str, Crystal],\n", - " functions: typing.Dict[str, typing.Tuple[typing.Callable, typing.List[str]]],\n", - " profile: Profile,\n", - " fc_name: str = \"PDF\"\n", - ") -> FitRecipe:\n", - " \"\"\"Create the FitRecipe object.\n", - "\n", - " Parameters\n", - " ----------\n", - " equation :\n", - " The equation of G(r).\n", - " crystals :\n", - " A mapping from the name of variable in the equation to the crystal structure for PDF calculation.\n", - " functions :\n", - " A mapping from the name of variable in the equation to the python function for PDF calculation.\n", - " The first argument of the function is the array of r, the other arguments are the parameters.\n", - " profile :\n", - " The data profile that contains both the metadata and the data.\n", - " fc_name :\n", - " The name of the FitContribution in the FitRecipe. Default \"PDF\".\n", - "\n", - " Returns\n", - " -------\n", - " A FitRecipe object.\n", - " \"\"\"\n", - " fr = FitRecipe()\n", - " fc = FitContribution(fc_name)\n", - " for name, crystal in crystals.items():\n", - " pg = PDFGenerator(name)\n", - " pg.setStructure(crystal, periodic=True)\n", - " fc.addProfileGenerator(pg)\n", - " for name, (f, argnames) in functions.items():\n", - " fc.registerFunction(f, name=name, argnames=argnames)\n", - " fc.setEquation(equation)\n", - " fc.setProfile(profile, xname=\"r\", yname=\"G\", dyname=\"dG\")\n", - " fr.addContribution(fc)\n", - " return fr\n", - "\n", - "\n", - "def _get_tags(phase: str, param: str) -> typing.List[str]:\n", - " \"\"\"Get the tag names.\n", - "\n", - " Parameters\n", - " ----------\n", - " phase\n", - " param\n", - "\n", - " Returns\n", - " -------\n", - "\n", - " \"\"\"\n", - " return [param, phase, \"{}_{}\".format(phase, param)]\n", - "\n", - "\n", - "def _get_name(*args: str) -> str:\n", - " \"\"\"Get the name of the variable.\n", - "\n", - " Parameters\n", - " ----------\n", - " args\n", - "\n", - " Returns\n", - " -------\n", - "\n", - " \"\"\"\n", - " return \"_\".join(args)\n", - "\n", - "\n", - "def _rename_par(name: str, atoms: list) -> str:\n", - " \"\"\"Rename of the name of a parameter by replacing the index of the atom in the name by the label of\n", - " the atom and revert the order of coordinates and atom name.\n", - "\n", - " Used for the space group constrained parameters. For example, \"x_0\" where atom index 0 is Ni will become\n", - " \"Ni0_x\" after renamed. If the name can not renamed, return the original name.\n", - "\n", - " Parameters\n", - " ----------\n", - " name\n", - " atoms\n", - "\n", - " Returns\n", - " -------\n", - "\n", - " \"\"\"\n", - " parts = name.split(\"_\")\n", - " np = len(parts)\n", - " na = len(atoms)\n", - " if np > 1 and parts[1].isdigit() and -1 < int(parts[1]) < na:\n", - " parts[1] = atoms[int(parts[1])].name\n", - " parts = parts[::-1]\n", - " return \"_\".join(parts)\n", - "\n", - "\n", - "def _add_params_in_pg(recipe: FitRecipe, pg: PDFGenerator) -> None:\n", - " \"\"\"Add parameters in the PDFGenerator.\n", - "\n", - " Parameters\n", - " ----------\n", - " recipe\n", - " pg\n", - "\n", - " Returns\n", - " -------\n", - "\n", - " \"\"\"\n", - " name: str = pg.name\n", - " recipe.addVar(\n", - " pg.scale,\n", - " name=_get_name(name, \"scale\"),\n", - " value=SCALE_I,\n", - " fixed=True,\n", - " tags=_get_tags(name, \"scale\")\n", - " ).boundRange(0.)\n", - " recipe.addVar( #Here we add Qdamp as a variable\n", - " pg.qdamp,\n", - " name=_get_name(name, \"qdamp\"), \n", - " value=QDAMP_I, \n", - " fixed=True,\n", - " tags=_get_tags(name, \"qdamp\")\n", - " ).boundRange(0.)\n", - " recipe.addVar( #Here we add Qbroad as a variable\n", - " pg.qbroad,\n", - " name=_get_name(name, \"qbroad\"), \n", - " value=QBROAD_I, \n", - " fixed=True,\n", - " tags=_get_tags(name, \"qbroad\")\n", - " ).boundRange(0.) \n", - " recipe.addVar(\n", - " pg.delta2,\n", - " name=_get_name(name, \"delta2\"),\n", - " value=DELTA2_I,\n", - " fixed=True,\n", - " tags=_get_tags(name, \"delta2\")\n", - " ).boundRange(0.)\n", - " latpars = pg.phase.sgpars.latpars\n", - " for par in latpars:\n", - " recipe.addVar(\n", - " par,\n", - " name=_get_name(name, par.name),\n", - " fixed=True,\n", - " tags=_get_tags(name, \"lat\")\n", - " ).boundRange(0.)\n", - " atoms: typing.List[ParameterSet] = pg.phase.getScatterers()\n", - " for atom in atoms:\n", - " par = atom.Biso\n", - " recipe.addVar(\n", - " par,\n", - " name=_get_name(name, atom.name, \"Biso\"),\n", - " value=BISO_I,\n", - " fixed=True,\n", - " tags=_get_tags(name, \"adp\")\n", - " ).boundRange(0.)\n", - " xyzpars = pg.phase.sgpars.xyzpars\n", - " for par in xyzpars:\n", - " par_name = _rename_par(par.name, atoms)\n", - " recipe.addVar(\n", - " par,\n", - " name=_get_name(name, par_name),\n", - " fixed=True,\n", - " tags=_get_tags(name, \"xyz\")\n", - " )\n", - " return\n", - "\n", - "\n", - "def _add_params_in_fc(\n", - " recipe: FitRecipe,\n", - " fc: FitContribution,\n", - " names: typing.List[str],\n", - " tags: typing.List[str]\n", - ") -> None:\n", - " \"\"\"Add parameters in the FitContribution.\n", - "\n", - " Parameters\n", - " ----------\n", - " recipe\n", - " fc\n", - " names\n", - " tags\n", - "\n", - " Returns\n", - " -------\n", - "\n", - " \"\"\"\n", - " for name in names:\n", - " par = getattr(fc, name)\n", - " recipe.addVar(\n", - " par,\n", - " value=100.,\n", - " fixed=True,\n", - " tags=tags\n", - " )\n", - " return\n", - "\n", - "\n", - "def _initialize_recipe(\n", - " recipe: FitRecipe,\n", - " functions: typing.Dict[str, typing.Tuple[typing.Callable, typing.List[str]]],\n", - " crystals: typing.Dict[str, Crystal],\n", - " fc_name: str = \"PDF\"\n", - ") -> None:\n", - " \"\"\"Initialize the FitRecipe object with variables.\n", - "\n", - " The parameters are the scale of the PDF, the delta2 parameter in the correction of correlated motions,\n", - " the atomic displacement parameters (ADPs) of the symmetric unique atoms, the x, y, z positions of the\n", - " symmetric unique atoms under the constraint of the symmetry and the parameters in the functions registered\n", - " in the FitContribution.\n", - "\n", - " Parameters\n", - " ----------\n", - " recipe\n", - " functions\n", - " crystals\n", - " fc_name\n", - "\n", - " Returns\n", - " -------\n", - "\n", - " \"\"\"\n", - " fc: FitContribution = getattr(recipe, fc_name)\n", - " for name, (_, argnames) in functions.items():\n", - " _add_params_in_fc(recipe, fc, argnames[1:], tags=[name])\n", - " for name in crystals.keys():\n", - " pg: PDFGenerator = getattr(fc, name)\n", - " _add_params_in_pg(recipe, pg)\n", - " recipe.clearFitHooks()\n", - " return\n", - "\n", - "\n", - "def create_recipe_from_files(\n", - " equation: str,\n", - " cif_files: typing.Dict[str, str],\n", - " functions: typing.Dict[str, typing.Tuple[typing.Callable, typing.List[str]]],\n", - " data_file: typing.Dict[str, str],\n", - " meta_data: typing.Dict[str, typing.Union[str, int, float]] = None,\n", - " fc_name: str = \"PDF\"\n", - ") -> FitRecipe:\n", - " \"\"\"Create the FitRecipe object.\n", - "\n", - " Parameters\n", - " ----------\n", - " equation :\n", - " The equation of G(r).\n", - " cif_files :\n", - " A mapping from the name of variable in the equation to cif files of the crystal structure for PDF\n", - " calculation.\n", - " functions :\n", - " A mapping from the name of variable in the equation to the python function for PDF calculation.\n", - " The first argument of the function is the array of r, the other arguments are the parameters.\n", - " data_file :\n", - " The data file that be loaded into the data profile that contains both the metadata and the data.\n", - " meta_data :\n", - " Additional metadata to add into the data profile.\n", - " fc_name :\n", - " The name of the FitContribution in the FitRecipe. Default \"PDF\".\n", - "\n", - " Returns\n", - " -------\n", - " A FitRecipe object.\n", - " \"\"\"\n", - " if meta_data is None:\n", - " meta_data = {}\n", - " crystals = {n: loadCrystal(f) for n, f in cif_files.items()}\n", - " pp = PDFParser()\n", - " pp.parseFile(data_file)\n", - " profile = Profile()\n", - " profile.loadParsedData(pp)\n", - " profile.meta.update(meta_data)\n", - " recipe = _create_recipe(equation, crystals, functions, profile, fc_name=fc_name)\n", - " _initialize_recipe(recipe, functions, crystals, fc_name=fc_name)\n", - " return recipe" - ] - }, - { - "cell_type": "markdown", - "id": "7", - "metadata": {}, - "source": [ - "### Define Optimize function\n", - "\n", - "Here, the parameters in the FitRecipe are optimized with a least square regression. This helper function is not modified and you do not need to go through it." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "8", - "metadata": {}, - "outputs": [], - "source": [ - "def optimize_params(\n", - " recipe: FitRecipe,\n", - " steps: typing.List[typing.List[str]],\n", - " rmin: float = None,\n", - " rmax: float = None,\n", - " rstep: float = None,\n", - " print_step: bool = True,\n", - " fc_name: str = \"PDF\",\n", - " **kwargs\n", - ") -> None:\n", - " \"\"\"Optimize the parameters in the FitRecipe object using least square regression.\n", - "\n", - " Parameters\n", - " ----------\n", - " recipe :\n", - " The FitRecipe object.\n", - " steps :\n", - " A list of lists of parameter names in the recipe. They will be free and refined one batch after another.\n", - " Usually, the scale, lattice should be refined before the APD and XYZ.\n", - " rmin :\n", - " The minimum r in the range for refinement. If None, use the minimum r in the data.\n", - " rmax :\n", - " The maximum r in the range for refinement. If None, use the maximum r in the data.\n", - " rstep :\n", - " The step of r in the range for refinement. If None, use the step of r in the data.\n", - " print_step :\n", - " If True, print out the refinement step. Default True.\n", - " fc_name :\n", - " The name of the FitContribution in the FitRecipe. Default \"PDF\".\n", - " kwargs :\n", - " The kwargs for the `scipy.optimize.least_square`.\n", - "\n", - " Returns\n", - " -------\n", - " None.\n", - " \"\"\"\n", - " n = len(steps)\n", - " fc: FitContribution = getattr(recipe, fc_name)\n", - " p: Profile = fc.profile\n", - " p.setCalculationRange(xmin=rmin, xmax=rmax, dx=rstep)\n", - " for step in steps:\n", - " recipe.fix(*step)\n", - " for i, step in enumerate(steps):\n", - " recipe.free(*step)\n", - " if print_step:\n", - " print(\n", - " \"Step {} / {}: refine {}\".format(\n", - " i + 1, n, \", \".join(recipe.getNames())\n", - " ),\n", - " end=\"\\r\"\n", - " )\n", - " least_squares(recipe.residual, recipe.getValues(), bounds=recipe.getBounds2(), **kwargs)\n", - " return\n" - ] - }, - { - "cell_type": "markdown", - "id": "9", - "metadata": {}, - "source": [ - "### Define visualize fits\n", - "This function will plot the data, the fit, and the difference curve. This is realized using the matplotlib.pyplot package. As this helper function is not modified, you do not need to go through it." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "10", - "metadata": {}, - "outputs": [], - "source": [ - "def visualize_fits(recipe: FitRecipe, xlim: typing.Tuple = None, fc_name: str = \"PDF\") -> None:\n", - " \"\"\"Visualize the fits in the FitRecipe object.\n", - "\n", - " Parameters\n", - " ----------\n", - " recipe :\n", - " The FitRecipe object.\n", - " xlim :\n", - " The boundary of the x to show in the plot.\n", - " fc_name :\n", - " The name of the FitContribution in the FitRecipe. Default \"PDF\".\n", - "\n", - " Returns\n", - " -------\n", - " None.\n", - " \"\"\"\n", - " # get data\n", - " fc = getattr(recipe, fc_name)\n", - " r = fc.profile.x\n", - " g = fc.profile.y\n", - " gcalc = fc.profile.ycalc\n", - " if xlim is not None:\n", - " sel = np.logical_and(r >= xlim[0], r <= xlim[1])\n", - " r = r[sel]\n", - " g = g[sel]\n", - " gcalc = gcalc[sel]\n", - " gdiff = g - gcalc\n", - " diffzero = -0.8 * np.max(g) * np.ones_like(g)\n", - " # plot figure\n", - " _, ax = plt.subplots()\n", - " ax.plot(r, g, 'bo', label=\"G(r) Data\")\n", - " ax.plot(r, gcalc, 'r-', label=\"G(r) Fit\")\n", - " ax.plot(r, gdiff + diffzero, 'g-', label=\"G(r) Diff\")\n", - " ax.plot(r, diffzero, 'k-')\n", - " ax.set_xlabel(r\"$r (\\AA)$\")\n", - " ax.set_ylabel(r\"$G (\\AA^{-2})$\")\n", - " ax.legend(loc=1)\n", - " plt.show()\n", - " return" - ] - }, - { - "cell_type": "markdown", - "id": "11", - "metadata": {}, - "source": [ - "### Save results in files\n", - "This helper function will save optimized FitRecipe to a specified path. This function is not modified and you do not need to go through it." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "12", - "metadata": {}, - "outputs": [], - "source": [ - "def save_results(\n", - " recipe: FitRecipe,\n", - " directory: str,\n", - " file_stem: str,\n", - " pg_names: typing.List[str] = None,\n", - " fc_name: str = \"PDF\"\n", - ") -> None:\n", - " \"\"\"Save the parameters, fits and structures in the FitRecipe object.\n", - "\n", - " Parameters\n", - " ----------\n", - " recipe :\n", - " The FitRecipe object.\n", - " directory :\n", - " The directory to output the files.\n", - " file_stem :\n", - " The stem of the filename.\n", - " pg_names :\n", - " The name of the PDFGenerators (it will also be the name of the structures) to save. If None, not to save.\n", - " fc_name\n", - " The name of the FitContribution in the FitRecipe. Default \"PDF\".\n", - " Returns\n", - " -------\n", - " None.\n", - " \"\"\"\n", - " d_path = Path(directory)\n", - " d_path.mkdir(parents=True, exist_ok=True)\n", - " f_path = d_path.joinpath(file_stem)\n", - " fr = FitResults(recipe)\n", - " fr.saveResults(str(f_path.with_suffix(\".res\")))\n", - " fc: FitContribution = getattr(recipe, fc_name)\n", - " profile: Profile = fc.profile\n", - " profile.savetxt(str(f_path.with_suffix(\".fgr\")))\n", - " if pg_names is not None:\n", - " for pg_name in pg_names:\n", - " pg: PDFGenerator = getattr(fc, pg_name)\n", - " stru: Crystal = pg.stru\n", - " cif_path = f_path.with_name(\n", - " \"{}_{}\".format(f_path.stem, pg_name)\n", - " ).with_suffix(\".cif\")\n", - " with cif_path.open(\"w\") as f:\n", - " stru.CIFOutput(f)\n", - " return" - ] - }, - { - "cell_type": "markdown", - "id": "13", - "metadata": {}, - "source": [ - "## Determine Q$_{damp}$ and Q$_{broad}$ from Ni standard\n", - "### Import data\n", - "We specify the path for our data files. If your directory structure follows the one from the pdfttp_data, this will be two directories up in a folder called data. The PDF file will have the .gr extension while the structure file will have a .cif extension. " - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "14", - "metadata": {}, - "outputs": [], - "source": [ - "DPATH = '../../data/'\n", - "\n", - "GR_FILE = DPATH + 'Ni.gr'\n", - "CIF_FILE = DPATH + 'Ni.cif'" - ] - }, - { - "cell_type": "markdown", - "id": "15", - "metadata": {}, - "source": [ - "### Initial values\n", - "\n", - "We define initial guess values to use in our recipe." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "16", - "metadata": {}, - "outputs": [], - "source": [ - "SCALE_I = 0.4\n", - "BISO_I = 0.02\n", - "DELTA2_I = 2\n", - "QDAMP_I = 0.04\n", - "QBROAD_I = 0.02" - ] - }, - { - "cell_type": "markdown", - "id": "17", - "metadata": {}, - "source": [ - "### Fit Ni - short range\n", - "We create our recipe, which is easily done with the helper function we defined. The function needs a model, the structure files, functions used in the model if any, and the data file.\\\n", - "Here, our model is \"Ni\", which is the crystal structure we imported above. For the Ni calibrant we have no additional functions, and we just need to input the PDF data file to finish our recipe.\\\n", - "When our recipe is made, we can show its parameters by typing recipe.show(). " - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "18", - "metadata": {}, - "outputs": [], - "source": [ - "recipe = create_recipe_from_files(\n", - " \"Ni\",\n", - " cif_files={\"Ni\": CIF_FILE},\n", - " functions={},\n", - " data_file=GR_FILE,\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "19", - "metadata": {}, - "outputs": [], - "source": [ - "recipe.show()" - ] - }, - { - "cell_type": "markdown", - "id": "20", - "metadata": {}, - "source": [ - "We optimize our recipe with the optimize_params helper function. This is done in two steps, first the scale and lattice parameters are refined, next the ADPs, Qdamp, and delta2. We will first do the optimization in the local r-range, i.e. from 1.5 Å to 20 Å." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "21", - "metadata": {}, - "outputs": [], - "source": [ - "optimize_params(\n", - " recipe,\n", - " [\n", - " [\"Ni_scale\", \"Ni_lat\"], \n", - " [\"Ni_adp\", 'Ni_qdamp',\"Ni_delta2\"]\n", - " ],\n", - " rmin=1.5,\n", - " rmax=20.0,\n", - " ftol=1e-4\n", - ")" - ] - }, - { - "cell_type": "markdown", - "id": "22", - "metadata": {}, - "source": [ - "We can look at our fits by using the visualize_fits helper functions. This will plot our refinement. " - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "23", - "metadata": {}, - "outputs": [], - "source": [ - "visualize_fits(recipe)" - ] - }, - { - "cell_type": "markdown", - "id": "24", - "metadata": {}, - "source": [ - "Finally, when we are satisfied with the fit, we can save the results from our refined recipe with the save_results helper function. We will save this in a folder Results/Ni and name our fit \"Ni_short_r\". This function will save a .fgr, .res, and .cif file." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "25", - "metadata": {}, - "outputs": [], - "source": [ - "save_results(recipe, \"Results/Ni\", \"Ni_short_r\", [\"Ni\"])" - ] - }, - { - "cell_type": "markdown", - "id": "26", - "metadata": {}, - "source": [ - "We can open the .res file, which contain the residuals of the fit and the optimized parameters. " - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "27", - "metadata": {}, - "outputs": [], - "source": [ - "!cat \"./Results/Ni/Ni_short_r.res\"" - ] - }, - { - "cell_type": "markdown", - "id": "28", - "metadata": {}, - "source": [ - "### Fit Ni - full range\n", - "When we have a good fit for our data in a small range, we can increase the fit to the whole range. We will use the initializeRecipe function from diffpy to load the refined parameter values from the short range fit. " - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "29", - "metadata": {}, - "outputs": [], - "source": [ - "recipe = create_recipe_from_files(\n", - " \"Ni\",\n", - " cif_files={\"Ni\": CIF_FILE},\n", - " functions={},\n", - " data_file=GR_FILE,\n", - ")\n", - "\n", - "from diffpy.srfit.fitbase.fitresults import initializeRecipe\n", - "\n", - "initializeRecipe(recipe, \"./Results/Ni/Ni_short_r.res\")" - ] - }, - { - "cell_type": "markdown", - "id": "30", - "metadata": {}, - "source": [ - "We do the optimization as above, but now we include the Q$_{broad}$ parameter." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "31", - "metadata": {}, - "outputs": [], - "source": [ - "optimize_params(\n", - " recipe,\n", - " [\n", - " [\"Ni_scale\", \"Ni_lat\"], \n", - " [\"Ni_adp\", 'Ni_qdamp',\"Ni_delta2\"],\n", - " ['Ni_qbroad']\n", - " ],\n", - " rmin=1.6,\n", - " rmax=50.0,\n", - " ftol=1e-4\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "32", - "metadata": {}, - "outputs": [], - "source": [ - "visualize_fits(recipe)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "33", - "metadata": {}, - "outputs": [], - "source": [ - "save_results(recipe, \"Results/Ni\", \"Ni_full_r\", [\"Ni\"])" - ] - }, - { - "cell_type": "markdown", - "id": "34", - "metadata": {}, - "source": [ - "We want to save the refined values of the instrumental parameters, 'qdamp' and 'qbroad' so we can use them in our Pt fit." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "35", - "metadata": {}, - "outputs": [], - "source": [ - "for index,name in enumerate(recipe.names):\n", - " if 'qdamp' in name:\n", - " QDAMP_Ni = recipe.values[index]\n", - " if 'qbroad' in name:\n", - " QBROAD_Ni = recipe.values[index]\n", - "\n", - "print(f\" From the refinement of the Ni calibrant qdamp = {QDAMP_Ni:.4f}, and qbroad = {QBROAD_Ni:.4f}\")" - ] - }, - { - "cell_type": "markdown", - "id": "36", - "metadata": {}, - "source": [ - "## Pt NPs\n", - "\n", - "We import the data and structure files." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "37", - "metadata": {}, - "outputs": [], - "source": [ - "GR_FILE_Pt = DPATH + 'Pt-nanoparticles.gr'\n", - "CIF_FILE_Pt = DPATH + 'Pt.cif'" - ] - }, - { - "cell_type": "markdown", - "id": "38", - "metadata": {}, - "source": [ - "We create our recipe. Because we now have nanoparticles, the model will be the crystal structure of Pt multiplied with a spherical characteristic function that will damp the PDF. " - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "39", - "metadata": {}, - "outputs": [], - "source": [ - "recipe = create_recipe_from_files(\n", - " \"sphere * Pt\",\n", - " cif_files={\"Pt\": CIF_FILE_Pt},\n", - " functions={\"sphere\": (F.sphericalCF, [\"r\", \"Pt_size\"])},\n", - " data_file=GR_FILE_Pt,\n", - ")" - ] - }, - { - "cell_type": "markdown", - "id": "40", - "metadata": {}, - "source": [ - "We define the values of QDAMP and QBROAD to the refined ones from the Ni calibrant. " - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "41", - "metadata": {}, - "outputs": [], - "source": [ - "recipe.Pt_qdamp.setValue(QDAMP_Ni)\n", - "recipe.Pt_qbroad.setValue(QBROAD_Ni)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "42", - "metadata": {}, - "outputs": [], - "source": [ - "recipe.show()" - ] - }, - { - "cell_type": "markdown", - "id": "43", - "metadata": {}, - "source": [ - "We perform the refinement by optimizing as for Ni, but now we will also refine the new parameter \"Pt_size\", the size of the nanoparticles." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "44", - "metadata": {}, - "outputs": [], - "source": [ - "optimize_params(\n", - " recipe,\n", - " [\n", - " [\"Pt_scale\", \"Pt_lat\"], \n", - " [\"Pt_adp\", \"Pt_delta2\"], \n", - " [\"Pt_size\"]\n", - " ],\n", - " rmin=1.6,\n", - " rmax=20.0,\n", - " ftol=1e-4\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "45", - "metadata": {}, - "outputs": [], - "source": [ - "visualize_fits(recipe)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "46", - "metadata": {}, - "outputs": [], - "source": [ - "save_results(recipe, \"Results/Pt\", \"Pt_short_r\", [\"Pt\"])" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "47", - "metadata": {}, - "outputs": [], - "source": [ - "!cat \"./Results/Pt/Pt_short_r.res\"" - ] - }, - { - "cell_type": "markdown", - "id": "48", - "metadata": {}, - "source": [ - "### Pt Full range fit\n", - "We extend the fitting range and repeat the procedure of creating our recipe, optimizing, visualizing and saving the results." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "49", - "metadata": {}, - "outputs": [], - "source": [ - "recipe = create_recipe_from_files(\n", - " \"sphere * Pt\",\n", - " cif_files={\"Pt\": CIF_FILE_Pt},\n", - " functions={\"sphere\": (F.sphericalCF, [\"r\", \"Pt_size\"])},\n", - " data_file=GR_FILE_Pt\n", - ")\n", - "\n", - "\n", - "initializeRecipe(recipe, \"./Results/Pt/Pt_short_r.res\")\n", - "\n", - "optimize_params(\n", - " recipe,\n", - " [\n", - " [\"Pt_scale\", \"Pt_lat\"], \n", - " [\"Pt_adp\", \"Pt_delta2\"], \n", - " [\"Pt_size\"]\n", - " ],\n", - " rmin=1.6,\n", - " rmax=50,\n", - " ftol=1e-4\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "50", - "metadata": {}, - "outputs": [], - "source": [ - "visualize_fits(recipe)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "51", - "metadata": {}, - "outputs": [], - "source": [ - "save_results(recipe, \"Results/Pt\", \"Pt_full_r\", [\"Pt\"])" - ] - }, - { - "cell_type": "markdown", - "id": "52", - "metadata": {}, - "source": [ - "We print the results of the fitting:" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "53", - "metadata": {}, - "outputs": [], - "source": [ - "!cat \"./Results/Pt/Pt_full_r.res\"" - ] - }, - { - "cell_type": "markdown", - "id": "54", - "metadata": {}, - "source": [ - "# Import the helper functions from python module\n", - "\n", - "Instead of having to copy the helper functions into our jupyter notebook as we did in the beginning, we can load them in from a python module and just call them when we need. We have saved all the helper functions in the python module \"helper_functions.py\", located in the same folder as this notebook. This module is imported." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "55", - "metadata": {}, - "outputs": [], - "source": [ - "import helper_functions" - ] - }, - { - "cell_type": "markdown", - "id": "56", - "metadata": {}, - "source": [ - "To run any of the helper functions we have to write \"helper_functions.\" in front of the function we want to import. This makes it possible to run all the same functions as before, e.g. the create_recipe_from_files, the optimize_params, and the visualize_fits." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "57", - "metadata": {}, - "outputs": [], - "source": [ - "recipe = helper_functions.create_recipe_from_files(\n", - " \"Ni\",\n", - " cif_files={\"Ni\": CIF_FILE},\n", - " functions={},\n", - " data_file=GR_FILE,\n", - ")\n", - "\n", - "helper_functions.optimize_params(\n", - " recipe,\n", - " [\n", - " [\"Ni_scale\", \"Ni_lat\"], \n", - " [\"Ni_adp\", 'Ni_qdamp',\"Ni_delta2\"]\n", - " ],\n", - " rmin=1.5,\n", - " rmax=20.0,\n", - " ftol=1e-4\n", - ")\n", - "\n", - "helper_functions.visualize_fits(recipe)" - ] - }, - { - "cell_type": "markdown", - "id": "58", - "metadata": {}, - "source": [ - "If you need to make changes to one of the helper functions it has to be copied into the notebook, but for the helper functions that are not modified, importing them this way saves lines in the code and make it cleaner." - ] - } - ], - "metadata": { - "kernelspec": { - "display_name": "py37", - "language": "python", - "name": "py37" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.7.13" - } - }, - "nbformat": 4, - "nbformat_minor": 5 -} diff --git a/docs/examples/pdf/fitNi/solutions/diffpy-cmi/fitNPPt.py b/docs/examples/pdf/fitNi/solutions/diffpy-cmi/fitNPPt.py deleted file mode 100644 index f00afb4..0000000 --- a/docs/examples/pdf/fitNi/solutions/diffpy-cmi/fitNPPt.py +++ /dev/null @@ -1,367 +0,0 @@ -"""Please see notes in Chapter 3 of the 'PDF to the People' book for -additional explanation of the code. - -This Diffpy-CMI script will carry out a structural refinement of a -measured PDF from nanocrystalline platinum. It is the same refinement -as is done using PDFgui in this chapter of the book, only this time -using Diffpy-CMI. It is required that "fitBulkNi.py" be run prior to -running this example! -""" - -import re - -# 1: Import relevant system packages that we will need... -from pathlib import Path - -import matplotlib.pyplot as plt -import numpy as np -from bg_mpl_stylesheets.styles import all_styles -from scipy.optimize import least_squares - -# ... and the relevant CMI packages -from diffpy.srfit.fitbase import ( - FitContribution, - FitRecipe, - FitResults, - Profile, -) -from diffpy.srfit.pdf import PDFGenerator, PDFParser -from diffpy.srfit.pdf.characteristicfunctions import sphericalCF -from diffpy.srfit.structure import constrainAsSpaceGroup -from diffpy.structure.parsers import getParser - -plt.style.use(all_styles["bg-style"]) -# Config ############################## -# 2: Give a file path to where your PDF (.gr) and structure (.cif) files -# are located. -PWD = Path(__file__).parent.absolute() -DPATH = PWD.parent.parent / "data" - -# 3: Give an identifying name for the refinement. -FIT_ID = "Fit_Pt_NP" - -# 4: Specify the names of the input PDF and CIF files. -GR_NAME = "Pt-nanoparticles.gr" -CIF_NAME = "Pt.cif" - -# Experimental PDF Config ###################### -# 5: Specify the min, max, and step r-values of -# the PDF (that we want to fit over) -# also, specify the Q_max and Q_min values used to reduce the PDF. -PDF_RMIN = 1.5 -PDF_RMAX = 50 -PDF_RSTEP = 0.01 -QMAX = 25 -QMIN = 0.1 - -# PDF initialize refinable variables ############# -# 6: We explicitly specify the lattice parameters, scale, -# isotropic thermal parameters, and a correlated motion parameter. -CUBICLAT_I = 3.9 -SCALE_I = 0.6 -UISO_I = 0.01 -DELTA2_I = 4 - -# 7: For the nanoparticle (NP) case, also provide an initial guess -# for the average crystallite size, in Angstrom. -PSIZE_I = 40 - -# 8: First, let's read the fit results from the Ni fit. -# We parse out the refined values of Q_damp and Q_broad, -# instrumental parameters which will be fixed in this fit. -# This is a bit of python input/output and regular expression -# parsing, which we won't cover here. -RESDIR = PWD / "res" -NIBASENAME = "Fit_Ni_Bulk" - -RES_FILE = RESDIR / f"{NIBASENAME}.res" - -if RES_FILE.exists(): - with open(RES_FILE, "r") as file: - for line in file: - if line.split(" ")[0] == "Calib_Qbroad": - QBROAD_I = float(re.split(" +", line)[1]) - elif line.split(" ")[0] == "Calib_Qdamp": - QDAMP_I = float(re.split(" +", line)[1]) -else: - print("Ni example does not appear to be run\n") - print("The Ni example refines instrument parameters\n") - print("The instrument parameters are necessary to run this fit\n") - print("Please run the Ni example first\n") - -# If we want to run using multiprocessors, we can switch this to 'True'. -# This requires that the 'psutil' python package installed. -RUN_PARALLEL = False - - -# Functions that will carry out the refinement ################## -# 9: We define a function 'make_recipe' to make the recipe that -# the fit will follow. -def make_recipe(cif_path, dat_path): - """Creates and returns a Fit Recipe object. - - Parameters - ---------- - cif_path : string, The full path to the structure CIF file to load. - dat_path : string, The full path to the PDF data to be fit. - - Returns - ---------- - recipe : The initialized Fit Recipe object using the datname and - structure path provided. - """ - # 10: Create a CIF file parsing object, parse and load the structure, and - # grab the space group name. - p_cif = getParser("cif") - stru1 = p_cif.parseFile(cif_path) - sg = p_cif.spacegroup.short_name - - # 11: Create a Profile object for the experimental dataset and - # tell this profile the range and mesh of points in r-space. - profile = Profile() - parser = PDFParser() - parser.parseFile(dat_path) - profile.loadParsedData(parser) - profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP) - - # 12: Create a PDF Generator object for a periodic structure model. - generator_crystal1 = PDFGenerator("G1") - generator_crystal1.setStructure(stru1, periodic=True) - - # 13: Create a Fit Contribution object. - contribution = FitContribution("crystal") - contribution.addProfileGenerator(generator_crystal1) - - # If you have a multi-core computer (you probably do), run your - # refinement in parallel! - if RUN_PARALLEL: - try: - import multiprocessing - from multiprocessing import Pool - - import psutil - - syst_cores = multiprocessing.cpu_count() - cpu_percent = psutil.cpu_percent() - avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores)) - ncpu = int(np.max([1, avail_cores])) - pool = Pool(processes=ncpu) - generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map) - except ImportError: - print( - "\nYou don't appear to have the necessary packages for " - "parallelization" - ) - - # 14: Set the Fit Contribution profile to the Profile object. - contribution.setProfile(profile, xname="r") - - # 15: Set an equation, based on your PDF generators. Here we add an extra - # layer of complexity, incorporating 'f' into our equation. This new term - # incorporates the effect of finite crystallite size damping on our PDF - # model. In this case we use a function which models a - # spherical NP 'sphericalCF'. - contribution.registerFunction(sphericalCF, name="f") - contribution.setEquation("s1*G1*f") - - # 16: Create the Fit Recipe object that holds all the details of the fit. - recipe = FitRecipe() - recipe.addContribution(contribution) - - # 17: Initialize the instrument parameters, Q_damp and Q_broad, and - # assign Q_max and Q_min. - generator_crystal1.qdamp.value = QDAMP_I - generator_crystal1.qbroad.value = QBROAD_I - generator_crystal1.setQmax(QMAX) - generator_crystal1.setQmin(QMIN) - - # 18: Add, initialize, and tag variables in the Fit Recipe object. - # In this case we also add 'psize', which is the NP size. - recipe.addVar(contribution.s1, SCALE_I, tag="scale") - recipe.addVar(contribution.psize, PSIZE_I, tag="psize") - - # 19: Use the srfit function 'constrainAsSpaceGroup' to constrain - # the lattice and ADP parameters according to the Fm-3m space group. - spacegroupparams = constrainAsSpaceGroup(generator_crystal1.phase, sg) - for par in spacegroupparams.latpars: - recipe.addVar( - par, value=CUBICLAT_I, fixed=False, name="fcc_Lat", tag="lat" - ) - for par in spacegroupparams.adppars: - recipe.addVar( - par, value=UISO_I, fixed=False, name="fcc_Uiso", tag="adp" - ) - - # 20: Add delta, but not instrumental parameters to Fit Recipe. - # The instrumental parameters will remain fixed at values obtained from - # the Ni calibrant in our previous example. As we have not added them - # through recipe.addVar, they cannot be refined. - recipe.addVar( - generator_crystal1.delta2, name="Pt_Delta2", value=DELTA2_I, tag="d2" - ) - - # 21: Return the Fit Recipe object to be optimized. - return recipe - - # End of function - - -# 22 We create a useful function 'plot_results' for writing a plot of the fit -# to disk. -def plot_results(recipe, fig_name): - """Creates plots of the fitted PDF and residual, and writes them to - disk as *.pdf files. - - Parameters - ---------- - recipe : The optimized Fit Recipe object containing the PDF data - we wish to plot. - fig_name : Path object, the full path to the figure file to create. - - Returns - ---------- - None - """ - if not isinstance(fig_name, Path): - fig_name = Path(fig_name) - - plt.clf() - plt.close("all") - # Get an array of the r-values we fitted over. - r = recipe.crystal.profile.x - - # Get an array of the observed PDF. - g = recipe.crystal.profile.y - - # Get an array of the calculated PDF. - gcalc = recipe.crystal.profile.ycalc - - # Make an array of identical shape as g which is offset from g. - diffzero = -0.65 * max(g) * np.ones_like(g) - - # Calculate the residual (difference) array and offset it vertically. - diff = g - gcalc + diffzero - - # Create a figure and an axis on which to plot - fig, ax1 = plt.subplots(1, 1) - - # Plot the difference offset line - ax1.plot(r, diffzero, lw=1.0, ls="--", c="black") - - # Plot the measured data - ax1.plot( - r, - g, - ls="None", - marker="o", - ms=5, - mew=0.2, - mfc="None", - label="G(r) Data", - ) - - # Plot the calculated data - ax1.plot(r, gcalc, lw=1.3, label="G(r) Fit") - - # Plot the difference - ax1.plot(r, diff, lw=1.2, label="G(r) diff") - - # Let's label the axes! - ax1.set_xlabel(r"r ($\mathrm{\AA}$)") - ax1.set_ylabel(r"G ($\mathrm{\AA}$$^{-2}$)") - - # Tune the tick markers. We are picky! - ax1.tick_params(axis="both", which="major", top=True, right=True) - - # Set the boundaries on the x-axis - ax1.set_xlim(r[0], r[-1]) - - # We definitely want a legend! - ax1.legend() - - # Let's use a tight layout. Shun wasted space! - plt.tight_layout() - - # This is going to make a figure pop up on screen for you to view. - # The script will pause until you close the figure! - plt.show() - - # Let's save the figure! - fig.savefig(fig_name.parent / f"{fig_name.name}.pdf", format="pdf") - - # End of function - - -# 23: We again create a 'main' function to be run when we execute the script. -def main(): - """This will run by default when the file is executed using 'python - file.py' in the command line. - - Parameters - ---------- - None - - Returns - ---------- - None - """ - - # Make some folders to store our output files. - resdir = PWD / "res" - fitdir = PWD / "fit" - figdir = PWD / "fig" - - folders = [resdir, fitdir, figdir] - - for folder in folders: - if not folder.exists(): - folder.mkdir() - - # Establish the location of the data and a name for our fit. - gr_path = DPATH / GR_NAME - basename = FIT_ID - print(basename) - - # Establish the full path of the CIF file with the structure of interest. - stru_path = DPATH / CIF_NAME - - # 24: Call 'make_recipe' to create our fit recipe. - recipe = make_recipe(str(stru_path), str(gr_path)) - - # Tell the Fit Recipe we want to write the maximum amount of - # information to the terminal during fitting. - recipe.fithooks[0].verbose = 3 - - # 25: As before, we fix all parameters, create a list of tags and, - # loop over them refining sequentially. In this example, we've added - # 'psize' because we want to refine the nanoparticle size. - recipe.fix("all") - - tags = ["lat", "scale", "psize", "adp", "d2", "all"] - for tag in tags: - recipe.free(tag) - least_squares(recipe.residual, recipe.values, x_scale="jac") - - # 26 Write the fitted data to a file. - profile = recipe.crystal.profile - profile.savetxt(fitdir / f"{basename}.fit") - - # 27 Print the fit results to the terminal. - res = FitResults(recipe) - res.printResults() - - # 28 Write the fit results to a file. - header = "crystal_HF.\n" - res.saveResults(resdir / f"{basename}.res", header=header) - - # 29 Write a plot of the fit to a (pdf) file. - plot_results(recipe, figdir / basename) - - # End of function - - -# This tells python to run the 'main' function we defined above. -if __name__ == "__main__": - main() - -# End of file diff --git a/docs/examples/pdf/fitNi/solutions/diffpy-cmi/helper_functions.py b/docs/examples/pdf/fitNi/solutions/diffpy-cmi/helper_functions.py deleted file mode 100644 index ea2759d..0000000 --- a/docs/examples/pdf/fitNi/solutions/diffpy-cmi/helper_functions.py +++ /dev/null @@ -1,456 +0,0 @@ -import typing -from pathlib import Path - -import matplotlib.pyplot as plt -import numpy as np -from pyobjcryst import loadCrystal -from pyobjcryst.crystal import Crystal -from scipy.optimize import least_squares - -from diffpy.srfit.fitbase import ( - FitContribution, - FitRecipe, - FitResults, - Profile, -) -from diffpy.srfit.fitbase.parameterset import ParameterSet -from diffpy.srfit.pdf import PDFGenerator, PDFParser - - -# Recipe functions -def _create_recipe( - equation: str, - crystals: typing.Dict[str, Crystal], - functions: typing.Dict[ - str, typing.Tuple[typing.Callable, typing.List[str]] - ], - profile: Profile, - fc_name: str = "PDF", -) -> FitRecipe: - """Create the FitRecipe object. - - Parameters - ---------- - equation : - The equation of G(r). - crystals : - A mapping from the name of variable in the equation to the crystal - structure for PDF calculation. - functions : - A mapping from the name of variable in the equation to the python - function for PDF calculation. The first argument of the function - is the array of r, the other arguments are the parameters. - profile : - The data profile that contains both the metadata and the data. - fc_name : - The name of the FitContribution in the FitRecipe. Default "PDF". - - Returns - ------- - A FitRecipe object. - """ - fr = FitRecipe() - fc = FitContribution(fc_name) - for name, crystal in crystals.items(): - pg = PDFGenerator(name) - pg.setStructure(crystal, periodic=True) - fc.addProfileGenerator(pg) - for name, (f, argnames) in functions.items(): - fc.registerFunction(f, name=name, argnames=argnames) - fc.setEquation(equation) - fc.setProfile(profile, xname="r", yname="G", dyname="dG") - fr.addContribution(fc) - return fr - - -def _get_tags(phase: str, param: str) -> typing.List[str]: - """Get the tag names. - - Parameters - ---------- - phase - param - - Returns - ------- - """ - return [param, phase, "{}_{}".format(phase, param)] - - -def _get_name(*args: str) -> str: - """Get the name of the variable. - - Parameters - ---------- - args - - Returns - ------- - """ - return "_".join(args) - - -def _rename_par(name: str, atoms: list) -> str: - """Rename of the name of a parameter by replacing the index of the - atom in the name by the label of the atom and revert the order of - coordinates and atom name. - - Used for the space group constrained parameters. For example, "x_0" - where atom index 0 is Ni will become "Ni0_x" after renamed. - If the name can not renamed, return the original name. - - Parameters - ---------- - name - atoms - - Returns - ------- - """ - parts = name.split("_") - np = len(parts) - na = len(atoms) - if np > 1 and parts[1].isdigit() and -1 < int(parts[1]) < na: - parts[1] = atoms[int(parts[1])].name - parts = parts[::-1] - return "_".join(parts) - - -def _add_params_in_pg(recipe: FitRecipe, pg: PDFGenerator) -> None: - """Add parameters in the PDFGenerator. - - Parameters - ---------- - recipe - pg - - Returns - ------- - """ - name: str = pg.name - recipe.addVar( - pg.scale, - name=_get_name(name, "scale"), - value=0.4, - fixed=True, - tags=_get_tags(name, "scale"), - ).boundRange(0.0) - recipe.addVar( # Here we add Qdamp as a variable - pg.qdamp, - name=_get_name(name, "qdamp"), - value=0.04, - fixed=True, - tags=_get_tags(name, "qdamp"), - ).boundRange(0.0) - recipe.addVar( # Here we add Qbroad as a variable - pg.qbroad, - name=_get_name(name, "qbroad"), - value=0.02, - fixed=True, - tags=_get_tags(name, "qbroad"), - ).boundRange(0.0) - recipe.addVar( - pg.delta2, - name=_get_name(name, "delta2"), - value=2, - fixed=True, - tags=_get_tags(name, "delta2"), - ).boundRange(0.0) - latpars = pg.phase.sgpars.latpars - for par in latpars: - recipe.addVar( - par, - name=_get_name(name, par.name), - fixed=True, - tags=_get_tags(name, "lat"), - ).boundRange(0.0) - atoms: typing.List[ParameterSet] = pg.phase.getScatterers() - for atom in atoms: - par = atom.Biso - recipe.addVar( - par, - name=_get_name(name, atom.name, "Biso"), - value=0.02, - fixed=True, - tags=_get_tags(name, "adp"), - ).boundRange(0.0) - xyzpars = pg.phase.sgpars.xyzpars - for par in xyzpars: - par_name = _rename_par(par.name, atoms) - recipe.addVar( - par, - name=_get_name(name, par_name), - fixed=True, - tags=_get_tags(name, "xyz"), - ) - return - - -def _add_params_in_fc( - recipe: FitRecipe, - fc: FitContribution, - names: typing.List[str], - tags: typing.List[str], -) -> None: - """Add parameters in the FitContribution. - - Parameters - ---------- - recipe - fc - names - tags - - Returns - ------- - """ - for name in names: - par = getattr(fc, name) - recipe.addVar(par, value=100.0, fixed=True, tags=tags) - return - - -def _initialize_recipe( - recipe: FitRecipe, - functions: typing.Dict[ - str, typing.Tuple[typing.Callable, typing.List[str]] - ], - crystals: typing.Dict[str, Crystal], - fc_name: str = "PDF", -) -> None: - """Initialize the FitRecipe object with variables. - - The parameters are the scale of the PDF, the delta2 parameter in the - correction of correlated motions, the atomic displacement parameters (ADPs) - of the symmetric unique atoms, the x, y, z positions of the symmetric - unique atoms under the constraint of the symmetry and the parameters - in the functions registered in the FitContribution. - - Parameters - ---------- - recipe - functions - crystals - fc_name - - Returns - ------- - """ - fc: FitContribution = getattr(recipe, fc_name) - for name, (_, argnames) in functions.items(): - _add_params_in_fc(recipe, fc, argnames[1:], tags=[name]) - for name in crystals.keys(): - pg: PDFGenerator = getattr(fc, name) - _add_params_in_pg(recipe, pg) - recipe.clearFitHooks() - return - - -def create_recipe_from_files( - equation: str, - cif_files: typing.Dict[str, str], - functions: typing.Dict[ - str, typing.Tuple[typing.Callable, typing.List[str]] - ], - data_file: typing.Dict[str, str], - meta_data: typing.Dict[str, typing.Union[str, int, float]] = None, - fc_name: str = "PDF", -) -> FitRecipe: - """Create the FitRecipe object. - - Parameters - ---------- - equation : - The equation of G(r). - cif_files : - A mapping from the name of variable in the equation to cif files of the - crystal structure for PDF calculation. - functions : - A mapping from the name of variable in the equation to the python - function for PDF calculation. The first argument of the function is the - array of r, the other arguments are the parameters. - data_file : - The data file that be loaded into the data profile that contains both - the metadata and the data. - meta_data : - Additional metadata to add into the data profile. - fc_name : - The name of the FitContribution in the FitRecipe. Default "PDF". - - Returns - ------- - A FitRecipe object. - """ - if meta_data is None: - meta_data = {} - crystals = {n: loadCrystal(f) for n, f in cif_files.items()} - pp = PDFParser() - pp.parseFile(data_file) - profile = Profile() - profile.loadParsedData(pp) - profile.meta.update(meta_data) - recipe = _create_recipe( - equation, crystals, functions, profile, fc_name=fc_name - ) - _initialize_recipe(recipe, functions, crystals, fc_name=fc_name) - return recipe - - -# Optimize - - -def optimize_params( - recipe: FitRecipe, - steps: typing.List[typing.List[str]], - rmin: float = None, - rmax: float = None, - rstep: float = None, - print_step: bool = True, - fc_name: str = "PDF", - **kwargs, -) -> None: - """Optimize the parameters in the FitRecipe object using least - square regression. - - Parameters - ---------- - recipe : - The FitRecipe object. - steps : - A list of lists of parameter names in the recipe. They will be - free and refined one batch after another. Usually, the scale, lattice - should be refined before the APD and XYZ. - rmin : - The minimum r in the range for refinement. - If None, use the minimum r in the data. - rmax : - The maximum r in the range for refinement. - If None, use the maximum r in the data. - rstep : - The step of r in the range for refinement. - If None, use the step of r in the data. - print_step : - If True, print out the refinement step. Default True. - fc_name : - The name of the FitContribution in the FitRecipe. Default "PDF". - kwargs : - The kwargs for the `scipy.optimize.least_square`. - - Returns - ------- - None. - """ - n = len(steps) - fc: FitContribution = getattr(recipe, fc_name) - p: Profile = fc.profile - p.setCalculationRange(xmin=rmin, xmax=rmax, dx=rstep) - for step in steps: - recipe.fix(*step) - for i, step in enumerate(steps): - recipe.free(*step) - if print_step: - print( - "Step {} / {}: refine {}".format( - i + 1, n, ", ".join(recipe.getNames()) - ), - end="\r", - ) - least_squares( - recipe.residual, - recipe.getValues(), - bounds=recipe.getBounds2(), - **kwargs, - ) - return - - -# Visualize fits -def visualize_fits( - recipe: FitRecipe, xlim: typing.Tuple = None, fc_name: str = "PDF" -) -> None: - """Visualize the fits in the FitRecipe object. - - Parameters - ---------- - recipe : - The FitRecipe object. - xlim : - The boundary of the x to show in the plot. - fc_name : - The name of the FitContribution in the FitRecipe. Default "PDF". - - Returns - ------- - None. - """ - # get data - fc = getattr(recipe, fc_name) - r = fc.profile.x - g = fc.profile.y - gcalc = fc.profile.ycalc - if xlim is not None: - sel = np.logical_and(r >= xlim[0], r <= xlim[1]) - r = r[sel] - g = g[sel] - gcalc = gcalc[sel] - gdiff = g - gcalc - diffzero = -0.8 * np.max(g) * np.ones_like(g) - # plot figure - _, ax = plt.subplots() - ax.plot(r, g, "bo", label="G(r) Data") - ax.plot(r, gcalc, "r-", label="G(r) Fit") - ax.plot(r, gdiff + diffzero, "g-", label="G(r) Diff") - ax.plot(r, diffzero, "k-") - ax.set_xlabel(r"$r (\AA)$") - ax.set_ylabel(r"$G (\AA^{-2})$") - ax.legend(loc=1) - plt.show() - return - - -# Save results in files -def save_results( - recipe: FitRecipe, - directory: str, - file_stem: str, - pg_names: typing.List[str] = None, - fc_name: str = "PDF", - adp_iso=True, -) -> None: - """Save the parameters, fits and structures in the FitRecipe object. - - Parameters - ---------- - recipe : - The FitRecipe object. - directory : - The directory to output the files. - file_stem : - The stem of the filename. - pg_names : - The name of the PDFGenerators (it will also be the - name of the structures) to save. If None, not to save. - fc_name - The name of the FitContribution in the FitRecipe. Default "PDF". - Returns - ------- - None. - """ - d_path = Path(directory) - d_path.mkdir(parents=True, exist_ok=True) - f_path = d_path.joinpath(file_stem) - fr = FitResults(recipe) - fr.saveResults(str(f_path.with_suffix(".res"))) - fc: FitContribution = getattr(recipe, fc_name) - profile: Profile = fc.profile - profile.savetxt(str(f_path.with_suffix(".fgr"))) - if pg_names is not None: - for pg_name in pg_names: - pg: PDFGenerator = getattr(fc, pg_name) - stru: Crystal = pg.stru - cif_path = f_path.with_name( - "{}_{}".format(f_path.stem, pg_name) - ).with_suffix(".cif") - with cif_path.open("w") as f: - stru.CIFOutput(f) - return diff --git a/docs/examples/pdf/fitNi/solutions/diffpy-cmi/res/Fit_Ni_Bulk.res b/docs/examples/pdf/fitNi/solutions/diffpy-cmi/res/Fit_Ni_Bulk.res deleted file mode 100644 index 0297506..0000000 --- a/docs/examples/pdf/fitNi/solutions/diffpy-cmi/res/Fit_Ni_Bulk.res +++ /dev/null @@ -1,32 +0,0 @@ -Results written: Mon Nov 24 20:56:33 2025 -produced by cadenmyers -crystal_HF. - -Some quantities invalid due to missing profile uncertainty -Overall (Chi2 and Reduced Chi2 invalid) ------------------------------------------------------------------------------- -Residual 10.57852943 -Contributions 10.57852943 -Restraints 0.00000000 -Chi2 10.57852943 -Reduced Chi2 0.00218339 -Rw 0.02942970 - -Variables (Uncertainties invalid) ------------------------------------------------------------------------------- -Calib_Qbroad 1.68086175e-02 +/- 2.59401198e-03 -Calib_Qdamp 4.52977362e-02 +/- 9.58279254e-04 -Ni_Delta2 1.95751704e+00 +/- 3.00262551e-01 -fcc_ADP 5.87580800e-03 +/- 1.65380444e-04 -fcc_Lat 3.52458308e+00 +/- 2.30476044e-04 -s1 4.36675971e-01 +/- 7.47793282e-03 - -Variable Correlations greater than 25% (Correlations invalid) ------------------------------------------------------------------------------- -corr(fcc_ADP, Calib_Qbroad) -0.7338 -corr(Calib_Qdamp, Calib_Qbroad) -0.7333 -corr(s1, fcc_ADP) 0.6691 -corr(s1, Calib_Qdamp) 0.6286 -corr(fcc_ADP, Calib_Qdamp) 0.4992 -corr(s1, Calib_Qbroad) -0.4562 -corr(fcc_ADP, Ni_Delta2) 0.3226 From d91fa7a5c6b63d993ea154c527d229f8fbec40b4 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Mon, 24 Nov 2025 21:00:13 -0500 Subject: [PATCH 06/14] adjust comments --- src/diffpy/cmipdf/__init__.py | 15 ++++++++------- src/diffpy/cmipdf/basepdfgenerator.py | 15 ++++++++------- src/diffpy/cmipdf/characteristicfunctions.py | 15 ++++++++------- src/diffpy/cmipdf/debyepdfgenerator.py | 15 ++++++++------- src/diffpy/cmipdf/pdfcontribution.py | 15 ++++++++------- src/diffpy/cmipdf/pdfgenerator.py | 15 ++++++++------- src/diffpy/cmipdf/pdfparser.py | 15 ++++++++------- 7 files changed, 56 insertions(+), 49 deletions(-) diff --git a/src/diffpy/cmipdf/__init__.py b/src/diffpy/cmipdf/__init__.py index 8c64ffb..d73ef6d 100644 --- a/src/diffpy/cmipdf/__init__.py +++ b/src/diffpy/cmipdf/__init__.py @@ -1,15 +1,16 @@ #!/usr/bin/env python ############################################################################## # -# diffpy.srfit by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2008 The Trustees of Columbia University -# in the City of New York. All rights reserved. +# (c) 2025 Simon Billinge. +# All rights reserved. # -# File coded by: Chris Farrow +# File coded by: Caden Myers, Simon Billinge, and members of the Billinge +# group. # -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE_DANSE.txt for license information. +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.cmipdf/graphs/contributors +# +# See LICENSE.rst for license information. # ############################################################################## """PDF calculation tools.""" diff --git a/src/diffpy/cmipdf/basepdfgenerator.py b/src/diffpy/cmipdf/basepdfgenerator.py index da867bc..e3ab3e8 100644 --- a/src/diffpy/cmipdf/basepdfgenerator.py +++ b/src/diffpy/cmipdf/basepdfgenerator.py @@ -1,15 +1,16 @@ #!/usr/bin/env python ############################################################################## # -# diffpy.srfit by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2008 The Trustees of Columbia University -# in the City of New York. All rights reserved. +# (c) 2025 Simon Billinge. +# All rights reserved. # -# File coded by: Chris Farrow +# File coded by: Caden Myers, Simon Billinge, and members of the Billinge +# group. # -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE_DANSE.txt for license information. +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.cmipdf/graphs/contributors +# +# See LICENSE.rst for license information. # ############################################################################## """PDF profile generator base class. diff --git a/src/diffpy/cmipdf/characteristicfunctions.py b/src/diffpy/cmipdf/characteristicfunctions.py index 9846e13..8ad43b4 100644 --- a/src/diffpy/cmipdf/characteristicfunctions.py +++ b/src/diffpy/cmipdf/characteristicfunctions.py @@ -1,15 +1,16 @@ #!/usr/bin/env python ############################################################################## # -# diffpy.srfit by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2010 The Trustees of Columbia University -# in the City of New York. All rights reserved. +# (c) 2025 Simon Billinge. +# All rights reserved. # -# File coded by: Chris Farrow +# File coded by: Caden Myers, Simon Billinge, and members of the Billinge +# group. # -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE_DANSE.txt for license information. +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.cmipdf/graphs/contributors +# +# See LICENSE.rst for license information. # ############################################################################## """Form factors (characteristic functions) used in PDF nanoshape diff --git a/src/diffpy/cmipdf/debyepdfgenerator.py b/src/diffpy/cmipdf/debyepdfgenerator.py index 864da84..e5cdf63 100644 --- a/src/diffpy/cmipdf/debyepdfgenerator.py +++ b/src/diffpy/cmipdf/debyepdfgenerator.py @@ -1,15 +1,16 @@ #!/usr/bin/env python ############################################################################## # -# diffpy.srfit by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2008 The Trustees of Columbia University -# in the City of New York. All rights reserved. +# (c) 2025 Simon Billinge. +# All rights reserved. # -# File coded by: Chris Farrow +# File coded by: Caden Myers, Simon Billinge, and members of the Billinge +# group. # -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE_DANSE.txt for license information. +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.cmipdf/graphs/contributors +# +# See LICENSE.rst for license information. # ############################################################################## """PDF profile generator using the Debye equation. diff --git a/src/diffpy/cmipdf/pdfcontribution.py b/src/diffpy/cmipdf/pdfcontribution.py index 68bdac8..6cb273b 100644 --- a/src/diffpy/cmipdf/pdfcontribution.py +++ b/src/diffpy/cmipdf/pdfcontribution.py @@ -1,15 +1,16 @@ #!/usr/bin/env python ############################################################################## # -# diffpy.srfit by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2010 The Trustees of Columbia University -# in the City of New York. All rights reserved. +# (c) 2025 Simon Billinge. +# All rights reserved. # -# File coded by: Chris Farrow +# File coded by: Caden Myers, Simon Billinge, and members of the Billinge +# group. # -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE_DANSE.txt for license information. +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.cmipdf/graphs/contributors +# +# See LICENSE.rst for license information. # ############################################################################## """PDFContribution class. diff --git a/src/diffpy/cmipdf/pdfgenerator.py b/src/diffpy/cmipdf/pdfgenerator.py index 0baa303..eb9054b 100644 --- a/src/diffpy/cmipdf/pdfgenerator.py +++ b/src/diffpy/cmipdf/pdfgenerator.py @@ -1,15 +1,16 @@ #!/usr/bin/env python ############################################################################## # -# diffpy.srfit by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2008 The Trustees of Columbia University -# in the City of New York. All rights reserved. +# (c) 2025 Simon Billinge. +# All rights reserved. # -# File coded by: Chris Farrow +# File coded by: Caden Myers, Simon Billinge, and members of the Billinge +# group. # -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE_DANSE.txt for license information. +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.cmipdf/graphs/contributors +# +# See LICENSE.rst for license information. # ############################################################################## """PDF profile generator. diff --git a/src/diffpy/cmipdf/pdfparser.py b/src/diffpy/cmipdf/pdfparser.py index f2d32cc..e1eceff 100644 --- a/src/diffpy/cmipdf/pdfparser.py +++ b/src/diffpy/cmipdf/pdfparser.py @@ -1,15 +1,16 @@ #!/usr/bin/env python ############################################################################## # -# diffpy.srfit by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2008 The Trustees of Columbia University -# in the City of New York. All rights reserved. +# (c) 2025 Simon Billinge. +# All rights reserved. # -# File coded by: Chris Farrow +# File coded by: Caden Myers, Simon Billinge, and members of the Billinge +# group. # -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE_DANSE.txt for license information. +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.cmipdf/graphs/contributors +# +# See LICENSE.rst for license information. # ############################################################################## """This module contains parsers for PDF data. From e6565a55e00e9317eca6e325b37cac023037943f Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Mon, 24 Nov 2025 21:05:30 -0500 Subject: [PATCH 07/14] add diffpy.srfit as requirement in conda.txt --- requirements/conda.txt | 1 + 1 file changed, 1 insertion(+) diff --git a/requirements/conda.txt b/requirements/conda.txt index 24ce15a..eacb3e1 100644 --- a/requirements/conda.txt +++ b/requirements/conda.txt @@ -1 +1,2 @@ numpy +diffpy.srfit From e8485b99432ce596fb5dd34a4c18aa39ae7bbe9a Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Mon, 24 Nov 2025 21:05:58 -0500 Subject: [PATCH 08/14] rm placeholder test --- tests/test_functions.py | 40 ---------------------------------------- 1 file changed, 40 deletions(-) delete mode 100644 tests/test_functions.py diff --git a/tests/test_functions.py b/tests/test_functions.py deleted file mode 100644 index 767be58..0000000 --- a/tests/test_functions.py +++ /dev/null @@ -1,40 +0,0 @@ -import numpy as np -import pytest - -from diffpy.cmipdf import functions # noqa - - -def test_dot_product_2D_list(): - a = [1, 2] - b = [3, 4] - expected = 11.0 - actual = functions.dot_product(a, b) - assert actual == expected - - -def test_dot_product_3D_list(): - a = [1, 2, 3] - b = [4, 5, 6] - expected = 32.0 - actual = functions.dot_product(a, b) - assert actual == expected - - -@pytest.mark.parametrize( - "a, b, expected", - [ - # Test whether the dot product function works with 2D and 3D vectors - # C1: lists, expect correct float output - ([1, 2], [3, 4], 11.0), - ([1, 2, 3], [4, 5, 6], 32.0), - # C2: tuples, expect correct float output - ((1, 2), (3, 4), 11.0), - ((1, 2, 3), (4, 5, 6), 32.0), - # C3: numpy arrays, expect correct float output - (np.array([1, 2]), np.array([3, 4]), 11.0), - (np.array([1, 2, 3]), np.array([4, 5, 6]), 32.0), - ], -) -def test_dot_product(a, b, expected): - actual = functions.dot_product(a, b) - assert actual == expected From 169ac1e7a0b5a88c1c80dd38555576d06ecad605 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Mon, 24 Nov 2025 21:18:41 -0500 Subject: [PATCH 09/14] copy over pdf test --- tests/__init__.py | 0 tests/conftest.py | 65 +- tests/test_pdf.py | 321 + tests/testdata/ni-q27r100-neutron.gr | 10052 +++++++++++++++++++++++++ tests/testdata/ni.cif | 236 + tests/testdata/si-q27r60-xray.gr | 6133 +++++++++++++++ 6 files changed, 16794 insertions(+), 13 deletions(-) create mode 100644 tests/__init__.py create mode 100644 tests/test_pdf.py create mode 100644 tests/testdata/ni-q27r100-neutron.gr create mode 100644 tests/testdata/ni.cif create mode 100644 tests/testdata/si-q27r60-xray.gr diff --git a/tests/__init__.py b/tests/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/tests/conftest.py b/tests/conftest.py index e3b6313..ea09502 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -1,19 +1,58 @@ -import json -from pathlib import Path +import importlib.resources +import logging +from functools import lru_cache import pytest +logger = logging.getLogger(__name__) -@pytest.fixture -def user_filesystem(tmp_path): - base_dir = Path(tmp_path) - home_dir = base_dir / "home_dir" - home_dir.mkdir(parents=True, exist_ok=True) - cwd_dir = base_dir / "cwd_dir" - cwd_dir.mkdir(parents=True, exist_ok=True) - home_config_data = {"username": "home_username", "email": "home@email.com"} - with open(home_dir / "diffpyconfig.json", "w") as f: - json.dump(home_config_data, f) +# diffpy.structure +@lru_cache() +def has_diffpy_structure(): + try: + import diffpy.structure as m - yield tmp_path + del m + return True + except ImportError: + logger.warning( + "Cannot import diffpy.structure, Structure tests skipped." + ) + return False + + +# diffpy.srreal + + +@lru_cache() +def has_diffpy_srreal(): + try: + import diffpy.srreal.pdfcalculator as m + + del m + return True + except ImportError: + logger.warning("Cannot import diffpy.srreal, PDF tests skipped.") + return False + + +@pytest.fixture(scope="session") +def diffpy_structure_available(): + return has_diffpy_structure() + + +@pytest.fixture(scope="session") +def diffpy_srreal_available(): + return has_diffpy_srreal() + + +@pytest.fixture(scope="session") +def datafile(): + """Fixture to load a test data file from the testdata package + directory.""" + + def _datafile(filename): + return importlib.resources.files("tests.testdata").joinpath(filename) + + return _datafile diff --git a/tests/test_pdf.py b/tests/test_pdf.py new file mode 100644 index 0000000..b64071d --- /dev/null +++ b/tests/test_pdf.py @@ -0,0 +1,321 @@ +#!/usr/bin/env python +############################################################################## +# +# (c) 2025 Simon Billinge. +# All rights reserved. +# +# File coded by: Caden Myers, Simon Billinge, and members of the Billinge +# group. +# +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.cmipdf/graphs/contributors +# +# See LICENSE.rst for license information. +# +############################################################################## +"""Tests for pdf package.""" + +import io +import pickle +import unittest +from itertools import chain + +import numpy +import pytest + +from diffpy.cmipdf import PDFContribution, PDFGenerator, PDFParser +from diffpy.srfit.exceptions import SrFitError + +# ---------------------------------------------------------------------------- + + +def testParser1(datafile): + data = datafile("ni-q27r100-neutron.gr") + parser = PDFParser() + parser.parseFile(data) + + meta = parser._meta + + assert data == meta["filename"] + assert 1 == meta["nbanks"] + assert "N" == meta["stype"] + assert 27 == meta["qmax"] + assert 300 == meta.get("temperature") + assert meta.get("qdamp") is None + assert meta.get("qbroad") is None + assert meta.get("spdiameter") is None + assert meta.get("scale") is None + assert meta.get("doping") is None + + x, y, dx, dy = parser.getData() + assert dx is None + assert dy is None + + testx = numpy.linspace(0.01, 100, 10000) + diff = testx - x + res = numpy.dot(diff, diff) + assert 0 == pytest.approx(res) + + testy = numpy.array( + [ + 1.144, + 2.258, + 3.312, + 4.279, + 5.135, + 5.862, + 6.445, + 6.875, + 7.150, + 7.272, + ] + ) + diff = testy - y[:10] + res = numpy.dot(diff, diff) + assert 0 == pytest.approx(res) + + return + + +def testParser2(datafile): + data = datafile("si-q27r60-xray.gr") + parser = PDFParser() + parser.parseFile(data) + + meta = parser._meta + + assert data == meta["filename"] + assert 1 == meta["nbanks"] + assert "X" == meta["stype"] + assert 27 == meta["qmax"] + assert 300 == meta.get("temperature") + assert meta.get("qdamp") is None + assert meta.get("qbroad") is None + assert meta.get("spdiameter") is None + assert meta.get("scale") is None + assert meta.get("doping") is None + + x, y, dx, dy = parser.getData() + testx = numpy.linspace(0.01, 60, 5999, endpoint=False) + diff = testx - x + res = numpy.dot(diff, diff) + assert 0 == pytest.approx(res) + + testy = numpy.array( + [ + 0.1105784, + 0.2199684, + 0.3270088, + 0.4305913, + 0.5296853, + 0.6233606, + 0.7108060, + 0.7913456, + 0.8644501, + 0.9297440, + ] + ) + diff = testy - y[:10] + res = numpy.dot(diff, diff) + assert 0 == pytest.approx(res) + + testdy = numpy.array( + [ + 0.001802192, + 0.003521449, + 0.005079115, + 0.006404892, + 0.007440527, + 0.008142955, + 0.008486813, + 0.008466340, + 0.008096858, + 0.007416456, + ] + ) + diff = testdy - dy[:10] + res = numpy.dot(diff, diff) + assert 0 == pytest.approx(res) + + assert dx is None + return + + +def testGenerator( + diffpy_srreal_available, diffpy_structure_available, datafile +): + if not diffpy_structure_available: + pytest.skip("diffpy.structure package not available") + if not diffpy_srreal_available: + pytest.skip("diffpy.srreal package not available") + + from diffpy.srreal.pdfcalculator import PDFCalculator + from diffpy.structure import PDFFitStructure + + qmax = 27.0 + gen = PDFGenerator() + gen.setScatteringType("N") + assert "N" == gen.getScatteringType() + gen.setQmax(qmax) + assert qmax == pytest.approx(gen.getQmax()) + + stru = PDFFitStructure() + ciffile = datafile("ni.cif") + cif_path = str(ciffile) + stru.read(cif_path) + for i in range(4): + stru[i].Bisoequiv = 1 + gen.setStructure(stru) + + calc = gen._calc + # Test parameters + for par in gen.iterPars(recurse=False): + pname = par.name + defval = calc._getDoubleAttr(pname) + assert defval == par.getValue() + # Test setting values + par.setValue(1.0) + assert 1.0 == par.getValue() + par.setValue(defval) + assert defval == par.getValue() + + r = numpy.arange(0, 10, 0.1) + y = gen(r) + + # Now create a reference PDF. Since the calculator is testing its + # output, we just have to make sure we can calculate from the + # PDFGenerator interface. + + calc = PDFCalculator() + calc.rstep = r[1] - r[0] + calc.rmin = r[0] + calc.rmax = r[-1] + 0.5 * calc.rstep + calc.qmax = qmax + calc.setScatteringFactorTableByType("N") + calc.eval(stru) + yref = calc.pdf + + diff = y - yref + res = numpy.dot(diff, diff) + assert 0 == pytest.approx(res) + return + + +def test_setQmin(diffpy_structure_available, diffpy_srreal_available): + """Verify qmin is propagated to the calculator object.""" + if not diffpy_srreal_available: + pytest.skip("diffpy.srreal package not available") + + gen = PDFGenerator() + assert 0 == gen.getQmin() + assert 0 == gen._calc.qmin + gen.setQmin(0.93) + assert 0.93 == gen.getQmin() + assert 0.93 == gen._calc.qmin + return + + +def test_setQmax(diffpy_structure_available, diffpy_srreal_available): + """Check PDFContribution.setQmax()""" + if not diffpy_structure_available: + pytest.skip("diffpy.structure package not available") + from diffpy.structure import Structure + + if not diffpy_srreal_available: + pytest.skip("diffpy.srreal package not available") + + pc = PDFContribution("pdf") + pc.setQmax(21) + pc.addStructure("empty", Structure()) + assert 21 == pc.empty.getQmax() + pc.setQmax(22) + assert 22 == pc.getQmax() + assert 22 == pc.empty.getQmax() + return + + +def test_getQmax(diffpy_structure_available, diffpy_srreal_available): + """Check PDFContribution.getQmax()""" + if not diffpy_structure_available: + pytest.skip("diffpy.structure package not available") + from diffpy.structure import Structure + + if not diffpy_srreal_available: + pytest.skip("diffpy.srreal package not available") + + # cover all code branches in PDFContribution._getMetaValue + # (1) contribution metadata + pc1 = PDFContribution("pdf") + assert pc1.getQmax() is None + pc1.setQmax(17) + assert 17 == pc1.getQmax() + # (2) contribution metadata + pc2 = PDFContribution("pdf") + pc2.addStructure("empty", Structure()) + pc2.empty.setQmax(18) + assert 18 == pc2.getQmax() + # (3) profile metadata + pc3 = PDFContribution("pdf") + pc3.profile.meta["qmax"] = 19 + assert 19 == pc3.getQmax() + return + + +def test_savetxt( + diffpy_structure_available, diffpy_srreal_available, datafile +): + "check PDFContribution.savetxt()" + if not diffpy_structure_available: + pytest.skip("diffpy.structure package not available") + from diffpy.structure import Structure + + if not diffpy_srreal_available: + pytest.skip("diffpy.srreal package not available") + + pc = PDFContribution("pdf") + pc.loadData(datafile("si-q27r60-xray.gr")) + pc.setCalculationRange(0, 10) + pc.addStructure("empty", Structure()) + fp = io.BytesIO() + with pytest.raises(SrFitError): + pc.savetxt(fp) + pc.evaluate() + pc.savetxt(fp) + txt = fp.getvalue().decode() + nlines = len(txt.strip().split("\n")) + assert 1001 == nlines + return + + +def test_pickling( + diffpy_structure_available, diffpy_srreal_available, datafile +): + "validate PDFContribution.residual() after pickling." + if not diffpy_structure_available: + pytest.skip("diffpy.structure package not available") + from diffpy.structure import loadStructure + + if not diffpy_srreal_available: + pytest.skip("diffpy.srreal package not available") + + pc = PDFContribution("pdf") + pc.loadData(datafile("ni-q27r100-neutron.gr")) + ciffile = datafile("ni.cif") + cif_path = str(ciffile) + ni = loadStructure(cif_path) + ni.Uisoequiv = 0.003 + pc.addStructure("ni", ni) + pc.setCalculationRange(0, 10) + pc2 = pickle.loads(pickle.dumps(pc)) + res0 = pc.residual() + assert numpy.array_equal(res0, pc2.residual()) + for p in chain(pc.iterPars("Uiso"), pc2.iterPars("Uiso")): + p.value = 0.004 + res1 = pc.residual() + assert not numpy.allclose(res0, res1) + assert numpy.array_equal(res1, pc2.residual()) + return + + +if __name__ == "__main__": + unittest.main() diff --git a/tests/testdata/ni-q27r100-neutron.gr b/tests/testdata/ni-q27r100-neutron.gr new file mode 100644 index 0000000..1b18d9a --- /dev/null +++ b/tests/testdata/ni-q27r100-neutron.gr @@ -0,0 +1,10052 @@ +# History written: Tue May 6 11:04:33 2008 +# produced by bozin +# ##### Run Information runCorrection=T +# prep=gsas machine=npdf +# run=npdf_03315 background=npdf_03001 +# smooth=2 smoothParam=32 32 0 backKillThresh=-1.0 +# in beam: radius=0.45325 height=4.5 +# temp=300 runTitle=Run 3315: Ni commercial, RT_stick +# +# ##### Vanadium runCorrection=T +# run=npdf_03000 background=npdf_03001 +# smooth=2 smoothParam=32 32 0 vanKillThresh=-1.0 vBackKillThresh=-1.0 +# in beam: radius=0.47625 height=4.5 +# +# ##### Container runCorrection=T +# run=npdf_03002 background=npdf_03001 +# smooth=2 smoothParam=32 32 0 cBackKillThresh=-1.0 +# wallThick=0.023 atomDensity=0.072110 +# atomic information: scattCS=5.100 absorpCS=5.080 +# +# ##### Sample Material numElements=1 NormLaue=0.00000 +# Element relAtomNum atomMass atomCoherCS atomIncoherCS atomAbsorpCS +# Ni 1.0000 58.693 13.3000 5.2000 4.49000 +# density=7.0 effDensity=2.8777 +# +# ##### Banks=4 deltaQ=0.01 matchRef=0 matchScal=T matchOffset=T +# bank angle blendQmin blendQmax (0.0 means no info) +# 1 46.6 0.87 21.63 +# 2 90.0 1.51 37.66 +# 3 119.0 1.84 45.96 +# 4 148.0 2.05 51.25 +# +# ##### Program Specific Information +# ## Ft calcError=1 (1 for true, 0 for false) +# numRpoints=10000 maxR=100.0 numDensity=0.0 intMaxR=1.5 +# ## Damp Qmin=0.87 Qmax=27.0 startDampQ=27.0 QAveMin=0.6 +# dampFuncType=0 modEqn=1.0000*S(Q) +0.0000 +0.0000*Q dampExtraToZero=0 +# ## Blend numBanks=4 banks=1,2,3,4 +# soqCorrFile= +# ## Soqd minProcOut=0 +# samPlazcek=1 vanPlazcek=1 smoothData=0 modifyData=1 +# ## Corps minProcOut=0 numBanksMiss=0 +# +# ##### prepgsas prepOutput=1 numBanksMiss=0 fileExt=gsa +# instParamFile=npdf_TL-displex_2018.iparm +# numBanksAdd=0 +# numBanksMult=0 +##### start data +#O0 rg_int sig_rg_int low_int sig_low_int rmax rhofit +#S 1 - PDF from PDFgetN 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+#------------------------------------------------------------------------------ +#$Date: 2008-03-10 08:25:41 +0000 (Mon, 10 Mar 2008) $ +#$Revision: 255 $ +#$URL: svn://cod.ibt.lt/cod/cif/9/9008476.cif $ +#------------------------------------------------------------------------------ +# +# This file is available in the Crystallography Open Database (COD), +# http://www.crystallography.net/ +# +# All data on this site have been placed in the public domain by the +# contributors. +# +data_9008476 +loop_ +_publ_author_name +'Wyckoff R W G' +_publ_section_title +; + Second edition. Interscience Publishers, New York, New York + Cubic closest packed, ccp, structure +; +_journal_name_full 'Crystal Structures' +_journal_page_first 7 +_journal_page_last 83 +_journal_volume 1 +_journal_year 1963 +_chemical_formula_sum Ni +_chemical_name_mineral Nickel +_symmetry_space_group_name_H-M 'F m 3 m' +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_length_a 3.52387 +_cell_length_b 3.52387 +_cell_length_c 3.52387 +_cell_volume 43.758 +loop_ +_symmetry_equiv_pos_as_xyz +x,y,z +x,1/2+y,1/2+z +1/2+x,y,1/2+z +1/2+x,1/2+y,z +z,-x,y +z,1/2-x,1/2+y +1/2+z,-x,1/2+y +1/2+z,1/2-x,y +-y,z,-x +-y,1/2+z,1/2-x +1/2-y,z,1/2-x +1/2-y,1/2+z,-x +x,-y,z +x,1/2-y,1/2+z +1/2+x,-y,1/2+z +1/2+x,1/2-y,z +-z,x,-y +-z,1/2+x,1/2-y +1/2-z,x,1/2-y +1/2-z,1/2+x,-y +y,-z,x +y,1/2-z,1/2+x +1/2+y,-z,1/2+x +1/2+y,1/2-z,x +-x,y,-z +-x,1/2+y,1/2-z +1/2-x,y,1/2-z +1/2-x,1/2+y,-z +x,-z,-y +x,1/2-z,1/2-y +1/2+x,-z,1/2-y +1/2+x,1/2-z,-y +-z,y,x +-z,1/2+y,1/2+x +1/2-z,y,1/2+x +1/2-z,1/2+y,x 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+-x,1/2-y,1/2-z +1/2-x,-y,1/2-z +1/2-x,1/2-y,-z +z,x,y +z,1/2+x,1/2+y +1/2+z,x,1/2+y +1/2+z,1/2+x,y +-y,-z,-x +-y,1/2-z,1/2-x +1/2-y,-z,1/2-x +1/2-y,1/2-z,-x +loop_ +_atom_site_label +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +Ni 0.00000 0.00000 0.00000 diff --git a/tests/testdata/si-q27r60-xray.gr b/tests/testdata/si-q27r60-xray.gr new file mode 100644 index 0000000..e25d579 --- /dev/null +++ b/tests/testdata/si-q27r60-xray.gr @@ -0,0 +1,6133 @@ +History written: Mon Apr 21 20:48:28 2008 +Produced by +####### Get_XPDF ####### + +##### General_Setting +title=X-ray PDF +workingdirectory=e:\Ahmad\MUCAT0804\standards\pdfgetx2 +sourcedir=C:\Program Files\PDFgetX2\ +logfile=.pdfgetx2.log +quiet=0 debug=0 autosave_isa=1 savefilenamebase=si325_mesh_300k_nor_4-8 +iqfilesurfix=.iq sqfilesurfix=.sq fqfilesurfix=.fq grfilesurfix=.gr + +##### DataFileFormat +datatype=1 (0:SPEC, 1:CHI, 2:nxm column, 3:unknown) +num_skiplines=3 comment_id=# delimiter= +### SPEC Format scan_id=#S scan_delimiter= +columnname_id=#L columnname_delimiter= +data_id= data_delimiter= +### CHI Format +### nxm column Format +### End of file format + +##### Data&Background +samfile=si325_mesh_300k_nor_4-8.chi num_sams=1 +sambkgfile=kapton_bgrd_300k_nor_2-3.chi num_sambkgs=1 +confile= num_cons=1 +conbkgfile= num_conbkgs=1 +det# used xcol detcol deterrcol xmin xmax add_det mul_det add_bkg mul_bkg add_con mul_con add_conbkg mul_conbkg + 0 1 0 1 3 0.600000 32.0000 0.000000 1.00000 0.000000 1.00000 0.000000 1.00000 0.000000 1.00000 + +##### Experiment_Setup +title=PDF analysis +user=me +facility=In house +temperature=300.000 containermut=0.000500000 filtermut=0.0200000 +## X-Ray radiationtype=3 + (0: Ag K_alpha, 1:Cu K_alpha, 2:Mo K_alpha, 3:Customize) +lambda=0.142773 energy=86.8406 polartype=0 polardegree=1.00000 +## MonoChromator crystaltype=0 (0:Perfect, 1:Mosaic, 2:None) +position=0 (0:Primary beam, 1:Diffracted beam) +dspacetype=0 (0:Si{111}, 1:Ge{111}, 2:Customize) dspacing=3.13200 + +##### Sample_Setup information num_atoms=1 +#L symbol valence fractions z user_f1 user_f2 user_macoef + Si 0.00 1.000000 14 0.000000 0.000000 0.001000 +geometry=2 mut=0.50000000 numberdensity=0.00600000 +thickness=2.00000 packingFraction=0.500000 theory_mut=0.00579218 + +##### GetIQ_Setup +xformat=1 +smoothcorr_isa=0 selfnormalize_isa=0 +#L par_name sample sample_bkg container container_bkg +smooth_degree 2 2 2 2 +smooth_width 6 6 6 6 +selfnormalize 0 0 0 0 +filtercorr_isa=0 samfiltercorr_isa=0 sambkgfiltercorr_isa=0 +confiltercorr_isa=0 conbkgfiltercorr_isa=0 +scatveffcorr_isa=1 samconveffcorr_isa=1 sambkgveffcorr_isa=0 +conbkgveffcorr_isa=0 +nonegative_isa=1 negativevalue=-1.00000 + +##### Calibration_Data +## Detection efficiency energy dependence detedepxaxis=0 +detedepfunctype=0 detedep_elastic=1.00000 detedep_fluores=1.80000 +detedep_quadra=0.000000 detedep_spline=0.000000 detedep_file= +## Detector transmission energy dependence dettcoefxaxis=0 +dettcoeffunctype=0 dettcoef_elastic=0.950000 dettcoef_fluores=0.600000 +dettcoef_quadra=0.000000 dettcoef_spline=0.000000 dettcoef_file= + +##### IQ_Simulation +### Elastic used_isa=1 mymethod=1 +do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 +do_polarization=1 do_oblincident=0 do_energydep=0 +do_breitdirac=0 breitdiracexpo=2.00000 +do_rulandwin=0 rulandwinwidth=0.00100000 +do_useredit=0 add_user=0.000000 mul_user=1.00000 +### Compton used_isa=1 mymethod=1 +do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 +do_polarization=1 do_oblincident=0 do_energydep=0 +do_breitdirac=0 breitdiracexpo=2.00000 +do_rulandwin=0 rulandwinwidth=0.00100000 +do_useredit=0 add_user=0.000000 mul_user=1.00000 +### Fluores used_isa=1 mymethod=1 +do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 +do_polarization=1 do_oblincident=0 do_energydep=0 +do_breitdirac=0 breitdiracexpo=2.00000 +do_rulandwin=0 rulandwinwidth=0.00100000 +do_useredit=0 add_user=0.000000 mul_user=1.00000 + +##### Correction_Setup corrmethod=0 +oblincident_isa=1 dettranscoef=0.980000 samfluore_isa=1 +samfluoretype=0 samfluorescale=15.000000 +multiscat_isa=1 xraypolar_isa=1 samabsorp_isa=1 +highqscale_isa=1 highqratio=0.600000 scaleconst=0.039181914 +scaleconst_theory=0.039181914 +comptonscat_isa=1 rulandwin_isa=0 rulandintewidth=0.0100000 +comptonmethod=0 breitdirac_isa=1 breitdiracexponent=3 +detefficiency_isa=1 detefficiencytype=2 (0-1: linear, 2-3: quadratic) +detefficiency_a=-0.054826792 detefficiency_b=0.028062565 +lauediffuse_isa=1 +weight_isa=1 weighttype=0 (0: ^2, 1: , 2: Data Smoothed) +weightsmoothrmin=3.00000 weightsmoothwidth=100 weightsmoothcycles=600 +editsq_isa=0 editsqtype=0 add_sq=0.000000 mul_sq=1.00000 +editsqsmoothrmin=3.00000 editsqsmoothwidth=100 editsqsmoothcycles=600 +smoothdata_isa=0 smoothfunctype=0 smoothqmin=12.0000 smoothboxwidth=9 +interpolateqmin_isa=0 qmininterpolationtype=0 +dampfq_isa=0 dampfqtype=0 dampfqwidth=23.0000 + +##### SqGr_Optimization Setup +ftmethod=0 +## S(q) qmin=0.010000 qmax=27.000000 qgrid=0.000000 +## G(r) rmin=0.010000 rmax=60.000000 rgrid=0.010000 +## SqOptimization sqoptfunction=1 +optqmin=15.0000 optqmax=40.0000 optqgrid=0.000000 +optrmin=0.000000 optrmax=2.20000 optrgrid=0.0200000 +maxiter=20 relstep=0.000000 weighttype=0 weightfunc=0 +fitbkgmult_isa=0 fitsampmut_isa=1 fitpolariz_isa=1 +fitoblique_isa=0 fitfluores_isa=0 +fitrulandw_isa=0 fitenergya_isa=1 fitenergyb_isa=1 +fitsimurulandw_isa=1 fitDetEdepfluores_isa=0 fitDetEdepquadra_isa=0 +fitDetEdepspline_isa=0 fitDetTCoefElastic_isa=0 fitDetTCoefFluores_isa=0 +fitDetTcoefquadra_isa=0 fitDetTcoefspline_isa=0 + +##### Save&Plot Settings +datatype=GrData iqcorrtype=Int iqsimutype=SimuIq +sqcorrtype=Oblin sqtofqtype=DampFq +gropttype=OptFq miscdatatype=AtomASF +##### start data +#F si325_mesh_300k_nor_4-8.gr +#D Mon Apr 21 21:17:23 2008 +#C +#S 1 G(r) +#D +#L r(A) G(r) d_r d_Gr + 1.000000e-002 1.105784e-001 -7.539822e-004 1.802192e-003 + 2.000000e-002 2.199684e-001 -1.507964e-003 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-4.512584e+000 6.167377e-003 + 5.986000e+001 1.007820e-002 -4.513338e+000 6.167909e-003 + 5.987000e+001 6.952773e-003 -4.514092e+000 6.169643e-003 + 5.988000e+001 4.949644e-003 -4.514846e+000 6.172179e-003 + 5.989000e+001 4.055025e-003 -4.515600e+000 6.174928e-003 + 5.990000e+001 4.221840e-003 -4.516354e+000 6.177257e-003 + 5.991000e+001 5.372618e-003 -4.517108e+000 6.178626e-003 + 5.992000e+001 7.403240e-003 -4.517862e+000 6.178721e-003 + 5.993000e+001 1.018741e-002 -4.518615e+000 6.177519e-003 + 5.994000e+001 1.358172e-002 -4.519369e+000 6.175297e-003 + 5.995000e+001 1.743107e-002 -4.520123e+000 6.172568e-003 + 5.996000e+001 2.157437e-002 -4.520877e+000 6.169963e-003 + 5.997000e+001 2.585021e-002 -4.521631e+000 6.168083e-003 + 5.998000e+001 3.010246e-002 -4.522385e+000 6.167364e-003 + 5.999000e+001 3.418543e-002 -4.523139e+000 6.167972e-003 From a0c4f06cdc13767bee3cf14af65490a0cdaff97a Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Mon, 24 Nov 2025 21:19:07 -0500 Subject: [PATCH 10/14] add diffpy.structure to conda.txt --- requirements/conda.txt | 1 + 1 file changed, 1 insertion(+) diff --git a/requirements/conda.txt b/requirements/conda.txt index eacb3e1..6b826ba 100644 --- a/requirements/conda.txt +++ b/requirements/conda.txt @@ -1,2 +1,3 @@ numpy diffpy.srfit +diffpy.structure From 84304083b9b5778c5960c797f12e3dc2ec847dfa Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Mon, 24 Nov 2025 21:19:58 -0500 Subject: [PATCH 11/14] news --- news/pdf-pack.rst | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 news/pdf-pack.rst diff --git a/news/pdf-pack.rst b/news/pdf-pack.rst new file mode 100644 index 0000000..5620683 --- /dev/null +++ b/news/pdf-pack.rst @@ -0,0 +1,23 @@ +**Added:** + +* Add source code from ``diffpy.srfit.pdf`` to ``diffpy.cmipdf``. + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* From 19c6f4187cfeff7a73f046c6390beb904375f789 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Mon, 24 Nov 2025 21:20:50 -0500 Subject: [PATCH 12/14] fix header --- src/diffpy/cmipdf/__init__.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/diffpy/cmipdf/__init__.py b/src/diffpy/cmipdf/__init__.py index d73ef6d..7dbcdc1 100644 --- a/src/diffpy/cmipdf/__init__.py +++ b/src/diffpy/cmipdf/__init__.py @@ -13,7 +13,7 @@ # See LICENSE.rst for license information. # ############################################################################## -"""PDF calculation tools.""" +"""The code of the PDF pack of the diffpy.cmi package.""" __all__ = ["PDFGenerator", "DebyePDFGenerator", "PDFContribution", "PDFParser"] From b19a95b38efd485dbc2b5c295730d43acac820dd Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Mon, 24 Nov 2025 21:23:09 -0500 Subject: [PATCH 13/14] restore __init__ --- src/diffpy/cmipdf/__init__.py | 10 ++++++++-- 1 file changed, 8 insertions(+), 2 deletions(-) diff --git a/src/diffpy/cmipdf/__init__.py b/src/diffpy/cmipdf/__init__.py index 7dbcdc1..6b1395b 100644 --- a/src/diffpy/cmipdf/__init__.py +++ b/src/diffpy/cmipdf/__init__.py @@ -15,11 +15,17 @@ ############################################################################## """The code of the PDF pack of the diffpy.cmi package.""" -__all__ = ["PDFGenerator", "DebyePDFGenerator", "PDFContribution", "PDFParser"] - from diffpy.cmipdf.debyepdfgenerator import DebyePDFGenerator from diffpy.cmipdf.pdfcontribution import PDFContribution from diffpy.cmipdf.pdfgenerator import PDFGenerator from diffpy.cmipdf.pdfparser import PDFParser +# package version +from diffpy.cmipdf.version import __version__ # noqa + +__all__ = ["PDFGenerator", "DebyePDFGenerator", "PDFContribution", "PDFParser"] + +# silence the pyflakes syntax checker +assert __version__ or True + # End of file From a6dc73e6bb74dd1be7e0bbae7a77458ed0843c31 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Mon, 24 Nov 2025 21:24:57 -0500 Subject: [PATCH 14/14] add back user_filesystem fixture --- tests/conftest.py | 16 ++++++++++++++++ 1 file changed, 16 insertions(+) diff --git a/tests/conftest.py b/tests/conftest.py index ea09502..937867d 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -1,12 +1,28 @@ import importlib.resources +import json import logging from functools import lru_cache +from pathlib import Path import pytest logger = logging.getLogger(__name__) +@pytest.fixture +def user_filesystem(tmp_path): + base_dir = Path(tmp_path) + home_dir = base_dir / "home_dir" + home_dir.mkdir(parents=True, exist_ok=True) + cwd_dir = base_dir / "cwd_dir" + cwd_dir.mkdir(parents=True, exist_ok=True) + + home_config_data = {"username": "home_username", "email": "home@email.com"} + with open(home_dir / "diffpyconfig.json", "w") as f: + json.dump(home_config_data, f) + yield tmp_path + + # diffpy.structure @lru_cache() def has_diffpy_structure():

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zQ~b9YnPJo;y9|7q^80U25U`16J3e-pC)TSzPY z#Zvv}^#2n4ch9NG8kidyI{wXhA~yC`c(niGvNF;z<5B;4``7D>%laRH)34_LKbWRg zvE$Ibcu+x?nf@R+rFguRTl4VkXo!zp5P8ahfeDRwUiH{>GUdh+-$gi`;4Chw9jLBz z#*s*qzZrH!7>)qr&d9^r5WDpg4jF(^ih9l$zDh&XngT!JceS@Y4URb%zK}8z+)bHc z@Xh09Rm#H#IBPgI`8#_&&B}jY3Ps@nbQ_Xn`(I-CZ=78l{EX|@WrG3 zqUHXHoUh3W+BkjjX8($X|1|v<^7p?SLMv!*r0-~Bk4Gl0?`Ugj<7jDSfalCeL;vMP zDm+t1M_UIDT3W0B+DBt!Z$b`1D`#)>!^!ZA1^f4Ewm*#V4D<~xzPkBW6JM%-bzo*= zE%YZi$%Hr<=opyk=^2<9=$KiU=&0$KNa^TE$^RBEuJ%U85Pv|w5MT7=|14juVrE8W zJY&57l6_Hj|JsLV{U0)VMn)#4FWU2;@^2Xf8_QQr{X@pi@MWC;E@Pyp`yX`~>Hqxv z{;BtcEdFn@KVMkBBK%MJSHEAIU!(bljG2}03)=ioJqEfjX7iu&UvNDd zbYFVx|7`CI&dmOg`F`oKd@Wf2?1Sx#{rul$UqooeFM9N!@~^Rc8HJJcA7i0oqhnye90Kt{xP>N|1$sGM~?RTUpQoYh(Al9 zqM7>_82M{eR\n", + "pip install --user ipykernel\n", + "python -m ipykernel install --user --name=" + ] + }, + { + "cell_type": "markdown", + "id": "2", + "metadata": {}, + "source": [ + "You will now be able to select the new kernel and run the notebook. " + ] + }, + { + "cell_type": "markdown", + "id": "3", + "metadata": {}, + "source": [ + "## Import the relevant packages" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "4", + "metadata": {}, + "outputs": [], + "source": [ + "from pathlib import Path\n", + "import matplotlib as mpl\n", + "import matplotlib.pyplot as plt\n", + "import numpy as np\n", + "from scipy.optimize import least_squares\n", + "import typing\n", + "\n", + "from diffpy.utils.parsers.loaddata import loadData\n", + "from diffpy.srfit.fitbase import FitRecipe, FitContribution, Profile, FitResults\n", + "from diffpy.srfit.pdf import PDFGenerator, PDFParser\n", + "from diffpy.srfit.fitbase.parameterset import ParameterSet\n", + "from pyobjcryst import loadCrystal\n", + "from pyobjcryst.crystal import Crystal\n", + "\n", + "#We import the form factors. We will use this to fit the Pt nanoparticles as spherical particles.\n", + "import diffpy.srfit.pdf.characteristicfunctions\n", + "F = diffpy.srfit.pdf.characteristicfunctions" + ] + }, + { + "cell_type": "markdown", + "id": "5", + "metadata": {}, + "source": [ + "## Define helper functions\n", + "\n", + "\"Songsheng's helper functions are used, in the tutorial it is mentioned that the helper functions would be published soon - How should these be cited/referenced currently?\"\\\n", + "\"Where can the original code be found? We should write this\"\n", + "\n", + "\n", + "Normally these helper functions will not need to be modified and you can use them as is, but to solve some of the specific problems in the PDFttp book we will make small changes and additions to the recipe functions. The changes we have made will be highlighted in the code. \n", + "\n", + "\n", + "### Create Recipe\n", + "\n", + "Here a helper function is defined that creates a FitContribution and FitRecipe, taking the data and structure files as input. \\\n", + "Because we want to refine the calibrant and determine instrumental parameters, qdamp and qbroad are added as parameters to our recipe under _add_params_in_pg." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "6", + "metadata": {}, + "outputs": [], + "source": [ + "def _create_recipe(\n", + " equation: str,\n", + " crystals: typing.Dict[str, Crystal],\n", + " functions: typing.Dict[str, typing.Tuple[typing.Callable, typing.List[str]]],\n", + " profile: Profile,\n", + " fc_name: str = \"PDF\"\n", + ") -> FitRecipe:\n", + " \"\"\"Create the FitRecipe object.\n", + "\n", + " Parameters\n", + " ----------\n", + " equation :\n", + " The equation of G(r).\n", + " crystals :\n", + " A mapping from the name of variable in the equation to the crystal structure for PDF calculation.\n", + " functions :\n", + " A mapping from the name of variable in the equation to the python function for PDF calculation.\n", + " The first argument of the function is the array of r, the other arguments are the parameters.\n", + " profile :\n", + " The data profile that contains both the metadata and the data.\n", + " fc_name :\n", + " The name of the FitContribution in the FitRecipe. Default \"PDF\".\n", + "\n", + " Returns\n", + " -------\n", + " A FitRecipe object.\n", + " \"\"\"\n", + " fr = FitRecipe()\n", + " fc = FitContribution(fc_name)\n", + " for name, crystal in crystals.items():\n", + " pg = PDFGenerator(name)\n", + " pg.setStructure(crystal, periodic=True)\n", + " fc.addProfileGenerator(pg)\n", + " for name, (f, argnames) in functions.items():\n", + " fc.registerFunction(f, name=name, argnames=argnames)\n", + " fc.setEquation(equation)\n", + " fc.setProfile(profile, xname=\"r\", yname=\"G\", dyname=\"dG\")\n", + " fr.addContribution(fc)\n", + " return fr\n", + "\n", + "\n", + "def _get_tags(phase: str, param: str) -> typing.List[str]:\n", + " \"\"\"Get the tag names.\n", + "\n", + " Parameters\n", + " ----------\n", + " phase\n", + " param\n", + "\n", + " Returns\n", + " -------\n", + "\n", + " \"\"\"\n", + " return [param, phase, \"{}_{}\".format(phase, param)]\n", + "\n", + "\n", + "def _get_name(*args: str) -> str:\n", + " \"\"\"Get the name of the variable.\n", + "\n", + " Parameters\n", + " ----------\n", + " args\n", + "\n", + " Returns\n", + " -------\n", + "\n", + " \"\"\"\n", + " return \"_\".join(args)\n", + "\n", + "\n", + "def _rename_par(name: str, atoms: list) -> str:\n", + " \"\"\"Rename of the name of a parameter by replacing the index of the atom in the name by the label of\n", + " the atom and revert the order of coordinates and atom name.\n", + "\n", + " Used for the space group constrained parameters. For example, \"x_0\" where atom index 0 is Ni will become\n", + " \"Ni0_x\" after renamed. If the name can not renamed, return the original name.\n", + "\n", + " Parameters\n", + " ----------\n", + " name\n", + " atoms\n", + "\n", + " Returns\n", + " -------\n", + "\n", + " \"\"\"\n", + " parts = name.split(\"_\")\n", + " np = len(parts)\n", + " na = len(atoms)\n", + " if np > 1 and parts[1].isdigit() and -1 < int(parts[1]) < na:\n", + " parts[1] = atoms[int(parts[1])].name\n", + " parts = parts[::-1]\n", + " return \"_\".join(parts)\n", + "\n", + "\n", + "def _add_params_in_pg(recipe: FitRecipe, pg: PDFGenerator) -> None:\n", + " \"\"\"Add parameters in the PDFGenerator.\n", + "\n", + " Parameters\n", + " ----------\n", + " recipe\n", + " pg\n", + "\n", + " Returns\n", + " -------\n", + "\n", + " \"\"\"\n", + " name: str = pg.name\n", + " recipe.addVar(\n", + " pg.scale,\n", + " name=_get_name(name, \"scale\"),\n", + " value=SCALE_I,\n", + " fixed=True,\n", + " tags=_get_tags(name, \"scale\")\n", + " ).boundRange(0.)\n", + " recipe.addVar( #Here we add Qdamp as a variable\n", + " pg.qdamp,\n", + " name=_get_name(name, \"qdamp\"), \n", + " value=QDAMP_I, \n", + " fixed=True,\n", + " tags=_get_tags(name, \"qdamp\")\n", + " ).boundRange(0.)\n", + " recipe.addVar( #Here we add Qbroad as a variable\n", + " pg.qbroad,\n", + " name=_get_name(name, \"qbroad\"), \n", + " value=QBROAD_I, \n", + " fixed=True,\n", + " tags=_get_tags(name, \"qbroad\")\n", + " ).boundRange(0.) \n", + " recipe.addVar(\n", + " pg.delta2,\n", + " name=_get_name(name, \"delta2\"),\n", + " value=DELTA2_I,\n", + " fixed=True,\n", + " tags=_get_tags(name, \"delta2\")\n", + " ).boundRange(0.)\n", + " latpars = pg.phase.sgpars.latpars\n", + " for par in latpars:\n", + " recipe.addVar(\n", + " par,\n", + " name=_get_name(name, par.name),\n", + " fixed=True,\n", + " tags=_get_tags(name, \"lat\")\n", + " ).boundRange(0.)\n", + " atoms: typing.List[ParameterSet] = pg.phase.getScatterers()\n", + " for atom in atoms:\n", + " par = atom.Biso\n", + " recipe.addVar(\n", + " par,\n", + " name=_get_name(name, atom.name, \"Biso\"),\n", + " value=BISO_I,\n", + " fixed=True,\n", + " tags=_get_tags(name, \"adp\")\n", + " ).boundRange(0.)\n", + " xyzpars = pg.phase.sgpars.xyzpars\n", + " for par in xyzpars:\n", + " par_name = _rename_par(par.name, atoms)\n", + " recipe.addVar(\n", + " par,\n", + " name=_get_name(name, par_name),\n", + " fixed=True,\n", + " tags=_get_tags(name, \"xyz\")\n", + " )\n", + " return\n", + "\n", + "\n", + "def _add_params_in_fc(\n", + " recipe: FitRecipe,\n", + " fc: FitContribution,\n", + " names: typing.List[str],\n", + " tags: typing.List[str]\n", + ") -> None:\n", + " \"\"\"Add parameters in the FitContribution.\n", + "\n", + " Parameters\n", + " ----------\n", + " recipe\n", + " fc\n", + " names\n", + " tags\n", + "\n", + " Returns\n", + " -------\n", + "\n", + " \"\"\"\n", + " for name in names:\n", + " par = getattr(fc, name)\n", + " recipe.addVar(\n", + " par,\n", + " value=100.,\n", + " fixed=True,\n", + " tags=tags\n", + " )\n", + " return\n", + "\n", + "\n", + "def _initialize_recipe(\n", + " recipe: FitRecipe,\n", + " functions: typing.Dict[str, typing.Tuple[typing.Callable, typing.List[str]]],\n", + " crystals: typing.Dict[str, Crystal],\n", + " fc_name: str = \"PDF\"\n", + ") -> None:\n", + " \"\"\"Initialize the FitRecipe object with variables.\n", + "\n", + " The parameters are the scale of the PDF, the delta2 parameter in the correction of correlated motions,\n", + " the atomic displacement parameters (ADPs) of the symmetric unique atoms, the x, y, z positions of the\n", + " symmetric unique atoms under the constraint of the symmetry and the parameters in the functions registered\n", + " in the FitContribution.\n", + "\n", + " Parameters\n", + " ----------\n", + " recipe\n", + " functions\n", + " crystals\n", + " fc_name\n", + "\n", + " Returns\n", + " -------\n", + "\n", + " \"\"\"\n", + " fc: FitContribution = getattr(recipe, fc_name)\n", + " for name, (_, argnames) in functions.items():\n", + " _add_params_in_fc(recipe, fc, argnames[1:], tags=[name])\n", + " for name in crystals.keys():\n", + " pg: PDFGenerator = getattr(fc, name)\n", + " _add_params_in_pg(recipe, pg)\n", + " recipe.clearFitHooks()\n", + " return\n", + "\n", + "\n", + "def create_recipe_from_files(\n", + " equation: str,\n", + " cif_files: typing.Dict[str, str],\n", + " functions: typing.Dict[str, typing.Tuple[typing.Callable, typing.List[str]]],\n", + " data_file: typing.Dict[str, str],\n", + " meta_data: typing.Dict[str, typing.Union[str, int, float]] = None,\n", + " fc_name: str = \"PDF\"\n", + ") -> FitRecipe:\n", + " \"\"\"Create the FitRecipe object.\n", + "\n", + " Parameters\n", + " ----------\n", + " equation :\n", + " The equation of G(r).\n", + " cif_files :\n", + " A mapping from the name of variable in the equation to cif files of the crystal structure for PDF\n", + " calculation.\n", + " functions :\n", + " A mapping from the name of variable in the equation to the python function for PDF calculation.\n", + " The first argument of the function is the array of r, the other arguments are the parameters.\n", + " data_file :\n", + " The data file that be loaded into the data profile that contains both the metadata and the data.\n", + " meta_data :\n", + " Additional metadata to add into the data profile.\n", + " fc_name :\n", + " The name of the FitContribution in the FitRecipe. Default \"PDF\".\n", + "\n", + " Returns\n", + " -------\n", + " A FitRecipe object.\n", + " \"\"\"\n", + " if meta_data is None:\n", + " meta_data = {}\n", + " crystals = {n: loadCrystal(f) for n, f in cif_files.items()}\n", + " pp = PDFParser()\n", + " pp.parseFile(data_file)\n", + " profile = Profile()\n", + " profile.loadParsedData(pp)\n", + " profile.meta.update(meta_data)\n", + " recipe = _create_recipe(equation, crystals, functions, profile, fc_name=fc_name)\n", + " _initialize_recipe(recipe, functions, crystals, fc_name=fc_name)\n", + " return recipe" + ] + }, + { + "cell_type": "markdown", + "id": "7", + "metadata": {}, + "source": [ + "### Define Optimize function\n", + "\n", + "Here, the parameters in the FitRecipe are optimized with a least square regression. This helper function is not modified and you do not need to go through it." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "8", + "metadata": {}, + "outputs": [], + "source": [ + "def optimize_params(\n", + " recipe: FitRecipe,\n", + " steps: typing.List[typing.List[str]],\n", + " rmin: float = None,\n", + " rmax: float = None,\n", + " rstep: float = None,\n", + " print_step: bool = True,\n", + " fc_name: str = \"PDF\",\n", + " **kwargs\n", + ") -> None:\n", + " \"\"\"Optimize the parameters in the FitRecipe object using least square regression.\n", + "\n", + " Parameters\n", + " ----------\n", + " recipe :\n", + " The FitRecipe object.\n", + " steps :\n", + " A list of lists of parameter names in the recipe. They will be free and refined one batch after another.\n", + " Usually, the scale, lattice should be refined before the APD and XYZ.\n", + " rmin :\n", + " The minimum r in the range for refinement. If None, use the minimum r in the data.\n", + " rmax :\n", + " The maximum r in the range for refinement. If None, use the maximum r in the data.\n", + " rstep :\n", + " The step of r in the range for refinement. If None, use the step of r in the data.\n", + " print_step :\n", + " If True, print out the refinement step. Default True.\n", + " fc_name :\n", + " The name of the FitContribution in the FitRecipe. Default \"PDF\".\n", + " kwargs :\n", + " The kwargs for the `scipy.optimize.least_square`.\n", + "\n", + " Returns\n", + " -------\n", + " None.\n", + " \"\"\"\n", + " n = len(steps)\n", + " fc: FitContribution = getattr(recipe, fc_name)\n", + " p: Profile = fc.profile\n", + " p.setCalculationRange(xmin=rmin, xmax=rmax, dx=rstep)\n", + " for step in steps:\n", + " recipe.fix(*step)\n", + " for i, step in enumerate(steps):\n", + " recipe.free(*step)\n", + " if print_step:\n", + " print(\n", + " \"Step {} / {}: refine {}\".format(\n", + " i + 1, n, \", \".join(recipe.getNames())\n", + " ),\n", + " end=\"\\r\"\n", + " )\n", + " least_squares(recipe.residual, recipe.getValues(), bounds=recipe.getBounds2(), **kwargs)\n", + " return\n" + ] + }, + { + "cell_type": "markdown", + "id": "9", + "metadata": {}, + "source": [ + "### Define visualize fits\n", + "This function will plot the data, the fit, and the difference curve. This is realized using the matplotlib.pyplot package. As this helper function is not modified, you do not need to go through it." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "10", + "metadata": {}, + "outputs": [], + "source": [ + "def visualize_fits(recipe: FitRecipe, xlim: typing.Tuple = None, fc_name: str = \"PDF\") -> None:\n", + " \"\"\"Visualize the fits in the FitRecipe object.\n", + "\n", + " Parameters\n", + " ----------\n", + " recipe :\n", + " The FitRecipe object.\n", + " xlim :\n", + " The boundary of the x to show in the plot.\n", + " fc_name :\n", + " The name of the FitContribution in the FitRecipe. Default \"PDF\".\n", + "\n", + " Returns\n", + " -------\n", + " None.\n", + " \"\"\"\n", + " # get data\n", + " fc = getattr(recipe, fc_name)\n", + " r = fc.profile.x\n", + " g = fc.profile.y\n", + " gcalc = fc.profile.ycalc\n", + " if xlim is not None:\n", + " sel = np.logical_and(r >= xlim[0], r <= xlim[1])\n", + " r = r[sel]\n", + " g = g[sel]\n", + " gcalc = gcalc[sel]\n", + " gdiff = g - gcalc\n", + " diffzero = -0.8 * np.max(g) * np.ones_like(g)\n", + " # plot figure\n", + " _, ax = plt.subplots()\n", + " ax.plot(r, g, 'bo', label=\"G(r) Data\")\n", + " ax.plot(r, gcalc, 'r-', label=\"G(r) Fit\")\n", + " ax.plot(r, gdiff + diffzero, 'g-', label=\"G(r) Diff\")\n", + " ax.plot(r, diffzero, 'k-')\n", + " ax.set_xlabel(r\"$r (\\AA)$\")\n", + " ax.set_ylabel(r\"$G (\\AA^{-2})$\")\n", + " ax.legend(loc=1)\n", + " plt.show()\n", + " return" + ] + }, + { + "cell_type": "markdown", + "id": "11", + "metadata": {}, + "source": [ + "### Save results in files\n", + "This helper function will save optimized FitRecipe to a specified path. This function is not modified and you do not need to go through it." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "12", + "metadata": {}, + "outputs": [], + "source": [ + "def save_results(\n", + " recipe: FitRecipe,\n", + " directory: str,\n", + " file_stem: str,\n", + " pg_names: typing.List[str] = None,\n", + " fc_name: str = \"PDF\"\n", + ") -> None:\n", + " \"\"\"Save the parameters, fits and structures in the FitRecipe object.\n", + "\n", + " Parameters\n", + " ----------\n", + " recipe :\n", + " The FitRecipe object.\n", + " directory :\n", + " The directory to output the files.\n", + " file_stem :\n", + " The stem of the filename.\n", + " pg_names :\n", + " The name of the PDFGenerators (it will also be the name of the structures) to save. If None, not to save.\n", + " fc_name\n", + " The name of the FitContribution in the FitRecipe. Default \"PDF\".\n", + " Returns\n", + " -------\n", + " None.\n", + " \"\"\"\n", + " d_path = Path(directory)\n", + " d_path.mkdir(parents=True, exist_ok=True)\n", + " f_path = d_path.joinpath(file_stem)\n", + " fr = FitResults(recipe)\n", + " fr.saveResults(str(f_path.with_suffix(\".res\")))\n", + " fc: FitContribution = getattr(recipe, fc_name)\n", + " profile: Profile = fc.profile\n", + " profile.savetxt(str(f_path.with_suffix(\".fgr\")))\n", + " if pg_names is not None:\n", + " for pg_name in pg_names:\n", + " pg: PDFGenerator = getattr(fc, pg_name)\n", + " stru: Crystal = pg.stru\n", + " cif_path = f_path.with_name(\n", + " \"{}_{}\".format(f_path.stem, pg_name)\n", + " ).with_suffix(\".cif\")\n", + " with cif_path.open(\"w\") as f:\n", + " stru.CIFOutput(f)\n", + " return" + ] + }, + { + "cell_type": "markdown", + "id": "13", + "metadata": {}, + "source": [ + "## Determine Q$_{damp}$ and Q$_{broad}$ from Ni standard\n", + "### Import data\n", + "We specify the path for our data files. If your directory structure follows the one from the pdfttp_data, this will be two directories up in a folder called data. The PDF file will have the .gr extension while the structure file will have a .cif extension. " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "14", + "metadata": {}, + "outputs": [], + "source": [ + "DPATH = '../../data/'\n", + "\n", + "GR_FILE = DPATH + 'Ni.gr'\n", + "CIF_FILE = DPATH + 'Ni.cif'" + ] + }, + { + "cell_type": "markdown", + "id": "15", + "metadata": {}, + "source": [ + "### Initial values\n", + "\n", + "We define initial guess values to use in our recipe." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "16", + "metadata": {}, + "outputs": [], + "source": [ + "SCALE_I = 0.4\n", + "BISO_I = 0.02\n", + "DELTA2_I = 2\n", + "QDAMP_I = 0.04\n", + "QBROAD_I = 0.02" + ] + }, + { + "cell_type": "markdown", + "id": "17", + "metadata": {}, + "source": [ + "### Fit Ni - short range\n", + "We create our recipe, which is easily done with the helper function we defined. The function needs a model, the structure files, functions used in the model if any, and the data file.\\\n", + "Here, our model is \"Ni\", which is the crystal structure we imported above. For the Ni calibrant we have no additional functions, and we just need to input the PDF data file to finish our recipe.\\\n", + "When our recipe is made, we can show its parameters by typing recipe.show(). " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "18", + "metadata": {}, + "outputs": [], + "source": [ + "recipe = create_recipe_from_files(\n", + " \"Ni\",\n", + " cif_files={\"Ni\": CIF_FILE},\n", + " functions={},\n", + " data_file=GR_FILE,\n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "19", + "metadata": {}, + "outputs": [], + "source": [ + "recipe.show()" + ] + }, + { + "cell_type": "markdown", + "id": "20", + "metadata": {}, + "source": [ + "We optimize our recipe with the optimize_params helper function. This is done in two steps, first the scale and lattice parameters are refined, next the ADPs, Qdamp, and delta2. We will first do the optimization in the local r-range, i.e. from 1.5 Å to 20 Å." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "21", + "metadata": {}, + "outputs": [], + "source": [ + "optimize_params(\n", + " recipe,\n", + " [\n", + " [\"Ni_scale\", \"Ni_lat\"], \n", + " [\"Ni_adp\", 'Ni_qdamp',\"Ni_delta2\"]\n", + " ],\n", + " rmin=1.5,\n", + " rmax=20.0,\n", + " ftol=1e-4\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "22", + "metadata": {}, + "source": [ + "We can look at our fits by using the visualize_fits helper functions. This will plot our refinement. " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "23", + "metadata": {}, + "outputs": [], + "source": [ + "visualize_fits(recipe)" + ] + }, + { + "cell_type": "markdown", + "id": "24", + "metadata": {}, + "source": [ + "Finally, when we are satisfied with the fit, we can save the results from our refined recipe with the save_results helper function. We will save this in a folder Results/Ni and name our fit \"Ni_short_r\". This function will save a .fgr, .res, and .cif file." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "25", + "metadata": {}, + "outputs": [], + "source": [ + "save_results(recipe, \"Results/Ni\", \"Ni_short_r\", [\"Ni\"])" + ] + }, + { + "cell_type": "markdown", + "id": "26", + "metadata": {}, + "source": [ + "We can open the .res file, which contain the residuals of the fit and the optimized parameters. " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "27", + "metadata": {}, + "outputs": [], + "source": [ + "!cat \"./Results/Ni/Ni_short_r.res\"" + ] + }, + { + "cell_type": "markdown", + "id": "28", + "metadata": {}, + "source": [ + "### Fit Ni - full range\n", + "When we have a good fit for our data in a small range, we can increase the fit to the whole range. We will use the initializeRecipe function from diffpy to load the refined parameter values from the short range fit. " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "29", + "metadata": {}, + "outputs": [], + "source": [ + "recipe = create_recipe_from_files(\n", + " \"Ni\",\n", + " cif_files={\"Ni\": CIF_FILE},\n", + " functions={},\n", + " data_file=GR_FILE,\n", + ")\n", + "\n", + "from diffpy.srfit.fitbase.fitresults import initializeRecipe\n", + "\n", + "initializeRecipe(recipe, \"./Results/Ni/Ni_short_r.res\")" + ] + }, + { + "cell_type": "markdown", + "id": "30", + "metadata": {}, + "source": [ + "We do the optimization as above, but now we include the Q$_{broad}$ parameter." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "31", + "metadata": {}, + "outputs": [], + "source": [ + "optimize_params(\n", + " recipe,\n", + " [\n", + " [\"Ni_scale\", \"Ni_lat\"], \n", + " [\"Ni_adp\", 'Ni_qdamp',\"Ni_delta2\"],\n", + " ['Ni_qbroad']\n", + " ],\n", + " rmin=1.6,\n", + " rmax=50.0,\n", + " ftol=1e-4\n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "32", + "metadata": {}, + "outputs": [], + "source": [ + "visualize_fits(recipe)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "33", + "metadata": {}, + "outputs": [], + "source": [ + "save_results(recipe, \"Results/Ni\", \"Ni_full_r\", [\"Ni\"])" + ] + }, + { + "cell_type": "markdown", + "id": "34", + "metadata": {}, + "source": [ + "We want to save the refined values of the instrumental parameters, 'qdamp' and 'qbroad' so we can use them in our Pt fit." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "35", + "metadata": {}, + "outputs": [], + "source": [ + "for index,name in enumerate(recipe.names):\n", + " if 'qdamp' in name:\n", + " QDAMP_Ni = recipe.values[index]\n", + " if 'qbroad' in name:\n", + " QBROAD_Ni = recipe.values[index]\n", + "\n", + "print(f\" From the refinement of the Ni calibrant qdamp = {QDAMP_Ni:.4f}, and qbroad = {QBROAD_Ni:.4f}\")" + ] + }, + { + "cell_type": "markdown", + "id": "36", + "metadata": {}, + "source": [ + "## Pt NPs\n", + "\n", + "We import the data and structure files." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "37", + "metadata": {}, + "outputs": [], + "source": [ + "GR_FILE_Pt = DPATH + 'Pt-nanoparticles.gr'\n", + "CIF_FILE_Pt = DPATH + 'Pt.cif'" + ] + }, + { + "cell_type": "markdown", + "id": "38", + "metadata": {}, + "source": [ + "We create our recipe. Because we now have nanoparticles, the model will be the crystal structure of Pt multiplied with a spherical characteristic function that will damp the PDF. " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "39", + "metadata": {}, + "outputs": [], + "source": [ + "recipe = create_recipe_from_files(\n", + " \"sphere * Pt\",\n", + " cif_files={\"Pt\": CIF_FILE_Pt},\n", + " functions={\"sphere\": (F.sphericalCF, [\"r\", \"Pt_size\"])},\n", + " data_file=GR_FILE_Pt,\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "40", + "metadata": {}, + "source": [ + "We define the values of QDAMP and QBROAD to the refined ones from the Ni calibrant. " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "41", + "metadata": {}, + "outputs": [], + "source": [ + "recipe.Pt_qdamp.setValue(QDAMP_Ni)\n", + "recipe.Pt_qbroad.setValue(QBROAD_Ni)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "42", + "metadata": {}, + "outputs": [], + "source": [ + "recipe.show()" + ] + }, + { + "cell_type": "markdown", + "id": "43", + "metadata": {}, + "source": [ + "We perform the refinement by optimizing as for Ni, but now we will also refine the new parameter \"Pt_size\", the size of the nanoparticles." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "44", + "metadata": {}, + "outputs": [], + "source": [ + "optimize_params(\n", + " recipe,\n", + " [\n", + " [\"Pt_scale\", \"Pt_lat\"], \n", + " [\"Pt_adp\", \"Pt_delta2\"], \n", + " [\"Pt_size\"]\n", + " ],\n", + " rmin=1.6,\n", + " rmax=20.0,\n", + " ftol=1e-4\n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "45", + "metadata": {}, + "outputs": [], + "source": [ + "visualize_fits(recipe)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "46", + "metadata": {}, + "outputs": [], + "source": [ + "save_results(recipe, \"Results/Pt\", \"Pt_short_r\", [\"Pt\"])" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "47", + "metadata": {}, + "outputs": [], + "source": [ + "!cat \"./Results/Pt/Pt_short_r.res\"" + ] + }, + { + "cell_type": "markdown", + "id": "48", + "metadata": {}, + "source": [ + "### Pt Full range fit\n", + "We extend the fitting range and repeat the procedure of creating our recipe, optimizing, visualizing and saving the results." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "49", + "metadata": {}, + "outputs": [], + "source": [ + "recipe = create_recipe_from_files(\n", + " \"sphere * Pt\",\n", + " cif_files={\"Pt\": CIF_FILE_Pt},\n", + " functions={\"sphere\": (F.sphericalCF, [\"r\", \"Pt_size\"])},\n", + " data_file=GR_FILE_Pt\n", + ")\n", + "\n", + "\n", + "initializeRecipe(recipe, \"./Results/Pt/Pt_short_r.res\")\n", + "\n", + "optimize_params(\n", + " recipe,\n", + " [\n", + " [\"Pt_scale\", \"Pt_lat\"], \n", + " [\"Pt_adp\", \"Pt_delta2\"], \n", + " [\"Pt_size\"]\n", + " ],\n", + " rmin=1.6,\n", + " rmax=50,\n", + " ftol=1e-4\n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "50", + "metadata": {}, + "outputs": [], + "source": [ + "visualize_fits(recipe)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "51", + "metadata": {}, + "outputs": [], + "source": [ + "save_results(recipe, \"Results/Pt\", \"Pt_full_r\", [\"Pt\"])" + ] + }, + { + "cell_type": "markdown", + "id": "52", + "metadata": {}, + "source": [ + "We print the results of the fitting:" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "53", + "metadata": {}, + "outputs": [], + "source": [ + "!cat \"./Results/Pt/Pt_full_r.res\"" + ] + }, + { + "cell_type": "markdown", + "id": "54", + "metadata": {}, + "source": [ + "# Import the helper functions from python module\n", + "\n", + "Instead of having to copy the helper functions into our jupyter notebook as we did in the beginning, we can load them in from a python module and just call them when we need. We have saved all the helper functions in the python module \"helper_functions.py\", located in the same folder as this notebook. This module is imported." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "55", + "metadata": {}, + "outputs": [], + "source": [ + "import helper_functions" + ] + }, + { + "cell_type": "markdown", + "id": "56", + "metadata": {}, + "source": [ + "To run any of the helper functions we have to write \"helper_functions.\" in front of the function we want to import. This makes it possible to run all the same functions as before, e.g. the create_recipe_from_files, the optimize_params, and the visualize_fits." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "57", + "metadata": {}, + "outputs": [], + "source": [ + "recipe = helper_functions.create_recipe_from_files(\n", + " \"Ni\",\n", + " cif_files={\"Ni\": CIF_FILE},\n", + " functions={},\n", + " data_file=GR_FILE,\n", + ")\n", + "\n", + "helper_functions.optimize_params(\n", + " recipe,\n", + " [\n", + " [\"Ni_scale\", \"Ni_lat\"], \n", + " [\"Ni_adp\", 'Ni_qdamp',\"Ni_delta2\"]\n", + " ],\n", + " rmin=1.5,\n", + " rmax=20.0,\n", + " ftol=1e-4\n", + ")\n", + "\n", + "helper_functions.visualize_fits(recipe)" + ] + }, + { + "cell_type": "markdown", + "id": "58", + "metadata": {}, + "source": [ + "If you need to make changes to one of the helper functions it has to be copied into the notebook, but for the helper functions that are not modified, importing them this way saves lines in the code and make it cleaner." + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "py37", + "language": "python", + "name": "py37" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.7.13" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/docs/examples/pdf/fitNi/solutions/diffpy-cmi/fitNPPt.py b/docs/examples/pdf/fitNi/solutions/diffpy-cmi/fitNPPt.py new file mode 100644 index 0000000..f00afb4 --- /dev/null +++ b/docs/examples/pdf/fitNi/solutions/diffpy-cmi/fitNPPt.py @@ -0,0 +1,367 @@ +"""Please see notes in Chapter 3 of the 'PDF to the People' book for +additional explanation of the code. + +This Diffpy-CMI script will carry out a structural refinement of a +measured PDF from nanocrystalline platinum. It is the same refinement +as is done using PDFgui in this chapter of the book, only this time +using Diffpy-CMI. It is required that "fitBulkNi.py" be run prior to +running this example! +""" + +import re + +# 1: Import relevant system packages that we will need... +from pathlib import Path + +import matplotlib.pyplot as plt +import numpy as np +from bg_mpl_stylesheets.styles import all_styles +from scipy.optimize import least_squares + +# ... and the relevant CMI packages +from diffpy.srfit.fitbase import ( + FitContribution, + FitRecipe, + FitResults, + Profile, +) +from diffpy.srfit.pdf import PDFGenerator, PDFParser +from diffpy.srfit.pdf.characteristicfunctions import sphericalCF +from diffpy.srfit.structure import constrainAsSpaceGroup +from diffpy.structure.parsers import getParser + +plt.style.use(all_styles["bg-style"]) +# Config ############################## +# 2: Give a file path to where your PDF (.gr) and structure (.cif) files +# are located. +PWD = Path(__file__).parent.absolute() +DPATH = PWD.parent.parent / "data" + +# 3: Give an identifying name for the refinement. +FIT_ID = "Fit_Pt_NP" + +# 4: Specify the names of the input PDF and CIF files. +GR_NAME = "Pt-nanoparticles.gr" +CIF_NAME = "Pt.cif" + +# Experimental PDF Config ###################### +# 5: Specify the min, max, and step r-values of +# the PDF (that we want to fit over) +# also, specify the Q_max and Q_min values used to reduce the PDF. +PDF_RMIN = 1.5 +PDF_RMAX = 50 +PDF_RSTEP = 0.01 +QMAX = 25 +QMIN = 0.1 + +# PDF initialize refinable variables ############# +# 6: We explicitly specify the lattice parameters, scale, +# isotropic thermal parameters, and a correlated motion parameter. +CUBICLAT_I = 3.9 +SCALE_I = 0.6 +UISO_I = 0.01 +DELTA2_I = 4 + +# 7: For the nanoparticle (NP) case, also provide an initial guess +# for the average crystallite size, in Angstrom. +PSIZE_I = 40 + +# 8: First, let's read the fit results from the Ni fit. +# We parse out the refined values of Q_damp and Q_broad, +# instrumental parameters which will be fixed in this fit. +# This is a bit of python input/output and regular expression +# parsing, which we won't cover here. +RESDIR = PWD / "res" +NIBASENAME = "Fit_Ni_Bulk" + +RES_FILE = RESDIR / f"{NIBASENAME}.res" + +if RES_FILE.exists(): + with open(RES_FILE, "r") as file: + for line in file: + if line.split(" ")[0] == "Calib_Qbroad": + QBROAD_I = float(re.split(" +", line)[1]) + elif line.split(" ")[0] == "Calib_Qdamp": + QDAMP_I = float(re.split(" +", line)[1]) +else: + print("Ni example does not appear to be run\n") + print("The Ni example refines instrument parameters\n") + print("The instrument parameters are necessary to run this fit\n") + print("Please run the Ni example first\n") + +# If we want to run using multiprocessors, we can switch this to 'True'. +# This requires that the 'psutil' python package installed. +RUN_PARALLEL = False + + +# Functions that will carry out the refinement ################## +# 9: We define a function 'make_recipe' to make the recipe that +# the fit will follow. +def make_recipe(cif_path, dat_path): + """Creates and returns a Fit Recipe object. + + Parameters + ---------- + cif_path : string, The full path to the structure CIF file to load. + dat_path : string, The full path to the PDF data to be fit. + + Returns + ---------- + recipe : The initialized Fit Recipe object using the datname and + structure path provided. + """ + # 10: Create a CIF file parsing object, parse and load the structure, and + # grab the space group name. + p_cif = getParser("cif") + stru1 = p_cif.parseFile(cif_path) + sg = p_cif.spacegroup.short_name + + # 11: Create a Profile object for the experimental dataset and + # tell this profile the range and mesh of points in r-space. + profile = Profile() + parser = PDFParser() + parser.parseFile(dat_path) + profile.loadParsedData(parser) + profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP) + + # 12: Create a PDF Generator object for a periodic structure model. + generator_crystal1 = PDFGenerator("G1") + generator_crystal1.setStructure(stru1, periodic=True) + + # 13: Create a Fit Contribution object. + contribution = FitContribution("crystal") + contribution.addProfileGenerator(generator_crystal1) + + # If you have a multi-core computer (you probably do), run your + # refinement in parallel! + if RUN_PARALLEL: + try: + import multiprocessing + from multiprocessing import Pool + + import psutil + + syst_cores = multiprocessing.cpu_count() + cpu_percent = psutil.cpu_percent() + avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores)) + ncpu = int(np.max([1, avail_cores])) + pool = Pool(processes=ncpu) + generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map) + except ImportError: + print( + "\nYou don't appear to have the necessary packages for " + "parallelization" + ) + + # 14: Set the Fit Contribution profile to the Profile object. + contribution.setProfile(profile, xname="r") + + # 15: Set an equation, based on your PDF generators. Here we add an extra + # layer of complexity, incorporating 'f' into our equation. This new term + # incorporates the effect of finite crystallite size damping on our PDF + # model. In this case we use a function which models a + # spherical NP 'sphericalCF'. + contribution.registerFunction(sphericalCF, name="f") + contribution.setEquation("s1*G1*f") + + # 16: Create the Fit Recipe object that holds all the details of the fit. + recipe = FitRecipe() + recipe.addContribution(contribution) + + # 17: Initialize the instrument parameters, Q_damp and Q_broad, and + # assign Q_max and Q_min. + generator_crystal1.qdamp.value = QDAMP_I + generator_crystal1.qbroad.value = QBROAD_I + generator_crystal1.setQmax(QMAX) + generator_crystal1.setQmin(QMIN) + + # 18: Add, initialize, and tag variables in the Fit Recipe object. + # In this case we also add 'psize', which is the NP size. + recipe.addVar(contribution.s1, SCALE_I, tag="scale") + recipe.addVar(contribution.psize, PSIZE_I, tag="psize") + + # 19: Use the srfit function 'constrainAsSpaceGroup' to constrain + # the lattice and ADP parameters according to the Fm-3m space group. + spacegroupparams = constrainAsSpaceGroup(generator_crystal1.phase, sg) + for par in spacegroupparams.latpars: + recipe.addVar( + par, value=CUBICLAT_I, fixed=False, name="fcc_Lat", tag="lat" + ) + for par in spacegroupparams.adppars: + recipe.addVar( + par, value=UISO_I, fixed=False, name="fcc_Uiso", tag="adp" + ) + + # 20: Add delta, but not instrumental parameters to Fit Recipe. + # The instrumental parameters will remain fixed at values obtained from + # the Ni calibrant in our previous example. As we have not added them + # through recipe.addVar, they cannot be refined. + recipe.addVar( + generator_crystal1.delta2, name="Pt_Delta2", value=DELTA2_I, tag="d2" + ) + + # 21: Return the Fit Recipe object to be optimized. + return recipe + + # End of function + + +# 22 We create a useful function 'plot_results' for writing a plot of the fit +# to disk. +def plot_results(recipe, fig_name): + """Creates plots of the fitted PDF and residual, and writes them to + disk as *.pdf files. + + Parameters + ---------- + recipe : The optimized Fit Recipe object containing the PDF data + we wish to plot. + fig_name : Path object, the full path to the figure file to create. + + Returns + ---------- + None + """ + if not isinstance(fig_name, Path): + fig_name = Path(fig_name) + + plt.clf() + plt.close("all") + # Get an array of the r-values we fitted over. + r = recipe.crystal.profile.x + + # Get an array of the observed PDF. + g = recipe.crystal.profile.y + + # Get an array of the calculated PDF. + gcalc = recipe.crystal.profile.ycalc + + # Make an array of identical shape as g which is offset from g. + diffzero = -0.65 * max(g) * np.ones_like(g) + + # Calculate the residual (difference) array and offset it vertically. + diff = g - gcalc + diffzero + + # Create a figure and an axis on which to plot + fig, ax1 = plt.subplots(1, 1) + + # Plot the difference offset line + ax1.plot(r, diffzero, lw=1.0, ls="--", c="black") + + # Plot the measured data + ax1.plot( + r, + g, + ls="None", + marker="o", + ms=5, + mew=0.2, + mfc="None", + label="G(r) Data", + ) + + # Plot the calculated data + ax1.plot(r, gcalc, lw=1.3, label="G(r) Fit") + + # Plot the difference + ax1.plot(r, diff, lw=1.2, label="G(r) diff") + + # Let's label the axes! + ax1.set_xlabel(r"r ($\mathrm{\AA}$)") + ax1.set_ylabel(r"G ($\mathrm{\AA}$$^{-2}$)") + + # Tune the tick markers. We are picky! + ax1.tick_params(axis="both", which="major", top=True, right=True) + + # Set the boundaries on the x-axis + ax1.set_xlim(r[0], r[-1]) + + # We definitely want a legend! + ax1.legend() + + # Let's use a tight layout. Shun wasted space! + plt.tight_layout() + + # This is going to make a figure pop up on screen for you to view. + # The script will pause until you close the figure! + plt.show() + + # Let's save the figure! + fig.savefig(fig_name.parent / f"{fig_name.name}.pdf", format="pdf") + + # End of function + + +# 23: We again create a 'main' function to be run when we execute the script. +def main(): + """This will run by default when the file is executed using 'python + file.py' in the command line. + + Parameters + ---------- + None + + Returns + ---------- + None + """ + + # Make some folders to store our output files. + resdir = PWD / "res" + fitdir = PWD / "fit" + figdir = PWD / "fig" + + folders = [resdir, fitdir, figdir] + + for folder in folders: + if not folder.exists(): + folder.mkdir() + + # Establish the location of the data and a name for our fit. + gr_path = DPATH / GR_NAME + basename = FIT_ID + print(basename) + + # Establish the full path of the CIF file with the structure of interest. + stru_path = DPATH / CIF_NAME + + # 24: Call 'make_recipe' to create our fit recipe. + recipe = make_recipe(str(stru_path), str(gr_path)) + + # Tell the Fit Recipe we want to write the maximum amount of + # information to the terminal during fitting. + recipe.fithooks[0].verbose = 3 + + # 25: As before, we fix all parameters, create a list of tags and, + # loop over them refining sequentially. In this example, we've added + # 'psize' because we want to refine the nanoparticle size. + recipe.fix("all") + + tags = ["lat", "scale", "psize", "adp", "d2", "all"] + for tag in tags: + recipe.free(tag) + least_squares(recipe.residual, recipe.values, x_scale="jac") + + # 26 Write the fitted data to a file. + profile = recipe.crystal.profile + profile.savetxt(fitdir / f"{basename}.fit") + + # 27 Print the fit results to the terminal. + res = FitResults(recipe) + res.printResults() + + # 28 Write the fit results to a file. + header = "crystal_HF.\n" + res.saveResults(resdir / f"{basename}.res", header=header) + + # 29 Write a plot of the fit to a (pdf) file. + plot_results(recipe, figdir / basename) + + # End of function + + +# This tells python to run the 'main' function we defined above. +if __name__ == "__main__": + main() + +# End of file diff --git a/docs/examples/pdf/fitNi/solutions/diffpy-cmi/helper_functions.py b/docs/examples/pdf/fitNi/solutions/diffpy-cmi/helper_functions.py new file mode 100644 index 0000000..ea2759d --- /dev/null +++ b/docs/examples/pdf/fitNi/solutions/diffpy-cmi/helper_functions.py @@ -0,0 +1,456 @@ +import typing +from pathlib import Path + +import matplotlib.pyplot as plt +import numpy as np +from pyobjcryst import loadCrystal +from pyobjcryst.crystal import Crystal +from scipy.optimize import least_squares + +from diffpy.srfit.fitbase import ( + FitContribution, + FitRecipe, + FitResults, + Profile, +) +from diffpy.srfit.fitbase.parameterset import ParameterSet +from diffpy.srfit.pdf import PDFGenerator, PDFParser + + +# Recipe functions +def _create_recipe( + equation: str, + crystals: typing.Dict[str, Crystal], + functions: typing.Dict[ + str, typing.Tuple[typing.Callable, typing.List[str]] + ], + profile: Profile, + fc_name: str = "PDF", +) -> FitRecipe: + """Create the FitRecipe object. + + Parameters + ---------- + equation : + The equation of G(r). + crystals : + A mapping from the name of variable in the equation to the crystal + structure for PDF calculation. + functions : + A mapping from the name of variable in the equation to the python + function for PDF calculation. The first argument of the function + is the array of r, the other arguments are the parameters. + profile : + The data profile that contains both the metadata and the data. + fc_name : + The name of the FitContribution in the FitRecipe. Default "PDF". + + Returns + ------- + A FitRecipe object. + """ + fr = FitRecipe() + fc = FitContribution(fc_name) + for name, crystal in crystals.items(): + pg = PDFGenerator(name) + pg.setStructure(crystal, periodic=True) + fc.addProfileGenerator(pg) + for name, (f, argnames) in functions.items(): + fc.registerFunction(f, name=name, argnames=argnames) + fc.setEquation(equation) + fc.setProfile(profile, xname="r", yname="G", dyname="dG") + fr.addContribution(fc) + return fr + + +def _get_tags(phase: str, param: str) -> typing.List[str]: + """Get the tag names. + + Parameters + ---------- + phase + param + + Returns + ------- + """ + return [param, phase, "{}_{}".format(phase, param)] + + +def _get_name(*args: str) -> str: + """Get the name of the variable. + + Parameters + ---------- + args + + Returns + ------- + """ + return "_".join(args) + + +def _rename_par(name: str, atoms: list) -> str: + """Rename of the name of a parameter by replacing the index of the + atom in the name by the label of the atom and revert the order of + coordinates and atom name. + + Used for the space group constrained parameters. For example, "x_0" + where atom index 0 is Ni will become "Ni0_x" after renamed. + If the name can not renamed, return the original name. + + Parameters + ---------- + name + atoms + + Returns + ------- + """ + parts = name.split("_") + np = len(parts) + na = len(atoms) + if np > 1 and parts[1].isdigit() and -1 < int(parts[1]) < na: + parts[1] = atoms[int(parts[1])].name + parts = parts[::-1] + return "_".join(parts) + + +def _add_params_in_pg(recipe: FitRecipe, pg: PDFGenerator) -> None: + """Add parameters in the PDFGenerator. + + Parameters + ---------- + recipe + pg + + Returns + ------- + """ + name: str = pg.name + recipe.addVar( + pg.scale, + name=_get_name(name, "scale"), + value=0.4, + fixed=True, + tags=_get_tags(name, "scale"), + ).boundRange(0.0) + recipe.addVar( # Here we add Qdamp as a variable + pg.qdamp, + name=_get_name(name, "qdamp"), + value=0.04, + fixed=True, + tags=_get_tags(name, "qdamp"), + ).boundRange(0.0) + recipe.addVar( # Here we add Qbroad as a variable + pg.qbroad, + name=_get_name(name, "qbroad"), + value=0.02, + fixed=True, + tags=_get_tags(name, "qbroad"), + ).boundRange(0.0) + recipe.addVar( + pg.delta2, + name=_get_name(name, "delta2"), + value=2, + fixed=True, + tags=_get_tags(name, "delta2"), + ).boundRange(0.0) + latpars = pg.phase.sgpars.latpars + for par in latpars: + recipe.addVar( + par, + name=_get_name(name, par.name), + fixed=True, + tags=_get_tags(name, "lat"), + ).boundRange(0.0) + atoms: typing.List[ParameterSet] = pg.phase.getScatterers() + for atom in atoms: + par = atom.Biso + recipe.addVar( + par, + name=_get_name(name, atom.name, "Biso"), + value=0.02, + fixed=True, + tags=_get_tags(name, "adp"), + ).boundRange(0.0) + xyzpars = pg.phase.sgpars.xyzpars + for par in xyzpars: + par_name = _rename_par(par.name, atoms) + recipe.addVar( + par, + name=_get_name(name, par_name), + fixed=True, + tags=_get_tags(name, "xyz"), + ) + return + + +def _add_params_in_fc( + recipe: FitRecipe, + fc: FitContribution, + names: typing.List[str], + tags: typing.List[str], +) -> None: + """Add parameters in the FitContribution. + + Parameters + ---------- + recipe + fc + names + tags + + Returns + ------- + """ + for name in names: + par = getattr(fc, name) + recipe.addVar(par, value=100.0, fixed=True, tags=tags) + return + + +def _initialize_recipe( + recipe: FitRecipe, + functions: typing.Dict[ + str, typing.Tuple[typing.Callable, typing.List[str]] + ], + crystals: typing.Dict[str, Crystal], + fc_name: str = "PDF", +) -> None: + """Initialize the FitRecipe object with variables. + + The parameters are the scale of the PDF, the delta2 parameter in the + correction of correlated motions, the atomic displacement parameters (ADPs) + of the symmetric unique atoms, the x, y, z positions of the symmetric + unique atoms under the constraint of the symmetry and the parameters + in the functions registered in the FitContribution. + + Parameters + ---------- + recipe + functions + crystals + fc_name + + Returns + ------- + """ + fc: FitContribution = getattr(recipe, fc_name) + for name, (_, argnames) in functions.items(): + _add_params_in_fc(recipe, fc, argnames[1:], tags=[name]) + for name in crystals.keys(): + pg: PDFGenerator = getattr(fc, name) + _add_params_in_pg(recipe, pg) + recipe.clearFitHooks() + return + + +def create_recipe_from_files( + equation: str, + cif_files: typing.Dict[str, str], + functions: typing.Dict[ + str, typing.Tuple[typing.Callable, typing.List[str]] + ], + data_file: typing.Dict[str, str], + meta_data: typing.Dict[str, typing.Union[str, int, float]] = None, + fc_name: str = "PDF", +) -> FitRecipe: + """Create the FitRecipe object. + + Parameters + ---------- + equation : + The equation of G(r). + cif_files : + A mapping from the name of variable in the equation to cif files of the + crystal structure for PDF calculation. + functions : + A mapping from the name of variable in the equation to the python + function for PDF calculation. The first argument of the function is the + array of r, the other arguments are the parameters. + data_file : + The data file that be loaded into the data profile that contains both + the metadata and the data. + meta_data : + Additional metadata to add into the data profile. + fc_name : + The name of the FitContribution in the FitRecipe. Default "PDF". + + Returns + ------- + A FitRecipe object. + """ + if meta_data is None: + meta_data = {} + crystals = {n: loadCrystal(f) for n, f in cif_files.items()} + pp = PDFParser() + pp.parseFile(data_file) + profile = Profile() + profile.loadParsedData(pp) + profile.meta.update(meta_data) + recipe = _create_recipe( + equation, crystals, functions, profile, fc_name=fc_name + ) + _initialize_recipe(recipe, functions, crystals, fc_name=fc_name) + return recipe + + +# Optimize + + +def optimize_params( + recipe: FitRecipe, + steps: typing.List[typing.List[str]], + rmin: float = None, + rmax: float = None, + rstep: float = None, + print_step: bool = True, + fc_name: str = "PDF", + **kwargs, +) -> None: + """Optimize the parameters in the FitRecipe object using least + square regression. + + Parameters + ---------- + recipe : + The FitRecipe object. + steps : + A list of lists of parameter names in the recipe. They will be + free and refined one batch after another. Usually, the scale, lattice + should be refined before the APD and XYZ. + rmin : + The minimum r in the range for refinement. + If None, use the minimum r in the data. + rmax : + The maximum r in the range for refinement. + If None, use the maximum r in the data. + rstep : + The step of r in the range for refinement. + If None, use the step of r in the data. + print_step : + If True, print out the refinement step. Default True. + fc_name : + The name of the FitContribution in the FitRecipe. Default "PDF". + kwargs : + The kwargs for the `scipy.optimize.least_square`. + + Returns + ------- + None. + """ + n = len(steps) + fc: FitContribution = getattr(recipe, fc_name) + p: Profile = fc.profile + p.setCalculationRange(xmin=rmin, xmax=rmax, dx=rstep) + for step in steps: + recipe.fix(*step) + for i, step in enumerate(steps): + recipe.free(*step) + if print_step: + print( + "Step {} / {}: refine {}".format( + i + 1, n, ", ".join(recipe.getNames()) + ), + end="\r", + ) + least_squares( + recipe.residual, + recipe.getValues(), + bounds=recipe.getBounds2(), + **kwargs, + ) + return + + +# Visualize fits +def visualize_fits( + recipe: FitRecipe, xlim: typing.Tuple = None, fc_name: str = "PDF" +) -> None: + """Visualize the fits in the FitRecipe object. + + Parameters + ---------- + recipe : + The FitRecipe object. + xlim : + The boundary of the x to show in the plot. + fc_name : + The name of the FitContribution in the FitRecipe. Default "PDF". + + Returns + ------- + None. + """ + # get data + fc = getattr(recipe, fc_name) + r = fc.profile.x + g = fc.profile.y + gcalc = fc.profile.ycalc + if xlim is not None: + sel = np.logical_and(r >= xlim[0], r <= xlim[1]) + r = r[sel] + g = g[sel] + gcalc = gcalc[sel] + gdiff = g - gcalc + diffzero = -0.8 * np.max(g) * np.ones_like(g) + # plot figure + _, ax = plt.subplots() + ax.plot(r, g, "bo", label="G(r) Data") + ax.plot(r, gcalc, "r-", label="G(r) Fit") + ax.plot(r, gdiff + diffzero, "g-", label="G(r) Diff") + ax.plot(r, diffzero, "k-") + ax.set_xlabel(r"$r (\AA)$") + ax.set_ylabel(r"$G (\AA^{-2})$") + ax.legend(loc=1) + plt.show() + return + + +# Save results in files +def save_results( + recipe: FitRecipe, + directory: str, + file_stem: str, + pg_names: typing.List[str] = None, + fc_name: str = "PDF", + adp_iso=True, +) -> None: + """Save the parameters, fits and structures in the FitRecipe object. + + Parameters + ---------- + recipe : + The FitRecipe object. + directory : + The directory to output the files. + file_stem : + The stem of the filename. + pg_names : + The name of the PDFGenerators (it will also be the + name of the structures) to save. If None, not to save. + fc_name + The name of the FitContribution in the FitRecipe. Default "PDF". + Returns + ------- + None. + """ + d_path = Path(directory) + d_path.mkdir(parents=True, exist_ok=True) + f_path = d_path.joinpath(file_stem) + fr = FitResults(recipe) + fr.saveResults(str(f_path.with_suffix(".res"))) + fc: FitContribution = getattr(recipe, fc_name) + profile: Profile = fc.profile + profile.savetxt(str(f_path.with_suffix(".fgr"))) + if pg_names is not None: + for pg_name in pg_names: + pg: PDFGenerator = getattr(fc, pg_name) + stru: Crystal = pg.stru + cif_path = f_path.with_name( + "{}_{}".format(f_path.stem, pg_name) + ).with_suffix(".cif") + with cif_path.open("w") as f: + stru.CIFOutput(f) + return diff --git a/docs/examples/pdf/fitNi/solutions/diffpy-cmi/res/Fit_Ni_Bulk.res b/docs/examples/pdf/fitNi/solutions/diffpy-cmi/res/Fit_Ni_Bulk.res new file mode 100644 index 0000000..0297506 --- /dev/null +++ b/docs/examples/pdf/fitNi/solutions/diffpy-cmi/res/Fit_Ni_Bulk.res @@ -0,0 +1,32 @@ +Results written: Mon Nov 24 20:56:33 2025 +produced by cadenmyers +crystal_HF. + +Some quantities invalid due to missing profile uncertainty +Overall (Chi2 and Reduced Chi2 invalid) +------------------------------------------------------------------------------ +Residual 10.57852943 +Contributions 10.57852943 +Restraints 0.00000000 +Chi2 10.57852943 +Reduced Chi2 0.00218339 +Rw 0.02942970 + +Variables (Uncertainties invalid) +------------------------------------------------------------------------------ +Calib_Qbroad 1.68086175e-02 +/- 2.59401198e-03 +Calib_Qdamp 4.52977362e-02 +/- 9.58279254e-04 +Ni_Delta2 1.95751704e+00 +/- 3.00262551e-01 +fcc_ADP 5.87580800e-03 +/- 1.65380444e-04 +fcc_Lat 3.52458308e+00 +/- 2.30476044e-04 +s1 4.36675971e-01 +/- 7.47793282e-03 + +Variable Correlations greater than 25% (Correlations invalid) +------------------------------------------------------------------------------ +corr(fcc_ADP, Calib_Qbroad) -0.7338 +corr(Calib_Qdamp, Calib_Qbroad) -0.7333 +corr(s1, fcc_ADP) 0.6691 +corr(s1, Calib_Qdamp) 0.6286 +corr(fcc_ADP, Calib_Qdamp) 0.4992 +corr(s1, Calib_Qbroad) -0.4562 +corr(fcc_ADP, Ni_Delta2) 0.3226 From f152c129262d6f0069d9142c5b20cdd82312d723 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Mon, 24 Nov 2025 20:58:02 -0500 Subject: [PATCH 05/14] rm example --- docs/examples/pdf/fitNi/data/Ni.cif | 216 - docs/examples/pdf/fitNi/data/Ni.gr | 6022 ----------------- .../pdf/fitNi/data/Pt-nanoparticles.gr | 6022 ----------------- docs/examples/pdf/fitNi/data/Pt.cif | 232 - .../exercises/diffpy-cmi/fitBulkNi.ipynb | 692 -- .../fitNi/exercises/diffpy-cmi/fitNPPt.ipynb | 566 -- .../solutions/diffpy-cmi/fig/Fit_Ni_Bulk.pdf | Bin 134282 -> 0 bytes .../solutions/diffpy-cmi/fit/Fit_Ni_Bulk.fit | 4852 ------------- .../fitNi/solutions/diffpy-cmi/fitBulkNi.py | 412 -- .../diffpy-cmi/fitBulkNi_NPPt_soln2.ipynb | 1117 --- .../pdf/fitNi/solutions/diffpy-cmi/fitNPPt.py | 367 - .../solutions/diffpy-cmi/helper_functions.py | 456 -- .../solutions/diffpy-cmi/res/Fit_Ni_Bulk.res | 32 - 13 files changed, 20986 deletions(-) delete mode 100644 docs/examples/pdf/fitNi/data/Ni.cif delete mode 100644 docs/examples/pdf/fitNi/data/Ni.gr delete mode 100644 docs/examples/pdf/fitNi/data/Pt-nanoparticles.gr delete mode 100644 docs/examples/pdf/fitNi/data/Pt.cif delete mode 100644 docs/examples/pdf/fitNi/exercises/diffpy-cmi/fitBulkNi.ipynb delete mode 100644 docs/examples/pdf/fitNi/exercises/diffpy-cmi/fitNPPt.ipynb delete mode 100644 docs/examples/pdf/fitNi/solutions/diffpy-cmi/fig/Fit_Ni_Bulk.pdf delete mode 100644 docs/examples/pdf/fitNi/solutions/diffpy-cmi/fit/Fit_Ni_Bulk.fit delete mode 100644 docs/examples/pdf/fitNi/solutions/diffpy-cmi/fitBulkNi.py delete mode 100644 docs/examples/pdf/fitNi/solutions/diffpy-cmi/fitBulkNi_NPPt_soln2.ipynb delete mode 100644 docs/examples/pdf/fitNi/solutions/diffpy-cmi/fitNPPt.py delete mode 100644 docs/examples/pdf/fitNi/solutions/diffpy-cmi/helper_functions.py delete mode 100644 docs/examples/pdf/fitNi/solutions/diffpy-cmi/res/Fit_Ni_Bulk.res diff --git a/docs/examples/pdf/fitNi/data/Ni.cif b/docs/examples/pdf/fitNi/data/Ni.cif deleted file mode 100644 index cfaa968..0000000 --- a/docs/examples/pdf/fitNi/data/Ni.cif +++ /dev/null @@ -1,216 +0,0 @@ -data_New_Crystal -_audit_creation_method 'generated by CrystalMaker 9.0.3' -_cell_length_a 3.5200(0) -_cell_length_b 3.5200(0) -_cell_length_c 3.5200(0) -_cell_angle_alpha 90.0000(0) -_cell_angle_beta 90.0000(0) -_cell_angle_gamma 90.0000(0) - -_symmetry_space_group_name_H-M 'F m3m' -_symmetry_Int_Tables_number 225 -_symmetry_cell_setting cubic -loop_ -_symmetry_equiv_pos_as_xyz -'+x,+y,+z' -'+x,1/2+y,1/2+z' -'1/2+x,1/2+y,+z' -'1/2+x,+y,1/2+z' -'+z,+x,+y' -'+z,1/2+x,1/2+y' -'1/2+z,1/2+x,+y' -'1/2+z,+x,1/2+y' -'+y,+z,+x' -'+y,1/2+z,1/2+x' -'1/2+y,1/2+z,+x' -'1/2+y,+z,1/2+x' -'+x,+y,-z' -'+x,1/2+y,1/2-z' -'1/2+x,1/2+y,-z' -'1/2+x,+y,1/2-z' -'+z,+x,-y' -'+z,1/2+x,1/2-y' -'1/2+z,1/2+x,-y' -'1/2+z,+x,1/2-y' -'+y,+z,-x' -'+y,1/2+z,1/2-x' -'1/2+y,1/2+z,-x' -'1/2+y,+z,1/2-x' -'-x,+y,+z' -'-x,1/2+y,1/2+z' -'1/2-x,1/2+y,+z' -'1/2-x,+y,1/2+z' -'-z,+x,+y' -'-z,1/2+x,1/2+y' -'1/2-z,1/2+x,+y' -'1/2-z,+x,1/2+y' -'-y,+z,+x' -'-y,1/2+z,1/2+x' -'1/2-y,1/2+z,+x' -'1/2-y,+z,1/2+x' -'-x,+y,-z' -'-x,1/2+y,1/2-z' -'1/2-x,1/2+y,-z' -'1/2-x,+y,1/2-z' -'-z,+x,-y' -'-z,1/2+x,1/2-y' -'1/2-z,1/2+x,-y' -'1/2-z,+x,1/2-y' -'-y,+z,-x' -'-y,1/2+z,1/2-x' -'1/2-y,1/2+z,-x' -'1/2-y,+z,1/2-x' -'+y,+x,+z' -'+y,1/2+x,1/2+z' -'1/2+y,1/2+x,+z' -'1/2+y,+x,1/2+z' -'+x,+z,+y' -'+x,1/2+z,1/2+y' -'1/2+x,1/2+z,+y' -'1/2+x,+z,1/2+y' -'+z,+y,+x' -'+z,1/2+y,1/2+x' -'1/2+z,1/2+y,+x' -'1/2+z,+y,1/2+x' -'+y,+x,-z' -'+y,1/2+x,1/2-z' -'1/2+y,1/2+x,-z' -'1/2+y,+x,1/2-z' -'+x,+z,-y' -'+x,1/2+z,1/2-y' -'1/2+x,1/2+z,-y' -'1/2+x,+z,1/2-y' -'+z,+y,-x' -'+z,1/2+y,1/2-x' -'1/2+z,1/2+y,-x' -'1/2+z,+y,1/2-x' -'+y,-x,+z' -'+y,1/2-x,1/2+z' -'1/2+y,1/2-x,+z' -'1/2+y,-x,1/2+z' -'+x,-z,+y' -'+x,1/2-z,1/2+y' -'1/2+x,1/2-z,+y' -'1/2+x,-z,1/2+y' -'+z,-y,+x' -'+z,1/2-y,1/2+x' -'1/2+z,1/2-y,+x' -'1/2+z,-y,1/2+x' -'+y,-x,-z' -'+y,1/2-x,1/2-z' -'1/2+y,1/2-x,-z' -'1/2+y,-x,1/2-z' -'+x,-z,-y' -'+x,1/2-z,1/2-y' -'1/2+x,1/2-z,-y' -'1/2+x,-z,1/2-y' -'+z,-y,-x' -'+z,1/2-y,1/2-x' -'1/2+z,1/2-y,-x' -'1/2+z,-y,1/2-x' -'-x,-y,-z' -'-x,1/2-y,1/2-z' -'1/2-x,1/2-y,-z' -'1/2-x,-y,1/2-z' -'-z,-x,-y' -'-z,1/2-x,1/2-y' -'1/2-z,1/2-x,-y' -'1/2-z,-x,1/2-y' -'-y,-z,-x' -'-y,1/2-z,1/2-x' -'1/2-y,1/2-z,-x' -'1/2-y,-z,1/2-x' -'-x,-y,+z' -'-x,1/2-y,1/2+z' -'1/2-x,1/2-y,+z' -'1/2-x,-y,1/2+z' -'-z,-x,+y' -'-z,1/2-x,1/2+y' -'1/2-z,1/2-x,+y' -'1/2-z,-x,1/2+y' -'-y,-z,+x' -'-y,1/2-z,1/2+x' -'1/2-y,1/2-z,+x' -'1/2-y,-z,1/2+x' -'+x,-y,-z' -'+x,1/2-y,1/2-z' -'1/2+x,1/2-y,-z' -'1/2+x,-y,1/2-z' -'+z,-x,-y' -'+z,1/2-x,1/2-y' -'1/2+z,1/2-x,-y' -'1/2+z,-x,1/2-y' -'+y,-z,-x' -'+y,1/2-z,1/2-x' -'1/2+y,1/2-z,-x' -'1/2+y,-z,1/2-x' -'+x,-y,+z' -'+x,1/2-y,1/2+z' -'1/2+x,1/2-y,+z' -'1/2+x,-y,1/2+z' -'+z,-x,+y' -'+z,1/2-x,1/2+y' -'1/2+z,1/2-x,+y' -'1/2+z,-x,1/2+y' -'+y,-z,+x' -'+y,1/2-z,1/2+x' -'1/2+y,1/2-z,+x' -'1/2+y,-z,1/2+x' -'-y,-x,-z' -'-y,1/2-x,1/2-z' -'1/2-y,1/2-x,-z' -'1/2-y,-x,1/2-z' -'-x,-z,-y' -'-x,1/2-z,1/2-y' -'1/2-x,1/2-z,-y' -'1/2-x,-z,1/2-y' -'-z,-y,-x' -'-z,1/2-y,1/2-x' -'1/2-z,1/2-y,-x' -'1/2-z,-y,1/2-x' -'-y,-x,+z' -'-y,1/2-x,1/2+z' -'1/2-y,1/2-x,+z' -'1/2-y,-x,1/2+z' -'-x,-z,+y' -'-x,1/2-z,1/2+y' -'1/2-x,1/2-z,+y' -'1/2-x,-z,1/2+y' -'-z,-y,+x' -'-z,1/2-y,1/2+x' -'1/2-z,1/2-y,+x' -'1/2-z,-y,1/2+x' -'-y,+x,-z' -'-y,1/2+x,1/2-z' -'1/2-y,1/2+x,-z' -'1/2-y,+x,1/2-z' -'-x,+z,-y' -'-x,1/2+z,1/2-y' -'1/2-x,1/2+z,-y' -'1/2-x,+z,1/2-y' -'-z,+y,-x' -'-z,1/2+y,1/2-x' -'1/2-z,1/2+y,-x' -'1/2-z,+y,1/2-x' -'-y,+x,+z' -'-y,1/2+x,1/2+z' -'1/2-y,1/2+x,+z' -'1/2-y,+x,1/2+z' -'-x,+z,+y' -'-x,1/2+z,1/2+y' -'1/2-x,1/2+z,+y' -'1/2-x,+z,1/2+y' -'-z,+y,+x' -'-z,1/2+y,1/2+x' -'1/2-z,1/2+y,+x' -'1/2-z,+y,1/2+x' - -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_B_iso_or_equiv -_atom_site_occupancy - Ni1 Ni 0.0000 0.0000 0.0000 0.1 1.0 diff --git a/docs/examples/pdf/fitNi/data/Ni.gr b/docs/examples/pdf/fitNi/data/Ni.gr deleted file mode 100644 index a1565fc..0000000 --- a/docs/examples/pdf/fitNi/data/Ni.gr +++ /dev/null @@ -1,6022 +0,0 @@ -# xPDFsuite Configuration # -[PDF] -wavelength = 0.1836 -dataformat = Qnm -inputfile = Ni.chi -backgroundfile = -mode = xray -bgscale = 1.0 -composition = Ni -outputtype = gr -qmaxinst = 25.0 -qmin = 0.5 -qmax = 25.0 -rmax = 60.0 -rmin = 0.0 -rstep = 0.01 -rpoly = 0.9 - -#### start data -#S 1 -#L r($\AA$) G($\AA^{-2}$) -0 0 -0.01 -0.000497956 -0.02 -0.000963367 -0.03 -0.00136826 -0.04 -0.0016883 -0.05 -0.00190424 -0.06 -0.00200301 -0.07 -0.0019785 -0.08 -0.00183191 -0.09 -0.00157013 -0.1 -0.00120451 -0.11 -0.000765717 -0.12 -0.000279977 -0.13 0.000223969 -0.14 0.000716587 -0.15 0.00116932 -0.16 0.00155625 -0.17 0.00185559 -0.18 0.00204722 -0.19 0.00211684 -0.2 0.00206813 -0.21 0.00190414 -0.22 0.00163274 -0.23 0.00126516 -0.24 0.000814111 -0.25 0.000291589 -0.26 -0.00029348 -0.27 -0.000940567 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-59.77 -0.00454407 -59.78 -0.00666443 -59.79 -0.00835757 -59.8 -0.00957475 -59.81 -0.0102647 -59.82 -0.0104005 -59.83 -0.00998151 -59.84 -0.00903282 -59.85 -0.00760448 -59.86 -0.00576893 -59.87 -0.00361151 -59.88 -0.00124359 -59.89 0.0012 -59.9 0.0036019 -59.91 0.00584894 -59.92 0.0078377 -59.93 0.00947959 -59.94 0.0107052 -59.95 0.0114675 -59.96 0.0117224 -59.97 0.0114751 -59.98 0.0107819 -59.99 0.00969845 -60 0.00829913 diff --git a/docs/examples/pdf/fitNi/data/Pt.cif b/docs/examples/pdf/fitNi/data/Pt.cif deleted file mode 100644 index 481fa5d..0000000 --- a/docs/examples/pdf/fitNi/data/Pt.cif +++ /dev/null @@ -1,232 +0,0 @@ -data_52250-ICSD -_audit_creation_method 'generated by CrystalMaker 9.0.3' -_publ_section_comment -; -ICSD code: 52250 - - -Systematic name: Platinum - -Structural formula: Pt - -Chemical formula (sum): Pt1 - - -Crystal structure data from: Owen, E.A., Yates, E.L. Precision measuremen -ts of crystal parameters. - -; -_cell_length_a 3.9237(3) -_cell_length_b 3.9237(0) -_cell_length_c 3.9237(0) -_cell_angle_alpha 90.0000(0) -_cell_angle_beta 90.0000(0) -_cell_angle_gamma 90.0000(0) - -_symmetry_space_group_name_H-M 'F m -3 m' -_symmetry_Int_Tables_number 225 -_symmetry_cell_setting cubic -loop_ -_symmetry_equiv_pos_as_xyz -'+x,+y,+z' -'+x,1/2+y,1/2+z' -'1/2+x,1/2+y,+z' -'1/2+x,+y,1/2+z' -'+z,+x,+y' -'+z,1/2+x,1/2+y' -'1/2+z,1/2+x,+y' -'1/2+z,+x,1/2+y' -'+y,+z,+x' -'+y,1/2+z,1/2+x' -'1/2+y,1/2+z,+x' -'1/2+y,+z,1/2+x' -'+x,+y,-z' -'+x,1/2+y,1/2-z' -'1/2+x,1/2+y,-z' -'1/2+x,+y,1/2-z' -'+z,+x,-y' -'+z,1/2+x,1/2-y' -'1/2+z,1/2+x,-y' -'1/2+z,+x,1/2-y' -'+y,+z,-x' -'+y,1/2+z,1/2-x' -'1/2+y,1/2+z,-x' -'1/2+y,+z,1/2-x' -'-x,+y,+z' -'-x,1/2+y,1/2+z' -'1/2-x,1/2+y,+z' -'1/2-x,+y,1/2+z' -'-z,+x,+y' -'-z,1/2+x,1/2+y' -'1/2-z,1/2+x,+y' -'1/2-z,+x,1/2+y' -'-y,+z,+x' -'-y,1/2+z,1/2+x' -'1/2-y,1/2+z,+x' -'1/2-y,+z,1/2+x' -'-x,+y,-z' -'-x,1/2+y,1/2-z' -'1/2-x,1/2+y,-z' -'1/2-x,+y,1/2-z' -'-z,+x,-y' -'-z,1/2+x,1/2-y' -'1/2-z,1/2+x,-y' -'1/2-z,+x,1/2-y' -'-y,+z,-x' -'-y,1/2+z,1/2-x' -'1/2-y,1/2+z,-x' -'1/2-y,+z,1/2-x' -'+y,+x,+z' -'+y,1/2+x,1/2+z' -'1/2+y,1/2+x,+z' -'1/2+y,+x,1/2+z' -'+x,+z,+y' -'+x,1/2+z,1/2+y' -'1/2+x,1/2+z,+y' -'1/2+x,+z,1/2+y' -'+z,+y,+x' -'+z,1/2+y,1/2+x' -'1/2+z,1/2+y,+x' -'1/2+z,+y,1/2+x' -'+y,+x,-z' -'+y,1/2+x,1/2-z' -'1/2+y,1/2+x,-z' -'1/2+y,+x,1/2-z' -'+x,+z,-y' -'+x,1/2+z,1/2-y' -'1/2+x,1/2+z,-y' -'1/2+x,+z,1/2-y' -'+z,+y,-x' -'+z,1/2+y,1/2-x' -'1/2+z,1/2+y,-x' -'1/2+z,+y,1/2-x' -'+y,-x,+z' -'+y,1/2-x,1/2+z' -'1/2+y,1/2-x,+z' -'1/2+y,-x,1/2+z' -'+x,-z,+y' -'+x,1/2-z,1/2+y' -'1/2+x,1/2-z,+y' -'1/2+x,-z,1/2+y' -'+z,-y,+x' -'+z,1/2-y,1/2+x' -'1/2+z,1/2-y,+x' -'1/2+z,-y,1/2+x' -'+y,-x,-z' -'+y,1/2-x,1/2-z' -'1/2+y,1/2-x,-z' -'1/2+y,-x,1/2-z' -'+x,-z,-y' -'+x,1/2-z,1/2-y' -'1/2+x,1/2-z,-y' -'1/2+x,-z,1/2-y' -'+z,-y,-x' -'+z,1/2-y,1/2-x' -'1/2+z,1/2-y,-x' -'1/2+z,-y,1/2-x' -'-x,-y,-z' -'-x,1/2-y,1/2-z' -'1/2-x,1/2-y,-z' -'1/2-x,-y,1/2-z' -'-z,-x,-y' -'-z,1/2-x,1/2-y' -'1/2-z,1/2-x,-y' -'1/2-z,-x,1/2-y' -'-y,-z,-x' -'-y,1/2-z,1/2-x' -'1/2-y,1/2-z,-x' -'1/2-y,-z,1/2-x' -'-x,-y,+z' -'-x,1/2-y,1/2+z' -'1/2-x,1/2-y,+z' -'1/2-x,-y,1/2+z' -'-z,-x,+y' -'-z,1/2-x,1/2+y' -'1/2-z,1/2-x,+y' -'1/2-z,-x,1/2+y' -'-y,-z,+x' -'-y,1/2-z,1/2+x' -'1/2-y,1/2-z,+x' -'1/2-y,-z,1/2+x' -'+x,-y,-z' -'+x,1/2-y,1/2-z' -'1/2+x,1/2-y,-z' -'1/2+x,-y,1/2-z' -'+z,-x,-y' -'+z,1/2-x,1/2-y' -'1/2+z,1/2-x,-y' -'1/2+z,-x,1/2-y' -'+y,-z,-x' -'+y,1/2-z,1/2-x' -'1/2+y,1/2-z,-x' -'1/2+y,-z,1/2-x' -'+x,-y,+z' -'+x,1/2-y,1/2+z' -'1/2+x,1/2-y,+z' -'1/2+x,-y,1/2+z' -'+z,-x,+y' -'+z,1/2-x,1/2+y' -'1/2+z,1/2-x,+y' -'1/2+z,-x,1/2+y' -'+y,-z,+x' -'+y,1/2-z,1/2+x' -'1/2+y,1/2-z,+x' -'1/2+y,-z,1/2+x' -'-y,-x,-z' -'-y,1/2-x,1/2-z' -'1/2-y,1/2-x,-z' -'1/2-y,-x,1/2-z' -'-x,-z,-y' -'-x,1/2-z,1/2-y' -'1/2-x,1/2-z,-y' -'1/2-x,-z,1/2-y' -'-z,-y,-x' -'-z,1/2-y,1/2-x' -'1/2-z,1/2-y,-x' -'1/2-z,-y,1/2-x' -'-y,-x,+z' -'-y,1/2-x,1/2+z' -'1/2-y,1/2-x,+z' -'1/2-y,-x,1/2+z' -'-x,-z,+y' -'-x,1/2-z,1/2+y' -'1/2-x,1/2-z,+y' -'1/2-x,-z,1/2+y' -'-z,-y,+x' -'-z,1/2-y,1/2+x' -'1/2-z,1/2-y,+x' -'1/2-z,-y,1/2+x' -'-y,+x,-z' -'-y,1/2+x,1/2-z' -'1/2-y,1/2+x,-z' -'1/2-y,+x,1/2-z' -'-x,+z,-y' -'-x,1/2+z,1/2-y' -'1/2-x,1/2+z,-y' -'1/2-x,+z,1/2-y' -'-z,+y,-x' -'-z,1/2+y,1/2-x' -'1/2-z,1/2+y,-x' -'1/2-z,+y,1/2-x' -'-y,+x,+z' -'-y,1/2+x,1/2+z' -'1/2-y,1/2+x,+z' -'1/2-y,+x,1/2+z' -'-x,+z,+y' -'-x,1/2+z,1/2+y' -'1/2-x,1/2+z,+y' -'1/2-x,+z,1/2+y' -'-z,+y,+x' -'-z,1/2+y,1/2+x' -'1/2-z,1/2+y,+x' -'1/2-z,+y,1/2+x' - -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_occupancy -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_U_iso_or_equiv - Pt1 Pt 1.0000 0.0000 0.0000 0.0000 0.1000 diff --git a/docs/examples/pdf/fitNi/exercises/diffpy-cmi/fitBulkNi.ipynb b/docs/examples/pdf/fitNi/exercises/diffpy-cmi/fitBulkNi.ipynb deleted file mode 100644 index ccee65e..0000000 --- a/docs/examples/pdf/fitNi/exercises/diffpy-cmi/fitBulkNi.ipynb +++ /dev/null @@ -1,692 +0,0 @@ -{ - "cells": [ - { - "cell_type": "markdown", - "metadata": { - "pycharm": { - "name": "#%% md\n" - } - }, - "source": [ - "\n", - "
\n", - "Please see notes in Chapter 3 of the 'PDF to the People' book for additional
\n", - "explanation of the code.
\n", - "This Diffpy-CMI script will carry out a structural refinement of a measured
\n", - "PDF from nickel. It is the same refinement as is done using PDFgui in this
\n", - "chapter of the book, only this time using Diffpy-CMI
\n", - "
\n", - "1: Import relevant system packages that we will need..." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "pycharm": { - "name": "#%%\n" - } - }, - "outputs": [], - "source": [ - "from pathlib import Path\n", - "import matplotlib as mpl\n", - "import matplotlib.pyplot as plt\n", - "import numpy as np\n", - "from scipy.optimize import least_squares\n", - "from bg_mpl_stylesheets.styles import all_styles\n", - "\n", - "plt.style.use(all_styles['bg-style'])" - ] - }, - { - "cell_type": "markdown", - "metadata": { - "pycharm": { - "name": "#%% md\n" - } - }, - "source": [ - "... and the relevant CMI packages" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "pycharm": { - "name": "#%%\n" - } - }, - "outputs": [], - "source": [ - "from diffpy.srfit.fitbase import FitContribution, FitRecipe\n", - "from diffpy.srfit.fitbase import FitResults\n", - "from diffpy.srfit.fitbase import Profile\n", - "from diffpy.srfit.pdf import PDFParser, PDFGenerator\n", - "from diffpy.structure.parsers import getParser\n", - "from diffpy.srfit.structure import constrainAsSpaceGroup" - ] - }, - { - "cell_type": "markdown", - "metadata": { - "pycharm": { - "name": "#%% md\n" - } - }, - "source": [ - "############# Config ##############################
\n", - "2: Give a file path to where your PDF (.gr) and structure (.cif) files are located. In this case it is two directories up, in a folder called 'data'. First we store the absolute directory of this script (`Path(__file__).parent.absolute()`), then we navigate two directories above this in the file tree (`PWD.parent.parent`) and append the name of the data directory `/ \"data\"`." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "pycharm": { - "name": "#%%\n" - } - }, - "outputs": [], - "source": [ - "PWD = Path(__file__).parent.absolute()\n", - "DPATH = PWD.parent.parent / \"data\"" - ] - }, - { - "cell_type": "markdown", - "metadata": { - "pycharm": { - "name": "#%% md\n" - } - }, - "source": [ - "3: Give an identifying name for the refinement, similar to what you would name a fit tree in PDFGui." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "pycharm": { - "name": "#%%\n" - } - }, - "outputs": [], - "source": [ - "FIT_ID = \"Fit_Ni_Bulk\"" - ] - }, - { - "cell_type": "markdown", - "metadata": { - "pycharm": { - "name": "#%% md\n" - } - }, - "source": [ - "4: Specify the names of the input PDF and CIF file that are sitting in that data directory." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "pycharm": { - "name": "#%%\n" - } - }, - "outputs": [], - "source": [ - "GR_NAME = \"Ni.gr\"\n", - "CIF_NAME = \"Ni.cif\"" - ] - }, - { - "cell_type": "markdown", - "metadata": { - "pycharm": { - "name": "#%% md\n" - } - }, - "source": [ - "###### Experimental PDF Config ######################
\n", - "5: Specify the min, max, and step r-values of the PDF (that we want to fit over) also, specify the Qmax and Qmin values used to reduce the PDF." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "pycharm": { - "name": "#%%\n" - } - }, - "outputs": [], - "source": [ - "PDF_RMIN = 1.5\n", - "PDF_RMAX = 50\n", - "PDF_RSTEP = 0.01\n", - "QMAX = 25\n", - "QMIN = 0.1" - ] - }, - { - "cell_type": "markdown", - "metadata": { - "pycharm": { - "name": "#%% md\n" - } - }, - "source": [ - "###### PDF Initialize refinable variables #############
\n", - "6: We explicitly specify initial values lattice parameter, scale, and isotropic thermal parameters, as well as a correlated motion parameter, in this case delta_2." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "pycharm": { - "name": "#%%\n" - } - }, - "outputs": [], - "source": [ - "CUBICLAT_I = 3.52\n", - "SCALE_I = 0.4\n", - "UISO_I = 0.005\n", - "DELTA2_I = 2" - ] - }, - { - "cell_type": "markdown", - "metadata": { - "pycharm": { - "name": "#%% md\n" - } - }, - "source": [ - "7: We will give initial values for the instrumental parameters, but because
\n", - "this is a calibrant, we will also refine these variables." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "pycharm": { - "name": "#%%\n" - } - }, - "outputs": [], - "source": [ - "QDAMP_I = 0.04\n", - "QBROAD_I = 0.02" - ] - }, - { - "cell_type": "markdown", - "metadata": { - "pycharm": { - "name": "#%% md\n" - } - }, - "source": [ - "If we want to run using multiprocessors, we can switch this to 'True'.
\n", - "This requires that the 'psutil' python package installed." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "pycharm": { - "name": "#%%\n" - } - }, - "outputs": [], - "source": [ - "RUN_PARALLEL = True" - ] - }, - { - "cell_type": "markdown", - "metadata": { - "pycharm": { - "name": "#%% md\n" - } - }, - "source": [ - "###### Functions that will carry out the refinement ##################
\n", - "8: We define a function 'make_recipe' to make the recipe that the fit will follow.
\n", - "This Fit Recipe object contains the PDF data, information on all the structure(s)
\n", - "we will use to fit, and all relevant details necessary to run the fit." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "pycharm": { - "name": "#%%\n" - } - }, - "outputs": [], - "source": [ - "def make_recipe(cif_path, dat_path):\n", - " \"\"\"\n", - " Creates and returns a Fit Recipe object\n", - " Parameters\n", - " ----------\n", - " cif_path : string, The full path to the structure CIF file to load.\n", - " dat_path : string, The full path to the PDF data to be fit.\n", - " Returns\n", - " ----------\n", - " recipe : The initialized Fit Recipe object using the dat_path and structure path\n", - " provided.\n", - " \"\"\"\n", - " # 9: Create a CIF file parsing object, and use it to parse out\n", - " # relevant info and load the structure in the CIF file. This\n", - " # includes the space group of the structure. We need this so we\n", - " # can constrain the structure parameters later on.\n", - " p_cif = getParser('cif')\n", - " stru1 = p_cif.parseFile(cif_path)\n", - " sg = p_cif.spacegroup.short_name\n", - "\n", - " # 10: Create a Profile object for the experimental dataset.\n", - " # This handles all details about the dataset.\n", - " # We also tell this profile the range and mesh of points in r-space.\n", - " # The 'PDFParser' function should parse out the appropriate Q_min and\n", - " # Q_max from the *.gr file, if the information is present.\n", - " profile = Profile()\n", - " parser = PDFParser()\n", - " parser.parseFile(dat_path)\n", - " profile.loadParsedData(parser)\n", - " profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP)\n", - "\n", - " # 11: Create a PDF Generator object for a periodic structure model.\n", - " # Here we name it arbitrarily 'G1' and we give it the structure object.\n", - " # This Generator will later compute the model PDF for the structure\n", - " # object we provide it here.\n", - " generator_crystal1 = PDFGenerator(\"G1\")\n", - " generator_crystal1.setStructure(stru1, periodic=True)\n", - "\n", - " # 12: Create a Fit Contribution object, and arbitrarily name it 'crystal'.\n", - " # We then give the PDF Generator object we created just above\n", - " # to this Fit Contribution object. The Fit Contribution holds\n", - " # the equation used to fit the PDF.\n", - " contribution = FitContribution(\"crystal\")\n", - " contribution.addProfileGenerator(generator_crystal1)\n", - "\n", - " # If you have a multi-core computer (you probably do),\n", - " # run your refinement in parallel!\n", - " # Here we just make sure not to overload your CPUs.\n", - " if RUN_PARALLEL:\n", - " try:\n", - " import psutil\n", - " import multiprocessing\n", - " from multiprocessing import Pool\n", - " except ImportError:\n", - " print(\"\\nYou don't appear to have the necessary packages for parallelization\")\n", - " syst_cores = multiprocessing.cpu_count()\n", - " cpu_percent = psutil.cpu_percent()\n", - " avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores))\n", - " ncpu = int(np.max([1, avail_cores]))\n", - " pool = Pool(processes=ncpu)\n", - " generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map)\n", - "\n", - " # 13: Set the experimental profile, within the Fit Contribution object,\n", - " # to the Profile object we created earlier.\n", - " contribution.setProfile(profile, xname=\"r\")\n", - "\n", - " # 14: Set an equation, within the Fit Contribution, based on your PDF\n", - " # Generators. Here we simply have one Generator, 'G1', and a scale variable,\n", - " # 's1'. Using this structure is a very flexible way of adding additional\n", - " # Generators (ie. multiple structural phases), experimental Profiles,\n", - " # PDF characteristic functions (ie. shape envelopes), and more.\n", - " contribution.setEquation(\"s1*G1\")\n", - "\n", - " # 15: Create the Fit Recipe object that holds all the details of the fit,\n", - " # defined in previous lines above. We give the Fit Recipe the Fit\n", - " # Contribution we created earlier.\n", - " recipe = FitRecipe()\n", - " recipe.addContribution(contribution)\n", - "\n", - " # 16: Initialize the instrument parameters, Q_damp and Q_broad, and\n", - " # assign Q_max and Q_min, all part of the PDF Generator object.\n", - " # It's possible that the 'PDFParse' function we used above\n", - " # already parsed out this information, but in case it didn't, we set it\n", - " # explicitly again here.\n", - " # All parameter objects can have their value assigned using the\n", - " # below '.value = ' syntax.\n", - " recipe.crystal.G1.qdamp.value = QDAMP_I\n", - " recipe.crystal.G1.qbroad.value = QBROAD_I\n", - " recipe.crystal.G1.setQmax(QMAX)\n", - " recipe.crystal.G1.setQmin(QMIN)\n", - "\n", - " # 17: Add a variable to the Fit Recipe object, initialize the variables\n", - " # with some value, and tag it with an arbitrary string. Here we add the scale\n", - " # parameter from the Fit Contribution. The '.addVar' method can be\n", - " # used to add variables to the Fit Recipe.\n", - " recipe.addVar(contribution.s1, SCALE_I, tag=\"scale\")\n", - "\n", - " # 18: Configure some additional fit variables pertaining to symmetry.\n", - " # We can use the srfit function 'constrainAsSpaceGroup' to constrain\n", - " # the lattice and ADP parameters according to the Fm-3m space group.\n", - " # First we establish the relevant parameters, then we loop through\n", - " # the parameters and activate and tag them. We must explicitly set the\n", - " # ADP parameters using 'value=' because CIF had no ADP data.\n", - " spacegroupparams = constrainAsSpaceGroup(generator_crystal1.phase,\n", - " sg)\n", - " for par in spacegroupparams.latpars:\n", - " recipe.addVar(par,\n", - " value=CUBICLAT_I,\n", - " fixed=False,\n", - " name=\"fcc_Lat\",\n", - " tag=\"lat\")\n", - " for par in spacegroupparams.adppars:\n", - " recipe.addVar(par,\n", - " value=UISO_I,\n", - " fixed=False,\n", - " name=\"fcc_ADP\",\n", - " tag=\"adp\")\n", - "\n", - " # 19: Add delta and instrumental parameters to Fit Recipe.\n", - " # These parameters are contained as part of the PDF Generator object\n", - " # and initialized with values as defined in the opening of the script.\n", - " # We give them unique names, and tag them with relevant strings.\n", - " recipe.addVar(generator_crystal1.delta2,\n", - " name=\"Ni_Delta2\",\n", - " value=DELTA2_I,\n", - " tag=\"d2\")\n", - " recipe.addVar(generator_crystal1.qdamp,\n", - " fixed=False,\n", - " name=\"Calib_Qdamp\",\n", - " value=QDAMP_I,\n", - " tag=\"inst\")\n", - " recipe.addVar(generator_crystal1.qbroad,\n", - " fixed=False,\n", - " name=\"Calib_Qbroad\",\n", - " value=QBROAD_I,\n", - " tag=\"inst\")\n", - "\n", - " # 20: Return the Fit Recipe object to be optimized.\n", - " return recipe\n", - "\n", - " # End of function" - ] - }, - { - "cell_type": "markdown", - "metadata": { - "pycharm": { - "name": "#%% md\n" - } - }, - "source": [ - "21: We create a useful function 'plot_results' for writing a plot of the fit to disk.
\n", - "We won't go into detail here as much of this is non-CMI specific" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "pycharm": { - "name": "#%%\n" - } - }, - "outputs": [], - "source": [ - "def plot_results(recipe, fig_name):\n", - " \"\"\"\n", - " Creates plots of the fitted PDF and residual, and writes them to disk\n", - " as *.pdf files.\n", - " Parameters\n", - " ----------\n", - " recipe : The optimized Fit Recipe object containing the PDF data\n", - " we wish to plot.\n", - " fig_name : Path object, the full path to the figure file to create..\n", - " Returns\n", - " ----------\n", - " None\n", - " \"\"\"\n", - " if not isinstance(fig_name, Path):\n", - " fig_name = Path(fig_name)\n", - " plt.clf()\n", - " plt.close('all')\n", - "\n", - " # Get an array of the r-values we fitted over.\n", - " r = recipe.crystal.profile.x\n", - "\n", - " # Get an array of the observed PDF.\n", - " g = recipe.crystal.profile.y\n", - "\n", - " # Get an array of the calculated PDF.\n", - " gcalc = recipe.crystal.profile.ycalc\n", - "\n", - " # Make an array of identical shape as g which is offset from g.\n", - " diffzero = -0.65 * max(g) * np.ones_like(g)\n", - "\n", - " # Calculate the residual (difference) array and offset it vertically.\n", - " diff = g - gcalc + diffzero\n", - "\n", - " # Create a figure and an axis on which to plot\n", - " fig, ax1 = plt.subplots(1, 1)\n", - "\n", - " # Plot the difference offset line\n", - " ax1.plot(r, diffzero, lw=1.0, ls=\"--\", c=\"black\")\n", - "\n", - " # Plot the measured data\n", - " ax1.plot(r,\n", - " g,\n", - " ls=\"None\",\n", - " marker=\"o\",\n", - " ms=5,\n", - " mew=0.2,\n", - " mfc=\"None\",\n", - " label=\"G(r) Data\")\n", - "\n", - " # Plot the calculated data\n", - " ax1.plot(r, gcalc, lw=1.3, label=\"G(r) Fit\")\n", - "\n", - " # Plot the difference\n", - " ax1.plot(r, diff, lw=1.2, label=\"G(r) diff\")\n", - "\n", - " # Let's label the axes!\n", - " ax1.set_xlabel(r\"r ($\\mathrm{\\AA}$)\")\n", - " ax1.set_ylabel(r\"G ($\\mathrm{\\AA}$$^{-2}$)\")\n", - "\n", - " # Tune the tick markers. We are picky!\n", - " ax1.tick_params(axis=\"both\",\n", - " which=\"major\",\n", - " top=True,\n", - " right=True)\n", - "\n", - " # Set the boundaries on the x-axis\n", - " ax1.set_xlim(r[0], r[-1])\n", - "\n", - " # We definitely want a legend!\n", - " ax1.legend()\n", - "\n", - " # Let's use a tight layout. Shun wasted space!\n", - " plt.tight_layout()\n", - "\n", - " # This is going to make a figure pop up on screen for you to view.\n", - " # The script will pause until you close the figure!\n", - " plt.show()\n", - "\n", - " # Let's save the figure!\n", - " fig.savefig(fig_name.parent / f\"{fig_name.name}.pdf\", format=\"pdf\")\n", - "\n", - " # End of function" - ] - }, - { - "cell_type": "markdown", - "metadata": { - "pycharm": { - "name": "#%% md\n" - } - }, - "source": [ - "22: By Convention, this main function is where we do most of our work, and it
\n", - "is the bit of code which will be run when we issue 'python file.py' from a terminal." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "pycharm": { - "name": "#%%\n" - } - }, - "outputs": [], - "source": [ - "def main():\n", - " \"\"\"\n", - " This will run by default when the file is executed using\n", - " 'python file.py' in the command line.\n", - " Parameters\n", - " ----------\n", - " None\n", - " Returns\n", - " ----------\n", - " None\n", - " \"\"\"\n", - " # Make some folders to store our output files.\n", - " resdir = PWD / \"res\"\n", - " fitdir = PWD / \"fit\"\n", - " figdir = PWD / \"fig\"\n", - " folders = [resdir, fitdir, figdir]\n", - " for folder in folders:\n", - " if not folder.exists():\n", - " folder.mkdir()\n", - "\n", - " # Establish the location of the data and a name for our fit.\n", - " gr_path = DPATH / GR_NAME\n", - " basename = FIT_ID\n", - " print(basename)\n", - "\n", - " # Establish the full path of the CIF file with the structure of interest.\n", - " stru_path = DPATH / CIF_NAME\n", - "\n", - " # 23: Now we call our 'make_recipe' function created above, giving\n", - " # strings which points to the relevant CIF file and PDF data file.\n", - " recipe = make_recipe(str(stru_path),\n", - " str(gr_path))\n", - "\n", - " # Tell the Fit Recipe we want to write the maximum amount of\n", - " # information to the terminal during fitting.\n", - " # Passing '2' or '1' prints intermediate info, while '0' prints no info.\n", - " recipe.fithooks[0].verbose = 3\n", - "\n", - " # 24: During the optimization, fix and free parameters sequentially\n", - " # as you would PDFgui. This leads to more stability in the refinement.\n", - " # This can be done with 'recipe.fix' and 'recipe.free' and we can use\n", - " # either a single parameter name or any of the tags we assigned when creating\n", - " # the fit recipe. We first fix all variables. The tag 'all' incorporates every parameter.\n", - " # We then create a list of 'tags' which we want free sequentially, we\n", - " # loop over them freeing each during a loop, and then fit using the\n", - " # SciPy function 'least_squares'. 'least_squares' takes as its arguments\n", - " # the function to be optimized, here 'recipe.residual',\n", - " # as well as initial values for the fitted parameters, provided by\n", - " # 'recipe.values'. The 'x_scale=\"jac\"' argument is optional\n", - " # and provides for a bit more stability.\n", - " recipe.fix(\"all\")\n", - " tags = [\"lat\", \"scale\", \"adp\", \"d2\", \"all\"]\n", - " for tag in tags:\n", - " recipe.free(tag)\n", - " least_squares(recipe.residual, recipe.values, x_scale=\"jac\")\n", - "\n", - " # 25: We use the 'savetxt' method of the profile to write a text file\n", - " # containing the measured and fitted PDF to disk.\n", - " # The file is named based on the basename we created earlier, and\n", - " # written to the 'fitdir' directory.\n", - " profile = recipe.crystal.profile\n", - " profile.savetxt(fitdir / f\"{basename}.fit\")\n", - "\n", - " # 26: We use the 'FitResults' method to parse out the results from\n", - " # the optimized Fit Recipe, and 'printResults' to print them\n", - " # to the terminal.\n", - " res = FitResults(recipe)\n", - " res.printResults()\n", - "\n", - " # 27: We use the 'saveResults' method of 'FitResults' to write a text file\n", - " # containing the fitted parameters and fit quality indices to disk.\n", - " # The file is named based on the basename we created earlier, and\n", - " # written to the 'resdir' directory.\n", - " header = \"crystal_HF.\\n\"\n", - " res.saveResults(resdir / f\"{basename}.res\", header=header)\n", - "\n", - " # 28: We use the 'plot_results' method we created earlier to write a pdf file\n", - " # containing the measured and fitted PDF with residual to disk.\n", - " # The file is named based on the 'basename' we created earlier, and\n", - " # written to the 'figdir' directory.\n", - " plot_results(recipe, figdir / basename)\n", - "\n", - " # End of function" - ] - }, - { - "cell_type": "markdown", - "metadata": { - "pycharm": { - "name": "#%% md\n" - } - }, - "source": [ - "This tells python to run the 'main' function we defined above." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "pycharm": { - "name": "#%%\n" - } - }, - "outputs": [], - "source": [ - "if __name__ == \"__main__\":\n", - " main()" - ] - }, - { - "cell_type": "markdown", - "metadata": { - "pycharm": { - "name": "#%% md\n" - } - }, - "source": [ - "End of file" - ] - } - ], - "metadata": { - "kernelspec": { - "display_name": "cmi", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.13.5" - } - }, - "nbformat": 4, - "nbformat_minor": 2 -} diff --git a/docs/examples/pdf/fitNi/exercises/diffpy-cmi/fitNPPt.ipynb b/docs/examples/pdf/fitNi/exercises/diffpy-cmi/fitNPPt.ipynb deleted file mode 100644 index 88ee1b5..0000000 --- a/docs/examples/pdf/fitNi/exercises/diffpy-cmi/fitNPPt.ipynb +++ /dev/null @@ -1,566 +0,0 @@ -{ - "cells": [ - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "\n", - "
\n", - "Please see notes in Chapter 3 of the 'PDF to the People' book for additional
\n", - "explanation of the code.
\n", - "This Diffpy-CMI script will carry out a structural refinement of a measured
\n", - "PDF from nanocrystalline platinum. It is the same refinement as is done
\n", - "using PDFgui in this chapter of the book, only this time using Diffpy-CMI.
\n", - "It is required that \"fitBulkNi.py\" be run prior to running this example!
\n", - "
\n", - "1: Import relevant system packages that we will need..." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "from pathlib import Path\n", - "import re\n", - "import matplotlib as mpl\n", - "import matplotlib.pyplot as plt\n", - "import numpy as np\n", - "from scipy.optimize import least_squares\n", - "from bg_mpl_stylesheets.styles import all_styles\n", - "\n", - "plt.style.use(all_styles['bg-style'])" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "... and the relevant CMI packages" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "from diffpy.srfit.fitbase import FitContribution, FitRecipe, FitResults, Profile\n", - "from diffpy.srfit.pdf import PDFParser, PDFGenerator\n", - "from diffpy.structure.parsers import getParser\n", - "from diffpy.srfit.pdf.characteristicfunctions import sphericalCF\n", - "from diffpy.srfit.structure import constrainAsSpaceGroup" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "############# Config ##############################
\n", - "2: Give a file path to where your PDF (.gr) and structure (.cif) files are located." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "PWD = Path(__file__).parent.absolute()\n", - "DPATH = PWD.parent.parent / \"data\"" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "3: Give an identifying name for the refinement." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "FIT_ID = \"Fit_Pt_NP\"" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "4: Specify the names of the input PDF and CIF files." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "GR_NAME = \"Pt-nanoparticles.gr\"\n", - "CIF_NAME = \"Pt.cif\"" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "###### Experimental PDF Config ######################
\n", - "5: Specify the min, max, and step r-values of the PDF (that we want to fit over)
\n", - "also, specify the Q_max and Q_min values used to reduce the PDF." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "PDF_RMIN = 1.5\n", - "PDF_RMAX = 50\n", - "PDF_RSTEP = 0.01\n", - "QMAX = 25\n", - "QMIN = 0.1" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "######PDF initialize refinable variables #############
\n", - "6: We explicitly specify the lattice parameters, scale,
\n", - "isotropic thermal parameters, and a correlated motion parameter." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "CUBICLAT_I = 3.9\n", - "SCALE_I = 0.6\n", - "UISO_I = 0.01\n", - "DELTA2_I = 4" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "7: For the nanoparticle (NP) case, also provide an initial guess
\n", - "for the average crystallite size, in Angstrom." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "PSIZE_I = 40" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "8: First, let's read the fit results from the Ni fit.
\n", - "We parse out the refined values of Q_damp and Q_broad,
\n", - "instrumental parameters which will be fixed in this fit.
\n", - "This is a bit of python input/output and regular expression
\n", - "parsing, which we won't cover here." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "RESDIR = PWD / \"res\"\n", - "NIBASENAME = \"Fit_Ni_Bulk\"" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "RES_FILE = RESDIR / f\"{NIBASENAME}.res\"" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "if RES_FILE.exists():\n", - " with open(RES_FILE, \"r\") as file:\n", - " for line in file:\n", - " if line.split(\" \")[0] == \"Calib_Qbroad\":\n", - " QBROAD_I = float(re.split(\" +\", line)[1])\n", - " elif line.split(\" \")[0] == \"Calib_Qdamp\":\n", - " QDAMP_I = float(re.split(\" +\", line)[1])\n", - "else:\n", - " print(\"Ni example does not appear to be run\\n\")\n", - " print(\"The Ni example refines instrument parameters\\n\")\n", - " print(\"The instrument parameters are necessary to run this fit\\n\")\n", - " print(\"Please run the Ni example first\\n\")" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "If we want to run using multiprocessors, we can switch this to 'True'.
\n", - "This requires that the 'psutil' python package installed." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "RUN_PARALLEL = False" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "###### Functions that will carry out the refinement ##################
\n", - "9: We define a function 'make_recipe' to make the recipe that the fit will follow." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "def make_recipe(cif_path, dat_path):\n", - " \"\"\"\n", - " Creates and returns a Fit Recipe object\n", - " Parameters\n", - " ----------\n", - " cif_path : string, The full path to the structure CIF file to load.\n", - " dat_path : string, The full path to the PDF data to be fit.\n", - " Returns\n", - " ----------\n", - " recipe : The initialized Fit Recipe object using the datname and structure path\n", - " provided.\n", - " \"\"\"\n", - " # 10: Create a CIF file parsing object, parse and load the structure, and\n", - " # grab the space group name.\n", - " p_cif = getParser('cif')\n", - " stru1 = p_cif.parseFile(cif_path)\n", - " sg = p_cif.spacegroup.short_name\n", - "\n", - " # 11: Create a Profile object for the experimental dataset and\n", - " # tell this profile the range and mesh of points in r-space.\n", - " profile = Profile()\n", - " parser = PDFParser()\n", - " parser.parseFile(dat_path)\n", - " profile.loadParsedData(parser)\n", - " profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP)\n", - "\n", - " # 12: Create a PDF Generator object for a periodic structure model.\n", - " generator_crystal1 = PDFGenerator(\"G1\")\n", - " generator_crystal1.setStructure(stru1, periodic=True)\n", - "\n", - " # 13: Create a Fit Contribution object.\n", - " contribution = FitContribution(\"crystal\")\n", - " contribution.addProfileGenerator(generator_crystal1)\n", - "\n", - " # If you have a multi-core computer (you probably do), run your refinement in parallel!\n", - " if RUN_PARALLEL:\n", - " try:\n", - " import psutil\n", - " import multiprocessing\n", - " from multiprocessing import Pool\n", - " syst_cores = multiprocessing.cpu_count()\n", - " cpu_percent = psutil.cpu_percent()\n", - " avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores))\n", - " ncpu = int(np.max([1, avail_cores]))\n", - " pool = Pool(processes=ncpu)\n", - " generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map)\n", - " except ImportError:\n", - " print(\"\\nYou don't appear to have the necessary packages for parallelization\")\n", - "\n", - " # 14: Set the Fit Contribution profile to the Profile object.\n", - " contribution.setProfile(profile, xname=\"r\")\n", - "\n", - " # 15: Set an equation, based on your PDF generators. Here we add an extra layer\n", - " # of complexity, incorporating 'f' into our equation. This new term\n", - " # incorporates the effect of finite crystallite size damping on our PDF model.\n", - " # In this case we use a function which models a spherical NP 'sphericalCF'.\n", - " contribution.registerFunction(sphericalCF, name=\"f\")\n", - " contribution.setEquation(\"s1*G1*f\")\n", - "\n", - " # 16: Create the Fit Recipe object that holds all the details of the fit.\n", - " recipe = FitRecipe()\n", - " recipe.addContribution(contribution)\n", - "\n", - " # 17: Initialize the instrument parameters, Q_damp and Q_broad, and\n", - " # assign Q_max and Q_min.\n", - " generator_crystal1.qdamp.value = QDAMP_I\n", - " generator_crystal1.qbroad.value = QBROAD_I\n", - " generator_crystal1.setQmax(QMAX)\n", - " generator_crystal1.setQmin(QMIN)\n", - "\n", - " # 18: Add, initialize, and tag variables in the Fit Recipe object.\n", - " # In this case we also add 'psize', which is the NP size.\n", - " recipe.addVar(contribution.s1, SCALE_I, tag=\"scale\")\n", - " recipe.addVar(contribution.psize, PSIZE_I, tag=\"psize\")\n", - "\n", - " # 19: Use the srfit function 'constrainAsSpaceGroup' to constrain\n", - " # the lattice and ADP parameters according to the Fm-3m space group.\n", - " spacegroupparams = constrainAsSpaceGroup(generator_crystal1.phase,\n", - " sg)\n", - " for par in spacegroupparams.latpars:\n", - " recipe.addVar(par, value=CUBICLAT_I, fixed=False,\n", - " name=\"fcc_Lat\", tag=\"lat\")\n", - " for par in spacegroupparams.adppars:\n", - " recipe.addVar(par, value=UISO_I, fixed=False,\n", - " name=\"fcc_Uiso\", tag=\"adp\")\n", - "\n", - " # 20: Add delta, but not instrumental parameters to Fit Recipe.\n", - " # The instrumental parameters will remain fixed at values obtained from\n", - " # the Ni calibrant in our previous example. As we have not added them through\n", - " # recipe.addVar, they cannot be refined.\n", - " recipe.addVar(generator_crystal1.delta2,\n", - " name=\"Pt_Delta2\", value=DELTA2_I, tag=\"d2\")\n", - "\n", - " # 21: Return the Fit Recipe object to be optimized.\n", - " return recipe\n", - "\n", - " # End of function" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "22 We create a useful function 'plot_results' for writing a plot of the fit to disk." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "def plot_results(recipe, fig_name):\n", - " \"\"\"\n", - " Creates plots of the fitted PDF and residual, and writes them to disk\n", - " as *.pdf files.\n", - " Parameters\n", - " ----------\n", - " recipe : The optimized Fit Recipe object containing the PDF data\n", - " we wish to plot.\n", - " fig_name : Path object, the full path to the figure file to create.\n", - " Returns\n", - " ----------\n", - " None\n", - " \"\"\"\n", - " if not isinstance(fig_name, Path):\n", - " fig_name = Path(fig_name)\n", - " plt.clf()\n", - " plt.close('all')\n", - " # Get an array of the r-values we fitted over.\n", - " r = recipe.crystal.profile.x\n", - "\n", - " # Get an array of the observed PDF.\n", - " g = recipe.crystal.profile.y\n", - "\n", - " # Get an array of the calculated PDF.\n", - " gcalc = recipe.crystal.profile.ycalc\n", - "\n", - " # Make an array of identical shape as g which is offset from g.\n", - " diffzero = -0.65 * max(g) * np.ones_like(g)\n", - "\n", - " # Calculate the residual (difference) array and offset it vertically.\n", - " diff = g - gcalc + diffzero\n", - "\n", - " # Create a figure and an axis on which to plot\n", - " fig, ax1 = plt.subplots(1, 1)\n", - "\n", - " # Plot the difference offset line\n", - " ax1.plot(r, diffzero, lw=1.0, ls=\"--\", c=\"black\")\n", - "\n", - " # Plot the measured data\n", - " ax1.plot(r,\n", - " g,\n", - " ls=\"None\",\n", - " marker=\"o\",\n", - " ms=5,\n", - " mew=0.2,\n", - " mfc=\"None\",\n", - " label=\"G(r) Data\")\n", - "\n", - " # Plot the calculated data\n", - " ax1.plot(r, gcalc, lw=1.3, label=\"G(r) Fit\")\n", - "\n", - " # Plot the difference\n", - " ax1.plot(r, diff, lw=1.2, label=\"G(r) diff\")\n", - "\n", - " # Let's label the axes!\n", - " ax1.set_xlabel(r\"r ($\\mathrm{\\AA}$)\")\n", - " ax1.set_ylabel(r\"G ($\\mathrm{\\AA}$$^{-2}$)\")\n", - "\n", - " # Tune the tick markers. We are picky!\n", - " ax1.tick_params(axis=\"both\",\n", - " which=\"major\",\n", - " top=True,\n", - " right=True)\n", - "\n", - " # Set the boundaries on the x-axis\n", - " ax1.set_xlim(r[0], r[-1])\n", - "\n", - " # We definitely want a legend!\n", - " ax1.legend()\n", - "\n", - " # Let's use a tight layout. Shun wasted space!\n", - " plt.tight_layout()\n", - "\n", - " # This is going to make a figure pop up on screen for you to view.\n", - " # The script will pause until you close the figure!\n", - " plt.show()\n", - "\n", - " # Let's save the figure!\n", - " fig.savefig(fig_name.parent / f\"{fig_name.name}.pdf\", format=\"pdf\")\n", - "\n", - " # End of function" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "23: We again create a 'main' function to be run when we execute the script." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "def main():\n", - " \"\"\"\n", - " This will run by default when the file is executed using\n", - " 'python file.py' in the command line.\n", - " Parameters\n", - " ----------\n", - " None\n", - " Returns\n", - " ----------\n", - " None\n", - " \"\"\"\n", - "\n", - " # Make some folders to store our output files.\n", - " resdir = PWD / \"res\"\n", - " fitdir = PWD / \"fit\"\n", - " figdir = PWD / \"fig\"\n", - " folders = [resdir, fitdir, figdir]\n", - " for folder in folders:\n", - " if not folder.exists():\n", - " folder.mkdir()\n", - "\n", - " # Establish the location of the data and a name for our fit.\n", - " gr_path = DPATH / GR_NAME\n", - " basename = FIT_ID\n", - " print(basename)\n", - "\n", - " # Establish the full path of the CIF file with the structure of interest.\n", - " stru_path = DPATH / CIF_NAME\n", - "\n", - " # 24: Call 'make_recipe' to create our fit recipe.\n", - " recipe = make_recipe(str(stru_path),\n", - " str(gr_path))\n", - "\n", - " # Tell the Fit Recipe we want to write the maximum amount of\n", - " # information to the terminal during fitting.\n", - " recipe.fithooks[0].verbose = 3\n", - "\n", - " # 25: As before, we fix all parameters, create a list of tags and,\n", - " # loop over them refining sequentially. In this example, we've added\n", - " # 'psize' because we want to refine the nanoparticle size.\n", - " recipe.fix(\"all\")\n", - " tags = [\"lat\", \"scale\", \"psize\", \"adp\", \"d2\", \"all\"]\n", - " for tag in tags:\n", - " recipe.free(tag)\n", - " least_squares(recipe.residual, recipe.values, x_scale=\"jac\")\n", - "\n", - " # 26 Write the fitted data to a file.\n", - " profile = recipe.crystal.profile\n", - " profile.savetxt(fitdir / f\"{basename}.fit\")\n", - "\n", - " # 27 Print the fit results to the terminal.\n", - " res = FitResults(recipe)\n", - " res.printResults()\n", - "\n", - " # 28 Write the fit results to a file.\n", - " header = \"crystal_HF.\\n\"\n", - " res.saveResults(resdir / f\"{basename}.res\", header=header)\n", - "\n", - " # 29 Write a plot of the fit to a (pdf) file.\n", - " plot_results(recipe, figdir / basename)\n", - "\n", - " # End of function" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "This tells python to run the 'main' function we defined above." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "if __name__ == \"__main__\":\n", - " main()" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "End of file" - ] - } - ], - "metadata": { - "kernelspec": { - "display_name": "Python 3", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.6.4" - } - }, - "nbformat": 4, - "nbformat_minor": 2 -} diff --git a/docs/examples/pdf/fitNi/solutions/diffpy-cmi/fig/Fit_Ni_Bulk.pdf b/docs/examples/pdf/fitNi/solutions/diffpy-cmi/fig/Fit_Ni_Bulk.pdf deleted file mode 100644 index f5508dd9dfcb3d1f116e3ebca15e493c7c855ecb..0000000000000000000000000000000000000000 GIT binary patch literal 0 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