diff --git a/.buildinfo b/.buildinfo new file mode 100644 index 0000000..dbb26d7 --- /dev/null +++ b/.buildinfo @@ -0,0 +1,4 @@ +# Sphinx build info version 1 +# This file records the configuration used when building these files. When it is not found, a full rebuild will be done. +config: 5cb288256fb4b237182e90add3b2a0cf +tags: 645f666f9bcd5a90fca523b33c5a78b7 diff --git a/.codecov.yml b/.codecov.yml deleted file mode 100644 index 4af5eb2..0000000 --- a/.codecov.yml +++ /dev/null @@ -1,14 +0,0 @@ -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 deleted file mode 100644 index 07fa7c8..0000000 --- a/.codespell/ignore_lines.txt +++ /dev/null @@ -1,2 +0,0 @@ -;; 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 deleted file mode 100644 index e5385f6..0000000 --- a/.codespell/ignore_words.txt +++ /dev/null @@ -1,11 +0,0 @@ -;; 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 - -;; variable used in docs/examples/srfit_ex/debyemodelII.py -highT diff --git a/.flake8 b/.flake8 deleted file mode 100644 index 7b2865c..0000000 --- a/.flake8 +++ /dev/null @@ -1,13 +0,0 @@ -# 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, - doc/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 deleted file mode 100644 index b3454de..0000000 --- a/.github/ISSUE_TEMPLATE/bug_feature.md +++ /dev/null @@ -1,16 +0,0 @@ ---- -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/new_pack_proposal.md b/.github/ISSUE_TEMPLATE/new_pack_proposal.md deleted file mode 100644 index c1f7404..0000000 --- a/.github/ISSUE_TEMPLATE/new_pack_proposal.md +++ /dev/null @@ -1,38 +0,0 @@ ---- -name: New Pack Proposal -about: Interested in contributing a new pack? Follow the instructions here! -title: "feat: add `` to `diffpy.cmi`" -labels: "" -assignees: "" ---- - -## Pack description - - - -## Pack submission checklist - -- [ ] Fork and clone this repository and cd to the top level by running `cd diffpy.cmi`. -- [ ] Create a requirements file by running `touch requirements/packs/.txt`. List all dependencies for your pack. -- [ ] (OPTIONAL) Create a directory to place your examples, if applicable, by running `mkdir docs/examples//`. -- [ ] (OPTIONAL) Copy your example scripts and data under the directory you just made. If you have multiple examples, house them under their own separate directory (i.e. `...//example1` and `...//example2`). -- [ ] (OPTIONAL) Make a file under `docs/source/tutorial/` call `.rst` with `cp docs/source/tutorial/core.rst docs/source/tutorial/.rst`. Add your examples to the file in the same format as listed. -- [ ] List your pack and its dependencies under `docs/source/available-packs.rst` using the same format as the other packs. In this same file, add a description of your pack (1-2 sentences is recommended). -- [ ] Give yourself credit by listing your name and contributors to the pack you've created! - -## Local testing - -- [ ] Test to make sure the addition of your new pack worked by first creating a new environment and installing from source. Do this by running the following commands: - -``` -conda create -n testcmi-env diffpy.cmi -conda activate testcmi-env -pip install -e . -cmi install docs tests -``` - -- [ ] Run `cmi info` to see if your pack and any examples you may have added are listed there. -- [ ] Build and open the docs with the command `cd docs && make html && open build/html/index.html`. Navigate around the docs to make sure everything looks okay. -- [ ] Lastly, install your pack with `cmi install `. - -When the above items are complete, make a pull request (PR) with the changes, referencing this issue in the PR (i.e. "closes #issue-number"). diff --git a/.github/ISSUE_TEMPLATE/new_profile_proposal.md b/.github/ISSUE_TEMPLATE/new_profile_proposal.md deleted file mode 100644 index a6e879d..0000000 --- a/.github/ISSUE_TEMPLATE/new_profile_proposal.md +++ /dev/null @@ -1,31 +0,0 @@ ---- -name: New Profile Proposal -about: Interested in contributing a new profile? Follow the instructions here! -title: "feat: add `` to `diffpy.cmi`" -labels: "" -assignees: "" ---- - -## Profile submission checklist - -- [ ] Fork and clone this repository and cd to the top level by running `cd diffpy.cmi`. -- [ ] Create a requirements file by running `touch requirements/profiles/.yml`. List all packs used in this profile under the header `packs:` in a bulleted list. All additional packages used (if any) should be listed under `extras:` in a similar fashion (see [this file](https://github.com/diffpy/diffpy.cmi/blob/main/requirements/profiles/all.yml) for reference). If no additional packages are required, add the `extras:` header but leave the entries empty. -- [ ] List your profile and its dependencies under `docs/source/available-profiles.rst` using the same format as the other profiles. In this same file, add a description of your profile (1-2 sentences is recommended). -- [ ] Give yourself credit by listing your name and contributors to the profile you've created! - -## Local testing - -- [ ] Test to make sure the addition of your new profile worked by first creating a new environment and installing from source. Do this by running the following commands: - -``` -conda create -n testcmi-env diffpy.cmi -conda activate testcmi-env -pip install -e . -cmi install docs tests -``` - -- [ ] Run `cmi info` to see if your profile is listed there. -- [ ] Build and open the docs with the command `cd docs && make html && open build/html/index.html`. Navigate around the docs to make sure everything looks okay. -- [ ] Lastly, install your profile with `cmi install `. - -When the above items are complete, make a pull request (PR) with the changes, referencing this issue in the PR (i.e. "closes #issue-number"). diff --git a/.github/ISSUE_TEMPLATE/release_checklist.md b/.github/ISSUE_TEMPLATE/release_checklist.md deleted file mode 100644 index 873b0eb..0000000 --- a/.github/ISSUE_TEMPLATE/release_checklist.md +++ /dev/null @@ -1,51 +0,0 @@ ---- -name: Release -about: Checklist and communication channel for PyPI and GitHub release -title: "Ready for PyPI/GitHub release" -labels: "release" -assignees: "" ---- - -### checklist for diffpy.cmi - -- [ ] Manually trigger the `validate-examples.yml` workflow to run all example scripts. -- [ ] Make sure available examples, packs, and profiles are listed in the docs. Check this by installing locally with `pip install .`, building the docs with `cmi install docs && cd docs && make html && open build/html/index.html`, running `cmi info`, and comparing the output to what is listed under "Examples" in the docs. - -### 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 `test.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 deleted file mode 100644 index 1099d86..0000000 --- a/.github/PULL_REQUEST_TEMPLATE/pull_request_template.md +++ /dev/null @@ -1,15 +0,0 @@ -### 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 deleted file mode 100644 index 3de2a5a..0000000 --- a/.github/workflows/build-wheel-release-upload.yml +++ /dev/null @@ -1,18 +0,0 @@ -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: - release: - uses: scikit-package/release-scripts/.github/workflows/_build-wheel-release-upload.yml@v0 - with: - project: diffpy.cmi - c_extension: false - maintainer_GITHUB_username: sbillinge - secrets: - PYPI_TOKEN: ${{ secrets.PYPI_TOKEN }} - PAT_TOKEN: ${{ secrets.PAT_TOKEN }} diff --git a/.github/workflows/check-news-item.yml b/.github/workflows/check-news-item.yml deleted file mode 100644 index eed2140..0000000 --- a/.github/workflows/check-news-item.yml +++ /dev/null @@ -1,12 +0,0 @@ -name: Check for News - -on: - pull_request_target: - branches: - - main - -jobs: - check-news-item: - uses: scikit-package/release-scripts/.github/workflows/_check-news-item.yml@v0 - with: - project: diffpy.cmi diff --git a/.github/workflows/matrix-and-codecov-on-merge-to-main.yml b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml deleted file mode 100644 index 9a70e7d..0000000 --- a/.github/workflows/matrix-and-codecov-on-merge-to-main.yml +++ /dev/null @@ -1,41 +0,0 @@ -name: CI - -on: - push: - branches: - - main - release: - types: - - prereleased - - published - workflow_dispatch: - -jobs: - matrix-coverage: - uses: scikit-package/release-scripts/.github/workflows/_matrix-and-codecov-on-merge-to-main.yml@v0 - with: - project: diffpy.cmi - c_extension: false - headless: false - run: | - set -Eeuo pipefail - echo "Test cmds" - cmi -h - cmi info - cmi info packs - cmi info profiles - cmi info examples - cmi env - cmi install plotting - if [ "${RUNNER_OS}" != "Windows" ]; then - conda list | grep -i ipympl - else - source "$(cygpath -u "$CONDA")/etc/profile.d/conda.sh" - conda activate test - conda list | grep -i ipympl - fi - - echo "Running tests for diffpy.cmi dependencies" - cmi install _tests - secrets: - CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} diff --git a/.github/workflows/publish-docs-on-release.yml b/.github/workflows/publish-docs-on-release.yml deleted file mode 100644 index aa5a552..0000000 --- a/.github/workflows/publish-docs-on-release.yml +++ /dev/null @@ -1,12 +0,0 @@ -name: Deploy Documentation on Release - -on: - workflow_dispatch: - -jobs: - docs: - uses: scikit-package/release-scripts/.github/workflows/_publish-docs-on-release.yml@v0 - with: - project: diffpy.cmi - c_extension: false - headless: false diff --git a/.github/workflows/tests-on-pr.yml b/.github/workflows/tests-on-pr.yml deleted file mode 100644 index 4ac6831..0000000 --- a/.github/workflows/tests-on-pr.yml +++ /dev/null @@ -1,35 +0,0 @@ -name: Tests on PR - -on: - pull_request: - workflow_dispatch: - -jobs: - tests-on-pr: - uses: scikit-package/release-scripts/.github/workflows/_tests-on-pr.yml@v0 - with: - project: diffpy.cmi - c_extension: false - headless: false - run: | - set -Eeuo pipefail - echo "Test cmds" - cmi -h - cmi info - cmi info packs - cmi info profiles - cmi info examples - cmi env - cmi install plotting - if [ "${RUNNER_OS}" != "Windows" ]; then - conda list | grep -i ipympl - else - source "$(cygpath -u "$CONDA")/etc/profile.d/conda.sh" - conda activate test - conda list | grep -i ipympl - fi - - echo "Running tests for diffpy.cmi dependencies" - cmi install _tests - secrets: - CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} diff --git a/.github/workflows/validate-examples.yml b/.github/workflows/validate-examples.yml deleted file mode 100644 index 2ccf311..0000000 --- a/.github/workflows/validate-examples.yml +++ /dev/null @@ -1,52 +0,0 @@ -name: Validate Examples - -on: - workflow_dispatch: - -jobs: - validate-examples: - defaults: - run: - shell: bash -l {0} - - runs-on: ubuntu-latest - - steps: - - name: Check out repository - uses: actions/checkout@v4 - - - name: Initialize miniconda - uses: conda-incubator/setup-miniconda@v3 - with: - activate-environment: test - channels: conda-forge - auto-update-conda: true - auto-activate-base: false - python-version: 3.13 - - - name: Conda config - run: >- - conda config --set always_yes yes - --set changeps1 no - - - name: Install dependencies - run: | - conda install --file requirements/conda.txt - conda install --file requirements/tests.txt - - if [ -d requirements/packs ]; then - for f in requirements/packs/*.txt; do - if [ -f "$f" ]; then - echo "Installing dependencies from $f" - conda install --file "$f" - fi - done - fi - - python -m pip install . --no-deps - - - name: Run example scripts - run: | - set -Eeuo pipefail - echo "Running example scripts" - pytest validators/validate_examples.py --cov diff --git a/.gitignore b/.gitignore deleted file mode 100644 index 099e294..0000000 --- a/.gitignore +++ /dev/null @@ -1,93 +0,0 @@ -# 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 deleted file mode 100644 index 86f162b..0000000 --- a/.isort.cfg +++ /dev/null @@ -1,5 +0,0 @@ -[settings] -# Keep import statement below line_length character limit -line_length = 79 -multi_line_output = 3 -include_trailing_comma = True diff --git a/tests/test_cli.py b/.nojekyll similarity index 100% rename from tests/test_cli.py rename to .nojekyll diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml deleted file mode 100644 index 0e4a84d..0000000 --- a/.pre-commit-config.yaml +++ /dev/null @@ -1,66 +0,0 @@ -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 deleted file mode 100644 index 47f7a01..0000000 --- a/.readthedocs.yaml +++ /dev/null @@ -1,13 +0,0 @@ -version: 2 - -build: - os: "ubuntu-22.04" - tools: - python: "latest" - -python: - install: - - requirements: requirements/docs.txt - -sphinx: - configuration: doc/source/conf.py diff --git a/AUTHORS.rst b/AUTHORS.rst deleted file mode 100644 index 8185809..0000000 --- a/AUTHORS.rst +++ /dev/null @@ -1,10 +0,0 @@ -Authors -======= - -Simon Billinge and members of the Billinge Group - -Contributors ------------- - -For a list of contributors, visit -https://github.com/diffpy/diffpy.cmi/graphs/contributors diff --git a/CHANGELOG.rst b/CHANGELOG.rst deleted file mode 100644 index baa6442..0000000 --- a/CHANGELOG.rst +++ /dev/null @@ -1,56 +0,0 @@ -============= -Release notes -============= - -.. current developments - -3.1.1 -===== - -**Added:** - -* Add test for ``copy_examples``. -* Added ``print_info`` function. -* Add workflow to run ``examples/validate_examples.py`` manually. -* Add modules ``cli``, ``conda``, ``installer``, ``log``, ``packsmanager``, ``profilesmanager``. -* Add cmi cli commands for managing/installing profiles and packs; example and manual commands. -* Add `all.yml` for profile installation demonstration. -* Add `_tests.yml` profile for profile post-steps demonstration. -* Add test for building examples dict. -* Add tests that run PDF example scripts -* Add example for installing pdf pack and add example scripts. -* Add line fitting example. -* Add functionality for copying examples. -* Add temp dir fixture for testing. -* Add BG stylesheets for plotting. -* Add tutorial on `linefit` to documentation. -* Add installation instructions for packs. -* Add diffpy.cmi as entrypoint. -* Added ``print_profiles`` function. -* Add comprehensive documentation highlighting new cli changes. - -**Changed:** - -* Changed workflow so that ``validate_examples.py`` is ran only on manual triggers. -* Update names to skpkg standard. -* Change requirements dir for packs and profiles management. -* Change example dict build process. -* Changed the cli syntax. -* change examples directory structure to insert the name of the ``pack" that the examples exemplify. - -**Fixed:** - -* Fixed how paths are handled in tests for different operating systems. - - -0.0.1 -===== - -**Added:** - -* Add CLI to return diffpy.cmi version and help page. -* Add getting started page to docs with link to primer book. -* Add section to docs for community-driven modules. -* Add long description to README. -* Add light-weight documentation migrated from old diffpy-CMI documentation. -* Add bulk Ni PDF fitting tutorial. diff --git a/CODE-OF-CONDUCT.rst b/CODE-OF-CONDUCT.rst deleted file mode 100644 index e8199ca..0000000 --- a/CODE-OF-CONDUCT.rst +++ /dev/null @@ -1,133 +0,0 @@ -===================================== - 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 deleted file mode 100644 index 9cc6a9d..0000000 --- a/LICENSE.rst +++ /dev/null @@ -1,29 +0,0 @@ -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 deleted file mode 100644 index 0f89fb7..0000000 --- a/MANIFEST.in +++ /dev/null @@ -1,15 +0,0 @@ -graft src -graft tests -graft requirements - -include AUTHORS.rst LICENSE*.rst README.rst - -# include examples inside the package -recursive-include docs/examples * - -# 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 deleted file mode 100644 index abfcbd8..0000000 --- a/README.rst +++ /dev/null @@ -1,167 +0,0 @@ -|Icon| |title|_ -=============== - -.. |title| replace:: diffpy.cmi -.. _title: https://diffpy.github.io/diffpy.cmi - -.. |Icon| image:: https://avatars.githubusercontent.com/diffpy - :target: https://diffpy.github.io/diffpy.cmi - :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.cmi/actions/workflows/matrix-and-codecov-on-merge-to-main.yml/badge.svg - :target: https://github.com/diffpy/diffpy.cmi/actions/workflows/matrix-and-codecov-on-merge-to-main.yml - -.. |Codecov| image:: https://codecov.io/gh/diffpy/diffpy.cmi/branch/main/graph/badge.svg - :target: https://codecov.io/gh/diffpy/diffpy.cmi - -.. |Forge| image:: https://img.shields.io/conda/vn/conda-forge/diffpy.cmi - :target: https://anaconda.org/conda-forge/diffpy.cmi - -.. |PR| image:: https://img.shields.io/badge/PR-Welcome-29ab47ff - -.. |PyPI| image:: https://img.shields.io/pypi/v/diffpy.cmi - :target: https://pypi.org/project/diffpy.cmi/ - -.. |PythonVersion| image:: https://img.shields.io/pypi/pyversions/diffpy.cmi - :target: https://pypi.org/project/diffpy.cmi/ - -.. |Tracking| image:: https://img.shields.io/badge/issue_tracking-github-blue - :target: https://github.com/diffpy/diffpy.cmi/issues - -Complex modeling infrastructure: a modular framework for multi-modal modeling of scientific data. - -DiffPy.CMI is designed as an extensible complex modeling infrastructure. Users and developers can readily integrate novel data types and constraints into custom workflows. While widely used for advanced analysis of structural data, the framework is general and can be applied to any problem where model parameters are refined to fit calculated quantities to data. - -DiffPy.CMI is a community-driven project that supports Unix, Linux, macOS, and Windows platforms. It is designed to be used in Python scripts enabling flexible scripting and automation for advanced and reproducible workflows. Users are encouraged to leverage the software for their modeling needs and to contribute feedback, use cases, and extensions through the project community. - -For more information about the diffpy.cmi library, please consult our `online documentation `_. - -Citation --------- - -If you use diffpy.cmi in a scientific publication, we would like you to cite this package as - - Juhás, P.; Farrow, C. L.; Yang, X.; Knox, K. R.; Billinge, S. J. L. Complex Modeling: A Strategy and Software Program for Combining Multiple Information Sources to Solve Ill Posed Structure and Nanostructure Inverse Problems. Acta Crystallogr A Found Adv 2015, 71 (6), 562–568. https://doi.org/10.1107/S2053273315014473. - -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.cmi_env`` :: - - conda create -n diffpy.cmi_env diffpy.cmi - conda activate diffpy.cmi_env - -To confirm that the installation was successful, type :: - - python -c "import diffpy.cmi; print(diffpy.cmi.__version__)" - -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.cmi_env`` environment, type :: - - pip install diffpy.cmi - -If you prefer to install from sources, after installing the dependencies, obtain the source archive from -`GitHub `_. Once installed, ``cd`` into your ``diffpy.cmi`` directory -and run the following :: - - pip install . - -Getting Started ---------------- - -Use the `cmi` command-line interface to install and manage modular optional dependencies, known as `packs`, -and to configure or execute user-defined workflows that combine multiple packs with optional post-installation steps, -known as `profiles`. To use `cmi`, you can run the following example commands: - - Show available commands and options, - -.. code-block:: bash - - cmi -h - -List installed and available packs and profiles, - -.. code-block:: bash - - cmi pack list - cmi profile list - -Show details of a specific pack or profile, - -.. code-block:: bash - - cmi pack show - cmi profile show - -Install a pack or profile (by name or path), - -.. code-block:: bash - - cmi install - -List and get installed examples, - -.. code-block:: bash - - cmi example list - cmi example (copy) - -You may consult our `online documentation `_ for more information, -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.cmi -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.cmi please visit the project `web-page `_ or email Simon Billinge at sb2896@columbia.edu. - -Acknowledgements ----------------- - -``diffpy.cmi`` is built and maintained with `scikit-package `_. diff --git a/docs/source/img/CMI-logo.png b/_images/CMI-logo.png similarity index 100% rename from docs/source/img/CMI-logo.png rename to _images/CMI-logo.png diff --git a/docs/source/img/Ni_fit.png b/_images/Ni_fit.png similarity index 100% rename from docs/source/img/Ni_fit.png rename to _images/Ni_fit.png diff --git a/docs/source/img/cmi_problem_types.png b/_images/cmi_problem_types.png similarity index 100% rename from docs/source/img/cmi_problem_types.png rename to _images/cmi_problem_types.png diff --git a/docs/source/img/diffpycmi_screenshot.png b/_images/diffpycmi_screenshot.png similarity index 100% rename from docs/source/img/diffpycmi_screenshot.png rename to _images/diffpycmi_screenshot.png diff --git a/docs/source/img/issue_template.png b/_images/issue_template.png similarity index 100% rename from docs/source/img/issue_template.png rename to _images/issue_template.png diff --git a/docs/source/img/linefitfig1.png b/_images/linefitfig1.png similarity index 100% rename from docs/source/img/linefitfig1.png rename to _images/linefitfig1.png diff --git a/docs/source/img/linefitfig2.png b/_images/linefitfig2.png similarity index 100% rename from docs/source/img/linefitfig2.png rename to _images/linefitfig2.png diff --git a/docs/source/img/linefitfig3.png b/_images/linefitfig3.png similarity index 100% rename from docs/source/img/linefitfig3.png rename to _images/linefitfig3.png diff --git a/docs/source/img/makerecipe_flow.png b/_images/makerecipe_flow.png similarity index 100% rename from docs/source/img/makerecipe_flow.png rename to _images/makerecipe_flow.png diff --git a/docs/source/img/pdfprimer.png b/_images/pdfprimer.png similarity index 100% rename from docs/source/img/pdfprimer.png rename to _images/pdfprimer.png diff --git a/_modules/diffpy/cmi/cli.html b/_modules/diffpy/cmi/cli.html new file mode 100644 index 0000000..46161b3 --- /dev/null +++ b/_modules/diffpy/cmi/cli.html @@ -0,0 +1,507 @@ + + + + + + + + diffpy.cmi.cli — diffpy.cmi 3.1.1 documentation + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +

Source code for diffpy.cmi.cli

+#!/usr/bin/env python
+##############################################################################
+#
+# (c) 2025 The Trustees of Columbia University in the City of New York.
+# All rights reserved.
+#
+# File coded by: Tieqiong Zhang and members of the Billinge Group.
+#
+# See GitHub contributions for a more detailed list of contributors.
+# https://github.com/diffpy/diffpy.cmi/graphs/contributors
+#
+# See LICENSE.rst for license information.
+#
+##############################################################################
+
+import argparse
+from pathlib import Path
+from typing import List, Optional, Tuple
+
+from diffpy.cmi import __version__
+from diffpy.cmi.conda import env_info
+from diffpy.cmi.log import plog, set_log_mode
+from diffpy.cmi.packsmanager import PacksManager
+from diffpy.cmi.profilesmanager import ProfilesManager
+
+
+# Manual
+

+[docs]
+def open_manual_and_exit() -> None:
+    """Open the manual in a web browser and exit.
+
+    Notes
+    -----
+    This function terminates the process with ``SystemExit(0)``.
+    """
+    import webbrowser
+
+    url = "https://diffpy.org/diffpy.cmi"
+    plog.info("Opening manual at %s", url)
+    webbrowser.open(url)
+    raise SystemExit(0)

+
+
+
+# Parser
+def _build_parser() -> argparse.ArgumentParser:
+    """Build and return the top-level argument parser for the CLI.
+
+    Returns
+    -------
+    argparse.ArgumentParser
+        Configured parser with all subcommands and options.
+    """
+    p = argparse.ArgumentParser(
+        prog="cmi",
+        description=(
+            """\
+Welcome to diffpy.cmi, a complex modeling infrastructure for
+multi-modal analysis of scientific data.
+
+Diffpy.cmi is designed as an extensible complex modeling
+infrastructure. Users and developers can readily integrate
+novel data types and constraints into custom workflows. While
+widely used for advanced analysis of structural data, the
+framework is general and can be applied to any problem where
+model parameters are refined to fit calculated quantities to
+data.
+
+Diffpy.cmi is comprised of modular units called 'packs' and
+'profiles' that facilitate tailored installations for specific
+scientific applications. Run 'cmi info -h' for more details.
+"""
+        ),
+        formatter_class=argparse.RawDescriptionHelpFormatter,
+    )
+    p.add_argument(
+        "-v", "--verbose", action="store_true", help="Enable debug logging."
+    )
+    p.add_argument(
+        "-V",
+        "--version",
+        action="version",
+        version=f"diffpy.cmi {__version__}",
+    )
+    p.add_argument(
+        "--manual",
+        action="store_true",
+        help="Open online documentation and exit.",
+    )
+    p.set_defaults()
+    sub = p.add_subparsers(dest="cmd", metavar="<command>")
+    # example
+    p_info = sub.add_parser(
+        "info",
+        help=("Prints info about packs, profiles, and examples.\n "),
+        description=(
+            """
+Definitions:
+pack:       A collection of data processing routines, models, and examples.
+            For example, the 'pdf' pack contains packages used for modeling
+            and refinement of the Atomic Pair Distribution Function (PDF).
+
+profile:    A set of pre-defined packs or configurations for a specific
+            scientific workflow. Profiles can be installed or customized
+            for different use cases.
+
+examples:   Example scripts or folders that can be copied locally using
+            'cmi copy <example_name>'.
+    """
+        ),
+        formatter_class=argparse.RawDescriptionHelpFormatter,
+    )
+    p_info.set_defaults()
+    sub_info = p_info.add_subparsers(dest="info_cmd", metavar="<command>")
+    sub_info.add_parser(
+        "packs", help="Show available and installed packs."
+    ).set_defaults()
+    sub_info.add_parser(
+        "profiles", help="Show available and installed profiles."
+    ).set_defaults()
+    sub_info.add_parser(
+        "examples", help="Show available examples to copy."
+    ).set_defaults()
+    # install (multiple targets)
+    p_install = sub.add_parser("install", help="Install packs/profiles.")
+    p_install.add_argument(
+        "targets",
+        nargs="*",
+        help="One or more targets: pack/profile base names \
+              or absolute profile file/dir.",
+    )
+    p_install.add_argument(
+        "-c",
+        "--channel",
+        dest="default_channel",
+        default="conda-forge",
+        help="Default conda channel for packages \
+            without explicit per-line channel.",
+    )
+    p_install.set_defaults()
+
+    p_copy = sub.add_parser(
+        "copy",
+        help="Copy example directories.",
+        description="Copy example directories to the current "
+        "or specified location.",
+        usage="cmi copy [-h] [-t DIR] [-f] <commands>...",
+    )
+    p_copy.add_argument(
+        "name",
+        nargs="+",
+        help="Example name(s) to copy. Use `cmi info examples` to list.",
+    )
+    p_copy.add_argument(
+        "-t",
+        "--target-dir",
+        dest="target_dir",
+        metavar="DIR",
+        help="Target directory to copy examples into. "
+        "Defaults to current working directory.",
+    )
+    p_copy.add_argument(
+        "-f",
+        "--force",
+        action="store_true",
+        help="Force overwrite existing files and merge directories.",
+    )
+    p_copy.set_defaults(func=_cmd_copy)
+    # env
+    sub.add_parser("env", help="Show basic conda environment info")
+    return p
+
+
+def _resolve_target_for_install(s: str) -> Tuple[str, Path]:
+    """Return ('pack'|'profile', absolute path) for a single install
+    target.
+
+    Delegates resolution to manager resolvers to keep rules centralized:
+    :meth:`PacksManager._resolve_pack_file` and
+    :meth:`ProfilesManager._resolve_profile_file`.
+    """
+    mgr = PacksManager()
+    pm = ProfilesManager()
+    p = Path(s)
+
+    if p.is_absolute():
+        return "profile", pm._resolve_profile_file(p)
+
+    pack_path = None
+    profile_path = None
+    try:
+        pack_path = mgr._resolve_pack_file(s)
+    except FileNotFoundError:
+        pass
+    try:
+        profile_path = pm._resolve_profile_file(s)
+    except FileNotFoundError:
+        pass
+
+    if pack_path and profile_path:
+        raise ValueError(
+            f"Ambiguous install target '{s}': both a pack and a profile exist."
+        )
+    if pack_path:
+        return "pack", pack_path
+    if profile_path:
+        return "profile", profile_path
+    raise FileNotFoundError(f"No installed pack or profile named '{s}' found.")
+
+
+def _cmd_install(ns: argparse.Namespace) -> int:
+    """Handle `cmi install` subcommand for packs and profiles.
+
+    Parameters
+    ----------
+    ns : argparse.Namespace
+        Parsed arguments for the install subparser.
+
+    Returns
+    -------
+    int
+        Exit code (``0`` on success; non-zero on failure).
+    """
+    if not getattr(ns, "targets", None):
+        plog.error(
+            "Missing install targets. "
+            "Provide pack/profile names or an absolute profile path."
+        )
+        ns._parser.print_help()
+        return 1
+    rc = 0
+    mgr = PacksManager()
+    pm = ProfilesManager()
+    for tgt in ns.targets:
+        try:
+            kind, path = _resolve_target_for_install(tgt)
+            if kind == "pack":
+                r = mgr.install_pack(path.stem)
+            else:
+                r = pm.install(path if path.is_absolute() else path.stem)
+            if isinstance(r, bool):
+                if not r:
+                    rc = max(rc, 1)
+            elif isinstance(r, int):
+                rc = max(rc, r)
+        except (ValueError, FileNotFoundError) as e:
+            plog.error("%s", e)
+            ns._parser.print_help()
+            rc = max(rc, 1)
+        except Exception as e:
+            plog.error("%s", e)
+            rc = max(rc, 1)
+    return rc
+
+
+def _cmd_env(_: argparse.Namespace) -> int:
+    """Print basic conda environment information.
+
+    Parameters
+    ----------
+    _ : argparse.Namespace
+        Unused parsed arguments placeholder.
+
+    Returns
+    -------
+    int
+        Always ``0``.
+    """
+    info = env_info()
+    print("Conda environment:")
+    print(f"  available : {info.available}")
+    print(f"  mamba     : {info.mamba}")
+    print(f"  env_name  : {info.env_name or '(unknown)'}")
+    print(f"  prefix    : {info.prefix or '(unknown)'}")
+    return 0
+
+
+def _cmd_info(ns: argparse.Namespace) -> int:
+    """Handle `cmi info` subcommands.
+
+    Parameters
+    ----------
+    ns : argparse.Namespace
+        Parsed arguments for the info subparser.
+
+    Returns
+    -------
+    int
+        Exit code (``0`` on success; non-zero on failure).
+    """
+    packsmanager = PacksManager()
+    profilemanager = ProfilesManager()
+    if ns.info_cmd is None:
+        packsmanager.print_info()
+        print("\nINFO: Run `cmi info -h` for more options.")
+        return 0
+    if ns.info_cmd == "packs":
+        packsmanager.print_packs()
+        return 0
+    if ns.info_cmd == "profiles":
+        profilemanager.print_profiles()
+        return 0
+    if ns.info_cmd == "examples":
+        packsmanager.print_examples()
+        return 0
+    ns._parser.print_help()
+    return 2
+
+
+def _cmd_copy(ns: argparse.Namespace) -> int:
+    """Handle `cmi copy` subcommand for copying example directories.
+
+    Parameters
+    ----------
+    ns : argparse.Namespace
+        Parsed arguments for the copy subparser.
+
+    Returns
+    -------
+    int
+        Exit code (``0`` on success; non-zero on failure).
+    """
+    names = getattr(ns, "name", None)
+    target_dir = getattr(ns, "target_dir", None)
+    force = getattr(ns, "force", False)
+
+    if not names:
+        plog.error(
+            "Missing example name(s). Use `cmi info examples` to see options."
+        )
+        ns._parser.print_help()
+        return 1
+
+    try:
+        pkm = PacksManager()
+        pkm.copy_examples(names, target_dir=target_dir, force=force)
+        return 0
+    except FileNotFoundError as e:
+        plog.error("%s", e)
+        return 1
+
+
+

+[docs]
+def main(argv: Optional[List[str]] = None) -> int:
+    """Run the CMI CLI.
+
+    Parameters
+    ----------
+    argv : list of str, optional
+        Argument vector to parse. When ``None``, defaults to ``sys.argv[1:]``.
+
+    Returns
+    -------
+    int
+        Process exit code (``0`` success, ``1`` failure, ``2`` usage error).
+    """
+    parser = _build_parser()
+    ns = parser.parse_args(argv)
+    set_log_mode(ns.verbose)
+    if ns.manual:
+        open_manual_and_exit()
+    if ns.cmd is None:
+        parser.print_help()
+        return 2
+    if ns.cmd == "info":
+        return _cmd_info(ns)
+    if ns.cmd == "copy":
+        return _cmd_copy(ns)
+    if ns.cmd == "install":
+        return _cmd_install(ns)
+    if ns.cmd == "env":
+        return _cmd_env(ns)
+    plog.error("Unknown command: %s", ns.cmd)
+    return 2

+
+
+
+if __name__ == "__main__":
+    raise SystemExit(main())
+
+ +
+
+
+ +
+ +
+

© Copyright 2025, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/_modules/diffpy/cmi/conda.html b/_modules/diffpy/cmi/conda.html new file mode 100644 index 0000000..a816981 --- /dev/null +++ b/_modules/diffpy/cmi/conda.html @@ -0,0 +1,482 @@ + + + + + + + + diffpy.cmi.conda — diffpy.cmi 3.1.1 documentation + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +

Source code for diffpy.cmi.conda

+#!/usr/bin/env python
+##############################################################################
+#
+# (c) 2025 The Trustees of Columbia University in the City of New York.
+# All rights reserved.
+#
+# File coded by: Tieqiong Zhang and members of the Billinge Group.
+#
+# See GitHub contributions for a more detailed list of contributors.
+# https://github.com/diffpy/diffpy.cmi/graphs/contributors
+#
+# See LICENSE.rst for license information.
+#
+##############################################################################
+
+import json
+import os
+import subprocess
+import sys
+from dataclasses import dataclass
+from pathlib import Path
+from typing import List, Optional, Sequence, Tuple
+
+from diffpy.cmi.log import is_debug, plog
+
+__all__ = [
+    "CondaEnvInfo",
+    "env_info",
+    "available",
+    "mamba_available",
+    "list_installed_names",
+    "install_specs",
+    "reset_cache",
+    "run",
+]
+
+# Environment info
+
+
+

+[docs]
+@dataclass
+class CondaEnvInfo:
+    """Snapshot of conda/mamba availability and the active environment.
+
+    Parameters
+    ----------
+    available : bool
+        Whether ``conda`` is available on ``PATH``.
+    mamba : bool
+        Whether ``mamba`` is available on ``PATH``.
+    env_name : str or None
+        Name of the active environment, if known.
+    prefix : str or None
+        Filesystem prefix of the active environment, if known.
+    """
+
+    available: bool
+    mamba: bool
+    env_name: Optional[str]
+    prefix: Optional[str]

+
+
+
+

+[docs]
+def run(
+    cmd: Sequence[str],
+    cwd: Optional[Path] = None,
+    *,
+    capture: Optional[bool] = None,
+) -> Tuple[int, str]:
+    """Run a subprocess with sensible, mode-dependent defaults.
+
+    The function does **not** decide logging policy. It simply runs the
+    command and returns the exit code and combined output. Visibility of
+    the child output follows CMI's current log mode:
+
+    - In **debug** mode: stream output live by default.
+    - In **user** mode: capture output quietly by default.
+
+    Parameters
+    ----------
+    cmd : sequence of str
+        Command and arguments.
+    cwd : path-like, optional
+        Working directory for the child process.
+    capture : bool or None, optional
+        Override the default visibility. ``True`` forces capture; ``False``
+        forces streaming; ``None`` selects the mode-dependent default.
+
+    Returns
+    -------
+    tuple of (int, str)
+        Exit code and captured output (empty string when streaming).
+
+    Notes
+    -----
+    When capturing in debug mode, the output is also echoed so developers
+    still see live progress.
+    """
+    dbg = is_debug()
+    do_capture = (not dbg) if capture is None else bool(capture)
+    qcmd = " ".join(str(x) for x in cmd)
+
+    win = os.name == "nt"
+    prog = str(cmd[0]).lower() if cmd else ""
+    needs_cmd = win and (
+        prog.endswith("\\conda.bat")
+        or prog.endswith("\\mamba.bat")
+        or prog in ("conda", "conda.bat", "mamba", "mamba.bat")
+    )
+    argv = (["cmd", "/c"] + list(cmd)) if needs_cmd else list(cmd)
+
+    try:
+        if do_capture:
+            cp = subprocess.run(
+                argv,
+                cwd=str(cwd) if cwd else None,
+                capture_output=True,
+                text=True,
+                check=False,
+            )
+            rc = cp.returncode
+            out = (cp.stdout or "") + (cp.stderr or "")
+            # In debug, also echo captured output so devs see it live
+            if dbg:
+                if cp.stdout:
+                    sys.stdout.write(cp.stdout)
+                if cp.stderr:
+                    sys.stderr.write(cp.stderr)
+                if cp.stdout or cp.stderr:
+                    sys.stdout.flush()
+                    sys.stderr.flush()
+        else:
+            cp = subprocess.run(
+                argv,
+                cwd=str(cwd) if cwd else None,
+                text=True,
+                check=False,
+            )
+            rc = cp.returncode
+            out = ""
+        if rc != 0:
+            plog.debug("Command failed (%d): %s", rc, qcmd)
+        return rc, out
+    except FileNotFoundError as e:
+        plog.debug("Command not found: %s (%s)", cmd[0], e)
+        return 127, str(e)

+
+
+
+

+[docs]
+def available() -> bool:
+    """Return whether ``conda`` is available on PATH.
+
+    Returns
+    -------
+    bool
+        ``True`` if the ``conda`` executable can be invoked.
+    """
+    rc, _ = run(["conda", "--version"])
+    return rc == 0

+
+
+
+

+[docs]
+def mamba_available() -> bool:
+    """Return whether ``mamba`` is available on PATH.
+
+    Returns
+    -------
+    bool
+        ``True`` if the ``mamba`` executable can be invoked.
+    """
+    rc, _ = run(["mamba", "--version"])
+    return rc == 0

+
+
+
+

+[docs]
+def env_info() -> CondaEnvInfo:
+    """Return availability and active-environment metadata.
+
+    Returns
+    -------
+    CondaEnvInfo
+        Structured information assembled from ``conda info --json`` and
+        availability probes.
+    """
+    rc, out = run(["conda", "info", "--json"], capture=True)
+    if rc == 0:
+        try:
+            data = json.loads(out) if out else None
+        except Exception as e:
+            plog.debug("Failed to parse JSON: %s", e)
+            data = None
+    else:
+        data = None
+    env_name = None
+    prefix = None
+    if isinstance(data, dict):
+        env_name = data.get("active_prefix_name")
+        prefix = data.get("active_prefix") or data.get("default_prefix")
+    return CondaEnvInfo(
+        available=available(),
+        mamba=mamba_available(),
+        env_name=env_name,
+        prefix=prefix,
+    )

+
+
+
+_installed_names_cache: Optional[set[str]] = None
+
+
+

+[docs]
+def reset_cache() -> None:
+    """Reset the internal cache of installed package names."""
+    global _installed_names_cache
+    _installed_names_cache = None

+
+
+
+

+[docs]
+def list_installed_names() -> List[str]:
+    """Return conda package names from ``conda list --json``.
+
+    Results are cached for the current process to reduce repeated shell calls.
+
+    Returns
+    -------
+    list of str
+        Sorted unique package names.
+    """
+    global _installed_names_cache
+    if _installed_names_cache is not None:
+        return sorted(_installed_names_cache)
+
+    rc, out = run(["conda", "list", "--json"], capture=True)
+    names: set[str] = set()
+    if rc == 0:
+        try:
+            arr = json.loads(out) or []
+            for rec in arr:
+                n = (rec or {}).get("name")
+                if isinstance(n, str) and n:
+                    names.add(n)
+        except Exception as e:
+            plog.debug("conda list JSON parse failed: %s", e)
+    else:
+        plog.debug("conda list returned rc=%d", rc)
+
+    _installed_names_cache = names
+    return sorted(names)

+
+
+
+def _install_args(channel: Optional[str], default_channel: str) -> List[str]:
+    """Return common install arguments for conda/mamba.
+
+    Parameters
+    ----------
+    channel : str or None
+        Target channel for the batch, or ``None`` to use ``default_channel``.
+    default_channel : str
+        Channel used when ``channel`` is ``None``.
+
+    Returns
+    -------
+    list of str
+        Flattened list of CLI arguments.
+    """
+    args: List[str] = ["-y"]
+    ch = (channel or default_channel).strip()
+    if ch:
+        args += ["-c", ch]
+    return args
+
+
+

+[docs]
+def install_specs(
+    specs: Sequence[str],
+    *,
+    channel: Optional[str] = None,
+    default_channel: str = "conda-forge",
+) -> Tuple[str, int, str]:
+    """Install a batch of specs, preferring mamba then conda.
+
+    Parameters
+    ----------
+    specs : sequence of str
+        Conda spec strings (e.g., ``"numpy>=1.24"``).
+    channel : str or None, optional
+        Preferred channel for this batch.
+    default_channel : str, optional
+        Channel used when ``channel`` is not given.
+
+    Returns
+    -------
+    tuple of (str, int, str)
+        The solver used (``"mamba"`` or ``"conda"``), the exit code, and the
+        captured output (empty when streaming).
+
+    Notes
+    -----
+    This function logs at ``INFO`` level when each batch starts, warns when a
+    mamba batch fails and a fallback is attempted, and leaves error decisions
+    to higher-level callers.
+    """
+    specs = list(specs)
+    if not specs:
+        return "none", 0, ""
+
+    # Try mamba first
+    if mamba_available():
+        cmd = (
+            ["mamba", "install"]
+            + _install_args(channel, default_channel)
+            + specs
+        )
+        plog.info(
+            "mamba batch (%s): %s", channel or default_channel, " ".join(specs)
+        )
+        rc, out = run(cmd)
+        if rc == 0:
+            reset_cache()
+            return "mamba", 0, out
+        plog.info(
+            "mamba batch failed for channel %s", channel or default_channel
+        )
+
+    # Fallback to conda
+    if available():
+        cmd = (
+            ["conda", "install"]
+            + _install_args(channel, default_channel)
+            + specs
+        )
+        plog.info(
+            "conda batch (%s): %s", channel or default_channel, " ".join(specs)
+        )
+        rc, out = run(cmd)
+        if rc == 0:
+            reset_cache()
+            return "conda", 0, out
+        return "conda", rc, out
+
+    return "unavailable", 1, "Neither mamba nor conda is available."

+
+
+ +
+
+
+ +
+ +
+

© Copyright 2025, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/_modules/diffpy/cmi/installer.html b/_modules/diffpy/cmi/installer.html new file mode 100644 index 0000000..d4881a7 --- /dev/null +++ b/_modules/diffpy/cmi/installer.html @@ -0,0 +1,505 @@ + + + + + + + + diffpy.cmi.installer — diffpy.cmi 3.1.1 documentation + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +

Source code for diffpy.cmi.installer

+#!/usr/bin/env python
+##############################################################################
+#
+# (c) 2025 The Trustees of Columbia University in the City of New York.
+# All rights reserved.
+#
+# File coded by: Tieqiong Zhang and members of the Billinge Group.
+#
+# See GitHub contributions for a more detailed list of contributors.
+# https://github.com/diffpy/diffpy.cmi/graphs/contributors
+#
+# See LICENSE.rst for license information.
+#
+##############################################################################
+
+import importlib.metadata as md
+import os
+import shlex
+import shutil
+from dataclasses import dataclass
+from pathlib import Path
+from typing import Dict, List, Optional, Tuple
+
+from packaging.requirements import InvalidRequirement
+from packaging.requirements import Requirement as PkgRequirement
+
+from diffpy.cmi import conda
+from diffpy.cmi.log import plog
+
+__all__ = [
+    "ParsedReq",
+    "parse_requirement_line",
+    "presence_check",
+    "install_requirements",
+]
+
+
+# Types and parsing
+

+[docs]
+@dataclass
+class ParsedReq:
+    """Parsed representation of a single requirement line.
+
+    A requirement line may declare a package or a script. Script lines set
+    :attr:`name` to the basename (stem) of the script so presence checking can
+    treat them like packages when appropriate.
+
+    Parameters
+    ----------
+    raw : str
+        Original, unmodified line (kept verbatim).
+    kind : {"script", "pkg", "skip"}
+        Classification of the line.
+    name : str or None, optional
+        Package name (for ``pkg``) or script basename (for ``script``).
+    spec : str or None, optional
+        Version specifier (e.g., ``">=1.2"``) for packages.
+    channel : str or None, optional
+        Optional channel (from ``channel::spec``) for packages.
+    """
+
+    raw: str
+    kind: str
+    name: Optional[str] = None
+    spec: Optional[str] = None
+    channel: Optional[str] = None

+
+
+
+

+[docs]
+def parse_requirement_line(line: str) -> ParsedReq:
+    """Parse a single requirement definition.
+
+    Supported forms
+    ---------------
+    - **Scripts:** a line whose first token ends with ``.sh`` or ``.bat``.
+      The script's basename becomes :attr:`ParsedReq.name`.
+    - **Packages:** an optional ``channel::`` prefix followed by a valid
+      PEP 508 requirement string (e.g., ``"numpy>=1.24"``).
+
+    Parameters
+    ----------
+    line : str
+        Raw line from a requirements file.
+
+    Returns
+    -------
+    ParsedReq
+        Structured representation of the requirement.
+    """
+    s = (line or "").strip()
+    if not s or s.startswith("#"):
+        return ParsedReq(raw=line, kind="skip")
+
+    # Script?
+    try:
+        first = shlex.split(s, posix=(os.name != "nt"))[0]
+    except Exception:
+        first = s.split()[0] if s.split() else s
+    if first.lower().endswith((".sh", ".bat")):
+        return ParsedReq(raw=line, kind="script", name=Path(first).stem)
+
+    # Package
+    chan = None
+    body = s
+    if "::" in s:
+        c, rest = s.split("::", 1)
+        if c and all(ch not in c for ch in " <>="):
+            chan, body = c, rest
+    try:
+        req = PkgRequirement(body)
+        name = req.name
+        spec = str(req.specifier) or None
+        return ParsedReq(
+            raw=line, kind="pkg", name=name, spec=spec, channel=chan
+        )
+    except InvalidRequirement:
+        plog.info("Skipping invalid requirement line: %s", line.rstrip())
+        return ParsedReq(raw=line, kind="skip")

+
+
+
+def _is_installed(name: str) -> bool:
+    """Return whether a package is importable or listed by conda.
+
+    The check first tries Python package metadata and then falls back to
+    the names reported by ``conda list --json``.
+
+    Parameters
+    ----------
+    name : str
+        Distribution/package name to check.
+
+    Returns
+    -------
+    bool
+        ``True`` if present, ``False`` otherwise.
+    """
+    try:
+        md.version(name)
+        return True
+    except md.PackageNotFoundError:
+        pass
+    except Exception as e:
+        plog.debug("Package %s not found in Python metadata: %s", name, e)
+    return name.lower() in {n.lower() for n in conda.list_installed_names()}
+
+
+

+[docs]
+def presence_check(
+    reqs: List[ParsedReq], *, check_meta: Optional[bool] = True
+) -> Tuple[bool, List[str]]:
+    """Check whether requirements appear satisfied.
+
+    Semantics
+    ---------
+    - **Packages:** mark missing when :func:`_is_installed` is ``False``.
+    - **Scripts:** use the basename as a pseudo-package name.
+      * If the basename starts with ``"_"`` (meta-scripts), count them as
+        missing only when ``check_meta=True`` (profile checks). During
+        post-install verification ``check_meta=False`` so meta-scripts
+        are ignored (script exit code already enforced).
+      * Otherwise, treat like a package and require the basename to be present.
+
+    Parameters
+    ----------
+    reqs : list of ParsedReq
+        Parsed requirements to check.
+    check_meta : bool, optional
+        Whether meta-scripts should be considered missing.
+        Defaults to ``True``.
+
+    Returns
+    -------
+    tuple of (bool, list of str)
+        ``(ok, missing)`` where ``ok`` is ``True`` when all checks pass and
+        ``missing`` lists raw lines deemed missing.
+    """
+    missing: List[str] = []
+    for r in reqs:
+        if r.kind == "skip" or not r.name:
+            continue
+        elif r.kind == "script" and r.name[0] == "_":
+            if check_meta:
+                missing.append(r.raw.strip())
+            continue
+        elif not _is_installed(r.name):
+            missing.append(r.raw.strip())
+    return (len(missing) == 0), missing

+
+
+
+def _script_supported_on_platform(ext: str) -> bool:
+    """Return whether scripts with the given extension are runnable
+    here.
+
+    Parameters
+    ----------
+    ext : str
+        File extension including the leading dot (e.g., ``".sh"``).
+
+    Returns
+    -------
+    bool
+        ``True`` if runnable on the current platform, ``False`` otherwise.
+    """
+    ext = (ext or "").lower()
+    if os.name == "nt":
+        return ext == ".bat"
+    return ext == ".sh"
+
+
+def _resolve_script_path(first_token: str, scripts_root: Path) -> Path:
+    """Resolve a script path under the configured scripts directory.
+
+    Rules
+    -----
+    1) If ``first_token`` is an **absolute file path**, accept as-is.
+    2) Otherwise treat it as a relative file under ``scripts_root``.
+
+    Parameters
+    ----------
+    first_token : str
+        First token from the script line (ends with ``.sh`` or ``.bat``).
+    scripts_root : path-like
+        Root directory containing available scripts.
+
+    Returns
+    -------
+    pathlib.Path
+        Absolute resolved path to the script.
+
+    Raises
+    ------
+    FileNotFoundError
+        If the path cannot be resolved by the above rules.
+    """
+    p = Path(first_token)
+    if p.is_absolute():
+        if p.is_file():
+            return p.resolve()
+        raise FileNotFoundError(f"Script not found: {p}")
+    cand = scripts_root / first_token
+    if cand.is_file():
+        return cand.resolve()
+    raise FileNotFoundError(
+        f"Script not found: {first_token}"
+        f" (expected under {scripts_root} or absolute file path)"
+    )
+
+
+def _script_exec_cmd(path: Path, args: List[str]) -> List[str]:
+    """Return the execution command for a script on this platform.
+
+    Parameters
+    ----------
+    path : path-like
+        Script path.
+    args : list of str
+        Arguments to pass to the script.
+
+    Returns
+    -------
+    list of str
+        Command vector to execute via :func:`conda.run`.
+    """
+    ext = path.suffix.lower()
+    if os.name == "nt":
+        if ext != ".bat":
+            return [str(path)] + args
+        return ["cmd", "/c", str(path)] + args
+    if ext == ".sh":
+        shell = shutil.which("bash") or shutil.which("sh") or "sh"
+        return [shell, str(path)] + args
+    return [str(path)] + args
+
+
+# Install policy
+
+
+

+[docs]
+def install_requirements(
+    reqs: List[ParsedReq],
+    *,
+    scripts_root: Path,
+    default_channel: str = "conda-forge",
+) -> int:
+    """Install requirements, run scripts, and verify presence.
+
+    Policy
+    ------
+    1) **Packages first**: batch per channel; solver failures are treated as
+       soft (final presence check decides).
+    2) **Scripts next**: run native scripts only; a non-zero exit is a hard
+       failure.
+    3) **Presence check**: verify packages and non-meta scripts.
+
+    Parameters
+    ----------
+    reqs : list of ParsedReq
+        Parsed requirements (from packs and profile extras).
+    scripts_root : path-like
+        Directory containing relative scripts used by recipes.
+    default_channel : str, optional
+        Default conda channel for batches. Defaults to ``"conda-forge"``.
+
+    Returns
+    -------
+    int
+        ``0`` on success, ``1`` on failure.
+    """
+    # Batch packages by channel
+    by_channel: Dict[str, List[str]] = {}
+    for r in reqs:
+        if r.kind != "pkg" or not r.name:
+            continue
+        if _is_installed(r.name):
+            continue
+        chan = r.channel or default_channel
+        spec = f"{r.name}{r.spec or ''}"
+        lst = by_channel.setdefault(chan, [])
+        if spec not in lst:
+            lst.append(spec)
+
+    for chan, specs in by_channel.items():
+        solver, rc, _ = conda.install_specs(
+            specs, channel=chan, default_channel=default_channel
+        )
+        if rc != 0:
+            plog.info(
+                "Batch install did not complete cleanly with %s "
+                "for channel '%s'. "
+                "Run in debug mode (-v) to see solver output.",
+                solver,
+                chan,
+            )
+    conda.reset_cache()
+
+    # Execute scripts
+    for r in reqs:
+        if r.kind != "script" or not r.name:
+            continue
+        if not r.name.startswith("_") and _is_installed(r.name):
+            plog.info("Skipping script (already satisfied): %s", r.raw.strip())
+            continue
+        first_token = shlex.split(r.raw.strip(), posix=(os.name != "nt"))[0]
+        ext = Path(first_token).suffix.lower()
+        if not _script_supported_on_platform(ext):
+            plog.info(
+                "Skipping non-native script on this platform: %s", first_token
+            )
+            continue
+
+        path = _resolve_script_path(first_token, scripts_root)
+        args = shlex.split(r.raw, posix=(os.name != "nt"))[1:]
+        cmd = _script_exec_cmd(path, args)
+        plog.info("Running script: %s", " ".join(cmd))
+        rc, _ = conda.run(cmd, cwd=path.parent, capture=False)
+        if rc != 0:
+            plog.error("Script failed (exit %d): %s", rc, r.raw.strip())
+            return 1
+        conda.reset_cache()
+
+    # Final presence check
+    ok, missing = presence_check(reqs, check_meta=False)
+    if not ok:
+        plog.error(
+            "Requirements not fully satisfied after install: %s",
+            ", ".join(missing),
+        )
+        return 1
+
+    plog.info("Requirements installation complete.")
+    return 0

+
+
+ +
+
+
+ +
+ +
+

© Copyright 2025, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/_modules/diffpy/cmi/log.html b/_modules/diffpy/cmi/log.html new file mode 100644 index 0000000..b8cb9f4 --- /dev/null +++ b/_modules/diffpy/cmi/log.html @@ -0,0 +1,245 @@ + + + + + + + + diffpy.cmi.log — diffpy.cmi 3.1.1 documentation + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +

Source code for diffpy.cmi.log

+#!/usr/bin/env python
+##############################################################################
+#
+# (c) 2025 The Trustees of Columbia University in the City of New York.
+# All rights reserved.
+#
+# File coded by: Tieqiong Zhang and members of the Billinge Group.
+#
+# See GitHub contributions for a more detailed list of contributors.
+# https://github.com/diffpy/diffpy.cmi/graphs/contributors
+#
+# See LICENSE.rst for license information.
+#
+##############################################################################
+"""Centralized logging utilities for the CMI package.
+
+This module exposes a single package logger :data:`plog` and helpers to
+switch between a concise *user* mode and a verbose *debug* mode.
+
+Modes
+-----
+user
+    Only ``INFO`` and ``ERROR/CRITICAL`` records are shown. ``WARNING`` and
+    ``DEBUG`` are hidden.
+debug
+    All levels are shown.
+
+Notes
+-----
+Use :func:`set_log_mode` in the CLI to toggle visibility. The logger itself
+always emits at ``DEBUG`` level; a handler-side filter controls what is shown.
+"""
+
+import logging
+
+__all__ = ["plog", "set_log_mode", "get_log_mode", "is_debug"]
+
+# Package logger
+plog = logging.getLogger("diffpy.cmi")
+
+
+class _AllowLevels(logging.Filter):
+    """Filter that allows only a chosen set of levels."""
+
+    def __init__(self, *levels: int):
+        super().__init__()
+        self._allowed = set(levels)
+
+    def set_allowed(self, *levels: int) -> None:
+        """Set the allowed levels for this filter."""
+        self._allowed = set(levels)
+
+    def filter(self, record: logging.LogRecord) -> bool:
+        """Return True if the record's level is allowed."""
+        return (not self._allowed) or (record.levelno in self._allowed)
+
+
+# Global mode flag
+_mode: str = "user"
+
+# Configure a default handler on first import
+_handler = logging.StreamHandler()
+_handler.setFormatter(logging.Formatter("%(levelname)s: %(message)s"))
+plog.setLevel(
+    logging.DEBUG
+)  # logger always emits; filter/handler decide visibility
+plog.propagate = False
+plog.handlers.clear()
+plog.addHandler(_handler)
+
+# In user mode, suppress WARNING/DEBUG; in debug mode, show everything
+_plog_filter = _AllowLevels(logging.INFO, logging.ERROR, logging.CRITICAL)
+_handler.addFilter(_plog_filter)
+
+
+

+[docs]
+def set_log_mode(mode: "str | bool" = "user") -> None:
+    """Set visible logging mode.
+
+    Parameters
+    ----------
+    mode : {"user","debug"} or bool, optional
+        - ``"user"`` (``False``): ``INFO`` and ``ERROR`` are visible
+        - ``"debug"`` (``True``): all levels visible.
+    """
+    global _mode
+    if isinstance(mode, bool):
+        m = "debug" if mode else "user"
+    elif isinstance(mode, str):
+        m = (mode or "user").strip().lower()
+    else:
+        m = "user"
+    if m not in {"user", "debug"}:
+        m = "user"
+    if m == "debug":
+        _plog_filter.set_allowed()
+        _mode = "debug"
+        plog.debug("log mode set to debug")
+    else:
+        _plog_filter.set_allowed(logging.INFO, logging.ERROR, logging.CRITICAL)
+        _mode = "user"

+
+
+
+

+[docs]
+def get_log_mode() -> str:
+    """Return ``"user"`` or ``"debug"``."""
+    return _mode

+
+
+
+

+[docs]
+def is_debug() -> bool:
+    """Return ``True`` when debug/verbose mode is active."""
+    return _mode == "debug"

+
+
+ +
+
+
+ +
+ +
+

© Copyright 2025, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/_modules/diffpy/cmi/packsmanager.html b/_modules/diffpy/cmi/packsmanager.html new file mode 100644 index 0000000..8d246b6 --- /dev/null +++ b/_modules/diffpy/cmi/packsmanager.html @@ -0,0 +1,556 @@ + + + + + + + + diffpy.cmi.packsmanager — diffpy.cmi 3.1.1 documentation + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +

Source code for diffpy.cmi.packsmanager

+#!/usr/bin/env python
+##############################################################################
+#
+# (c) 2025 The Trustees of Columbia University in the City of New York.
+# All rights reserved.
+#
+# File coded by: Tieqiong Zhang and members of the Billinge Group.
+#
+# See GitHub contributions for a more detailed list of contributors.
+# https://github.com/diffpy/diffpy.cmi/graphs/contributors
+#
+# See LICENSE.rst for license information.
+#
+##############################################################################
+import shutil
+from importlib.resources import as_file
+from pathlib import Path
+from typing import List, Union
+
+from diffpy.cmi.installer import (
+    ParsedReq,
+    install_requirements,
+    parse_requirement_line,
+    presence_check,
+)
+from diffpy.cmi.log import plog
+
+__all__ = ["PacksManager", "get_package_dir"]
+
+
+

+[docs]
+def get_package_dir(root_path=None):
+    """Get the package directory as a context manager.
+
+    Parameters
+    ----------
+    root_path : str, optional
+        Used for testing, overrides the files(__name__) call.
+
+    Returns
+    -------
+    context manager
+        A context manager that yields a pathlib.Path to the package directory.
+    """
+    if root_path is None:
+        resource = Path(__file__).parents[0]
+    else:
+        resource = root_path
+    return as_file(resource)

+
+
+
+def _installed_packs_dir(root_path=None) -> Path:
+    """Locate requirements/packs/ for the installed package."""
+    with get_package_dir(root_path) as pkgdir:
+        pkg = Path(pkgdir).resolve()
+        for c in (
+            pkg / "requirements" / "packs",
+            pkg.parents[2] / "requirements" / "packs",
+        ):
+            if c.is_dir():
+                return c
+    raise FileNotFoundError(
+        "Could not locate requirements/packs. Check your installation."
+    )
+
+
+

+[docs]
+class PacksManager:
+    """Discovery, parsing, and installation for pack files.
+
+    Attributes
+    ----------
+    packs_dir : pathlib.Path
+        Absolute path to the installed packs directory.
+        Defaults to `requirements/packs` under the installed package.
+    examples_dir : pathlib.Path
+        Absolute path to the installed examples directory.
+        Defaults to `docs/examples` under the installed package.
+    """
+
+    def __init__(self, root_path=None) -> None:
+        self.packs_dir = _installed_packs_dir(root_path)
+        self.examples_dir = self._get_examples_dir()
+
+    def _get_examples_dir(self) -> Path:
+        """Return the absolute path to the installed examples directory.
+
+        Returns
+        -------
+        pathlib.Path
+            Directory containing shipped examples.
+        """
+        return (self.packs_dir / ".." / ".." / "docs" / "examples").resolve()
+
+

+[docs]
+    def available_packs(self) -> List[str]:
+        """List all available packs.
+
+        Returns
+        -------
+        list of str
+            Pack basenames available under :attr:`packs_dir`.
+        """
+        return sorted(
+            p.stem for p in self.packs_dir.glob("*.txt") if p.is_file()
+        )

+
+
+

+[docs]
+    def available_examples(self) -> dict[str, List[tuple[str, Path]]]:
+        """Finds all examples for each pack and builds a dict.
+
+        Parameters
+        ----------
+        root_path : Path
+            Root path to the examples directory.
+        Returns
+        -------
+        dict
+            A dictionary mapping pack names to lists of example names.
+
+        Raises
+        ------
+        FileNotFoundError
+            If the provided root_path does not exist or is not a directory.
+        """
+        example_dir = self.examples_dir
+        examples_dict = {}
+        for pack_path in sorted(example_dir.iterdir()):
+            if pack_path.is_dir():
+                pack_name = pack_path.stem
+                examples_dict[pack_name] = []
+                for example_path in sorted(pack_path.iterdir()):
+                    if example_path.is_dir():
+                        example_name = example_path.stem
+                        examples_dict[pack_name].append(
+                            (example_name, example_path)
+                        )
+        return examples_dict

+
+
+

+[docs]
+    def copy_examples(
+        self,
+        examples_to_copy: List[str],
+        target_dir: Union[Path | str] = None,
+        force: bool = False,
+    ) -> None:
+        """Copy examples or packs into the target or current working
+        directory.
+
+        Parameters
+        ----------
+        examples_to_copy : list of str
+            User-specified pack(s), example(s), or "all" to copy all.
+        target_dir : pathlib.Path or str, optional
+            Target directory to copy examples into. Defaults to current
+            working directory.
+        force : bool, optional
+            Defaults to ``False``. If ``True``, existing files are
+            overwritten and directories are merged
+            (extra files in the target are preserved).
+        """
+        if isinstance(target_dir, str):
+            target_dir = Path(target_dir)
+        self._target_dir = target_dir.resolve() if target_dir else Path.cwd()
+        self._force = force
+
+        if "all" in examples_to_copy:
+            self._copy_all()
+            return
+
+        for item in examples_to_copy:
+            if item in self.available_examples():
+                self._copy_pack(item)
+            elif self._is_example_name(item):
+                self._copy_example(item)
+            else:
+                raise FileNotFoundError(
+                    f"No examples or packs found for input: '{item}'"
+                )
+        del self._target_dir
+        del self._force
+        return

+
+
+    def _copy_all(self):
+        """Copy all packs and examples."""
+        for pack_name in self.available_examples():
+            self._copy_pack(pack_name)
+
+    def _copy_pack(self, pack_name):
+        """Copy all examples in a single pack."""
+        examples = self.available_examples().get(pack_name, [])
+        for ex_name, ex_path in examples:
+            self._copy_tree_to_target(pack_name, ex_name, ex_path)
+
+    def _copy_example(self, example_name):
+        """Copy a single example by its name."""
+        example_found = False
+        for pack_name, examples in self.available_examples().items():
+            for ex_name, ex_path in examples:
+                if ex_name == example_name:
+                    self._copy_tree_to_target(pack_name, ex_name, ex_path)
+                    example_found = True
+        if not example_found:
+            raise FileNotFoundError(
+                f"No examples or packs found for input: '{example_name}'"
+            )
+
+    def _is_example_name(self, name):
+        """Return True if the given name matches any known example."""
+        for pack_name, examples in self.available_examples().items():
+            for example_name, _ in examples:
+                if example_name == name:
+                    return True
+        return False
+
+    def _copy_tree_to_target(self, pack_name, example_name, example_origin):
+        """Copy an example folder from source to the user's target
+        directory."""
+        target_dir = self._target_dir / pack_name / example_name
+        target_dir.parent.mkdir(parents=True, exist_ok=True)
+        if target_dir.exists() and self._force:
+            self._overwrite_example(
+                example_origin, target_dir, pack_name, example_name
+            )
+            return
+        if target_dir.exists():
+            self._copy_missing_files(example_origin, target_dir)
+            print(
+                f"WARNING: Example '{pack_name}/{example_name}'"
+                " already exists at the specified target directory. "
+                "Existing files were left unchanged; "
+                "new or missing files were copied. To overwrite everything, "
+                "rerun with --force."
+            )
+            return
+        self._copy_new_example(
+            example_origin, target_dir, pack_name, example_name
+        )
+
+    def _overwrite_example(
+        self, example_origin, target, pack_name, example_name
+    ):
+        """Delete target and copy example."""
+        shutil.rmtree(target)
+        shutil.copytree(example_origin, target)
+        print(f"Overwriting example '{pack_name}/{example_name}'.")
+
+    def _copy_missing_files(self, example_origin, target):
+        """Copy only files and directories that are missing in the
+        target."""
+        for example_item in example_origin.rglob("*"):
+            rel_path = example_item.relative_to(example_origin)
+            target_item = target / rel_path
+            if example_item.is_dir():
+                target_item.mkdir(parents=True, exist_ok=True)
+            elif example_item.is_file() and not target_item.exists():
+                target_item.parent.mkdir(parents=True, exist_ok=True)
+                shutil.copy2(example_item, target_item)
+
+    def _copy_new_example(
+        self, example_origin, target, pack_name, example_name
+    ):
+        shutil.copytree(example_origin, target)
+        print(f"Copied example '{pack_name}/{example_name}'.")
+
+    def _resolve_pack_file(self, identifier: Union[str, Path]) -> Path:
+        """Resolve a pack identifier to an absolute .txt path.
+
+        Rules
+        -----
+        1) Absolute path to a ``.txt`` file is NOT accepted.
+        2) The identifier is treated as a basename that must exist
+           under :attr:`packs_dir`.
+
+        Parameters
+        ----------
+        identifier : str or path-like
+            Basename to resolve.
+
+        Returns
+        -------
+        pathlib.Path
+            Absolute path to the pack file.
+
+        Raises
+        ------
+        FileNotFoundError
+            If the pack cannot be found per the above rules.
+        """
+        p = Path(identifier)
+        if p.is_absolute():
+            raise FileNotFoundError(
+                f"Absolute pack paths are not supported: {p}.\
+                Use a provided pack or \
+                define extra requirements using a profile."
+            )
+        cand = self.packs_dir / f"{p.name}.txt"
+        if cand.is_file():
+            return cand.resolve()
+        raise FileNotFoundError(f"Pack not found: {identifier} ({cand})")
+
+

+[docs]
+    def pack_requirements(
+        self, identifier: Union[str, Path]
+    ) -> List[ParsedReq]:
+        """Return parsed requirements for a pack.
+
+        Parameters
+        ----------
+        identifier : str or path-like
+            Installed pack name.
+
+        Returns
+        -------
+        list of ParsedReq
+            Parsed requirements from the pack file.
+        """
+        path = self._resolve_pack_file(identifier)
+        lines: List[str] = []
+        for ln in path.read_text(encoding="utf-8").splitlines():
+            s = ln.strip()
+            if s and not s.startswith("#"):
+                lines.append(s)
+        return [parse_requirement_line(s) for s in lines]

+
+
+

+[docs]
+    def check_pack(self, identifier: Union[str, Path]) -> bool:
+        """Return whether a pack is installed.
+
+        Parameters
+        ----------
+        identifier : str or path-like
+            Basename to the pack file.
+
+        Returns
+        -------
+        bool
+            ``True`` if the pack is installed, ``False`` otherwise.
+        """
+        reqs = self.pack_requirements(identifier)
+        return presence_check(reqs)[0]

+
+
+

+[docs]
+    def install_pack(self, identifier: str | Path) -> None:
+        """Install a pack and verify presence.
+
+        Parameters
+        ----------
+        identifier : str
+            Basename to the pack file.
+        """
+        path = self._resolve_pack_file(identifier)
+        reqs = self.pack_requirements(path.stem)
+        scripts_root = self.packs_dir / "scripts"
+        plog.info("Installing pack: %s", path.stem)
+        if install_requirements(reqs, scripts_root=scripts_root) == 0:
+            plog.info("Pack '%s' installation complete.", path.stem)
+        else:
+            plog.error("Pack '%s' installation failed.", path.stem)

+
+
+

+[docs]
+    def print_packs(self) -> None:
+        """Print information about available packs."""
+        uninstalled_packs, installed_packs = [], []
+        for pack in self.available_packs():
+            if self.check_pack(pack):
+                installed_packs.append(pack)
+            else:
+                uninstalled_packs.append(pack)
+        print("Installed Packs:")
+        print("----------------")
+        for pack in installed_packs:
+            if not installed_packs:
+                print("  (none)")
+            else:
+                print(f"  {pack}")
+        print("\nAvailable Packs:")
+        print("----------------")
+        if not uninstalled_packs:
+            print("  (all packs installed)")
+        else:
+            for pack in uninstalled_packs:
+                print(f"  {pack}")

+
+
+

+[docs]
+    def print_examples(self) -> None:
+        """Print information about available examples."""
+        print("\nExamples:")
+        print("---------")
+        examples_dict = self.available_examples()
+        for pack, examples in examples_dict.items():
+            print(f"  {pack}:")
+            for ex_name, _ in examples:
+                print(f"   - {ex_name}")

+
+
+

+[docs]
+    def print_info(self) -> None:
+        """Print information about available packs, profiles, and
+        examples."""
+        # packs
+        self.print_packs()
+        # profiles
+        from diffpy.cmi.profilesmanager import ProfilesManager
+
+        prm = ProfilesManager()
+        prm.print_profiles()
+        # examples
+        self.print_examples()

+

+
+
+ +
+
+
+ +
+ +
+

© Copyright 2025, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/_modules/diffpy/cmi/profilesmanager.html b/_modules/diffpy/cmi/profilesmanager.html new file mode 100644 index 0000000..6ed443a --- /dev/null +++ b/_modules/diffpy/cmi/profilesmanager.html @@ -0,0 +1,383 @@ + + + + + + + + diffpy.cmi.profilesmanager — diffpy.cmi 3.1.1 documentation + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +

Source code for diffpy.cmi.profilesmanager

+#!/usr/bin/env python
+##############################################################################
+#
+# (c) 2025 The Trustees of Columbia University in the City of New York.
+# All rights reserved.
+#
+# File coded by: Tieqiong Zhang and members of the Billinge Group.
+#
+# See GitHub contributions for a more detailed list of contributors.
+# https://github.com/diffpy/diffpy.cmi/graphs/contributors
+#
+# See LICENSE.rst for license information.
+#
+##############################################################################
+
+from dataclasses import dataclass
+from pathlib import Path
+from typing import List, Optional, Union
+
+import yaml
+
+from diffpy.cmi.installer import (
+    ParsedReq,
+    install_requirements,
+    parse_requirement_line,
+    presence_check,
+)
+from diffpy.cmi.log import plog
+from diffpy.cmi.packsmanager import PacksManager
+
+__all__ = ["Profile", "ProfilesManager"]
+
+
+

+[docs]
+@dataclass
+class Profile:
+    """Container for a resolved profile.
+
+    Parameters
+    ----------
+    name : str
+        Profile name (defaults to the YAML stem).
+    packs : list of str
+        Pack basenames this profile depends on.
+    extras : list of str
+        Extra requirement lines (scripts or packages).
+    source : path-like
+        Absolute path to the YAML file that defined the profile.
+
+    Profile Format
+    --------------
+    All profile `.yaml` files must have the following structure::
+
+        packs:
+            - <pack_name>
+
+        extras:
+            - <additional_package_name>
+
+    The file name is the profile identifier used for installing profiles.
+    See `requirements/profiles/all.yml` for an example.
+    """
+
+    name: str
+    packs: List[str]
+    extras: List[str]
+    source: Path

+
+
+
+

+[docs]
+class ProfilesManager:
+    """Discovery, loading, checking and installation for profiles.
+
+    Attributes
+    ----------
+    packs_mgr : PacksManager, optional
+        The packs manager used for discovery and installation policy.
+    profiles_dir : pathlib.Path
+        Absolute path to the installed profiles directory.
+        Defaults to `requirements/profiles` under the installed package.
+    """
+
+    def __init__(self, packs_mgr: Optional[PacksManager] = None) -> None:
+        self.packs_mgr = packs_mgr or PacksManager()
+        self.profiles_dir = self.packs_mgr.packs_dir.parent / "profiles"
+
+    # Resolution & loading
+    def _resolve_profile_file(self, identifier: Union[str, Path]) -> Path:
+        """Resolve a profile identifier to an absolute YAML path.
+
+        Rules
+        -----
+        1) Absolute path to a ``.yml``/``.yaml`` file is accepted as-is.
+        2) Otherwise treat ``identifier`` as a basename
+            under :attr:`profiles_dir`.
+
+        Parameters
+        ----------
+        identifier : str or path-like
+            Basename or absolute file to resolve.
+
+        Returns
+        -------
+        pathlib.Path
+            Absolute path to the profile YAML.
+
+        Raises
+        ------
+        FileNotFoundError
+            If the profile cannot be found per the above rules.
+        """
+        p = Path(identifier)
+        if p.is_absolute():
+            if p.is_file() and p.suffix.lower() in {".yml", ".yaml"}:
+                return p.resolve()
+            raise FileNotFoundError(f"Profile file not found: {p}")
+
+        cand_y = self.profiles_dir / f"{p}.yml"
+        cand_ya = self.profiles_dir / f"{p}.yaml"
+        for c in (cand_y, cand_ya):
+            if c.is_file():
+                return c.resolve()
+        raise FileNotFoundError(
+            f"No installed profile named '{identifier}' in {self.profiles_dir}"
+        )
+
+    def _profile_requirements(self, prof: Profile) -> List[ParsedReq]:
+        """Return parsed requirements for a profile.
+
+        Parameters
+        ----------
+        prof : Profile
+            Loaded profile.
+
+        Returns
+        -------
+        list of ParsedReq
+            Combined pack requirements and extras
+            with ``skip`` entries removed.
+        """
+        reqs: List[ParsedReq] = []
+        for pack_name in prof.packs:
+            reqs.extend(self.packs_mgr.pack_requirements(pack_name))
+        reqs.extend(parse_requirement_line(x) for x in prof.extras)
+        return [r for r in reqs if r.kind != "skip"]
+
+

+[docs]
+    def load(self, identifier: Union[str, Path]) -> Profile:
+        """Load a profile file into a :class:`Profile` object.
+
+        Parameters
+        ----------
+        identifier : str or path-like
+            Basename or absolute YAML path.
+
+        Returns
+        -------
+        Profile
+            Loaded profile with metadata.
+        """
+        path = self._resolve_profile_file(identifier)
+        data = yaml.safe_load(path.read_text(encoding="utf-8")) or {}
+        packs = list(data.get("packs") or [])
+        extras = list(data.get("extras") or [])
+        name = data.get("name") or path.stem
+        return Profile(name=name, packs=packs, extras=extras, source=path)

+
+
+

+[docs]
+    def available_profiles(self) -> List[str]:
+        """Return available installed profiles by basename.
+
+        Returns
+        -------
+        list of str
+            Profile basenames available under :attr:`profiles_dir`.
+        """
+        return sorted(
+            p.stem for p in self.profiles_dir.glob("*.yml")
+        ) + sorted(p.stem for p in self.profiles_dir.glob("*.yaml"))

+
+
+

+[docs]
+    def check_profile(self, identifier: Union[str, Path]) -> bool:
+        """Return whether a profile appears installed on this system.
+
+        Parameters
+        ----------
+        identifier : str or path-like
+            Basename or absolute YAML path.
+
+        Returns
+        -------
+        bool
+            ``True`` if all packages and non-meta scripts appear present.
+        """
+        prof = self.load(identifier)
+        reqs = self._profile_requirements(prof)
+        return presence_check(reqs)[0]

+
+
+

+[docs]
+    def install(self, identifier: Union[str, Path]) -> None:
+        """Install a profile and verify presence.
+
+        Parameters
+        ----------
+        identifier : str or path-like
+            Basename or absolute YAML path.
+        """
+        prof = self.load(identifier)
+        reqs = self._profile_requirements(prof)
+        scripts_root = self.packs_mgr.packs_dir / "scripts"
+
+        plog.info("Installing profile: %s", prof.name)
+        exit_code = install_requirements(reqs, scripts_root=scripts_root)
+        if exit_code == 0:
+            plog.info("Profile '%s' installation complete.", prof.name)
+        else:
+            plog.error("Profile '%s' installation failed.", prof.name)
+
+        return exit_code

+
+
+

+[docs]
+    def print_profiles(self) -> None:
+        """Print available and installed profiles."""
+        installed_profiles, uninstalled_profiles = [], []
+        for profile_name in self.available_profiles():
+            if self.check_profile(profile_name):
+                installed_profiles.append(profile_name)
+            else:
+                uninstalled_profiles.append(profile_name)
+        print("\nInstalled Profiles:")
+        print("-------------------")
+        if not installed_profiles:
+            print("  (none)")
+        else:
+            for profile in installed_profiles:
+                print(f"  {profile}")
+        print("\nAvailable Profiles:")
+        print("-------------------")
+        if not uninstalled_profiles:
+            print("  (all profiles installed)")
+        else:
+            for profile in uninstalled_profiles:
+                print(f"  {profile}")

+

+
+
+ +
+
+
+ +
+ +
+

© Copyright 2025, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/_modules/index.html b/_modules/index.html new file mode 100644 index 0000000..4dedb49 --- /dev/null +++ b/_modules/index.html @@ -0,0 +1,131 @@ + + + + + + + + Overview: module code — diffpy.cmi 3.1.1 documentation + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+
    +
    • +
  • Overview: module code
    • +
  • +
    • +
+
+
+
+ +
+
+ +
+ +
+

© Copyright 2025, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/source/api/diffpy.cmi.rst b/_sources/api/diffpy.cmi.rst.txt similarity index 87% rename from docs/source/api/diffpy.cmi.rst rename to _sources/api/diffpy.cmi.rst.txt index bd41f2c..9365832 100644 --- a/docs/source/api/diffpy.cmi.rst +++ b/_sources/api/diffpy.cmi.rst.txt @@ -43,14 +43,6 @@ diffpy.cmi.installer module :undoc-members: :show-inheritance: -diffpy.cmi.fit_tools module -^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -.. automodule:: diffpy.cmi.fit_tools - :members: - :undoc-members: - :show-inheritance: - diffpy.cmi.cli module ^^^^^^^^^^^^^^^^^^^^^ diff --git a/docs/source/available-packs.rst b/_sources/available-packs.rst.txt similarity index 100% rename from docs/source/available-packs.rst rename to _sources/available-packs.rst.txt diff --git a/docs/source/available-profiles.rst b/_sources/available-profiles.rst.txt similarity index 100% rename from docs/source/available-profiles.rst rename to _sources/available-profiles.rst.txt diff --git a/docs/source/cli-commands.rst b/_sources/cli-commands.rst.txt similarity index 100% rename from docs/source/cli-commands.rst rename to _sources/cli-commands.rst.txt diff --git a/docs/source/index.rst b/_sources/index.rst.txt similarity index 100% rename from docs/source/index.rst rename to _sources/index.rst.txt diff --git a/docs/source/installation.rst b/_sources/installation.rst.txt similarity index 100% rename from docs/source/installation.rst rename to _sources/installation.rst.txt diff --git a/docs/source/license.rst b/_sources/license.rst.txt similarity index 100% rename from docs/source/license.rst rename to _sources/license.rst.txt diff --git a/docs/source/overview.rst b/_sources/overview.rst.txt similarity index 100% rename from docs/source/overview.rst rename to _sources/overview.rst.txt diff --git a/docs/source/release.rst b/_sources/release.rst.txt similarity index 100% rename from docs/source/release.rst rename to _sources/release.rst.txt diff --git a/docs/source/snippets/data_params.rst b/_sources/snippets/data_params.rst.txt similarity index 100% rename from docs/source/snippets/data_params.rst rename to _sources/snippets/data_params.rst.txt diff --git a/docs/source/snippets/diffpy_libraries.rst b/_sources/snippets/diffpy_libraries.rst.txt similarity index 100% rename from docs/source/snippets/diffpy_libraries.rst rename to _sources/snippets/diffpy_libraries.rst.txt diff --git a/docs/source/snippets/external_libraries.rst b/_sources/snippets/external_libraries.rst.txt similarity index 100% rename from docs/source/snippets/external_libraries.rst rename to _sources/snippets/external_libraries.rst.txt diff --git a/docs/source/snippets/structure_params.rst b/_sources/snippets/structure_params.rst.txt similarity index 100% rename from docs/source/snippets/structure_params.rst rename to _sources/snippets/structure_params.rst.txt diff --git a/docs/source/tutorials/core.rst b/_sources/tutorials/core.rst.txt similarity index 75% rename from docs/source/tutorials/core.rst rename to _sources/tutorials/core.rst.txt index 62da432..7afaf42 100644 --- a/docs/source/tutorials/core.rst +++ b/_sources/tutorials/core.rst.txt @@ -6,8 +6,4 @@ To copy an example to your current working directory, use the command ``cmi copy Available Examples ------------------ -- debye-waller -- gaussianfit -- intensityfit - linefit -- readme diff --git a/docs/source/tutorials/index.rst b/_sources/tutorials/index.rst.txt similarity index 100% rename from docs/source/tutorials/index.rst rename to _sources/tutorials/index.rst.txt diff --git a/docs/source/tutorials/pdf.rst b/_sources/tutorials/pdf.rst.txt similarity index 100% rename from docs/source/tutorials/pdf.rst rename to _sources/tutorials/pdf.rst.txt diff --git a/docs/source/writing-script.rst b/_sources/writing-script.rst.txt similarity index 96% rename from docs/source/writing-script.rst rename to _sources/writing-script.rst.txt index 568aae8..4b92ace 100644 --- a/docs/source/writing-script.rst +++ b/_sources/writing-script.rst.txt @@ -423,22 +423,3 @@ Words of Encouragement Remember, all the computer knows how to do is minimize a value. It has no understanding of the physical meaning of the parameters. That is why we need smart people like yourself to guide the fitting process! - -What's Next? ------------- - -Now that you have a basic understanding of how to write a script using ``diffpy.cmi``, -you can explore more advanced examples such as fitting a gaussian (``gaussianfit`` example) or fitting intensity (``intensityfit`` example) data with ``diffpy.cmi``. -To see available examples, run - -.. code-block:: bash - - cmi info examples - -To copy an example to your current working directory, use the command - -.. code-block:: bash - - cmi copy - -Happy fitting! diff --git a/_static/_sphinx_javascript_frameworks_compat.js b/_static/_sphinx_javascript_frameworks_compat.js new file mode 100644 index 0000000..8141580 --- /dev/null +++ b/_static/_sphinx_javascript_frameworks_compat.js @@ -0,0 +1,123 @@ +/* Compatability shim for jQuery and underscores.js. + * + * Copyright Sphinx contributors + * Released under the two clause BSD licence + */ + +/** + * small helper function to urldecode strings + * + * See https://developer.mozilla.org/en-US/docs/Web/JavaScript/Reference/Global_Objects/decodeURIComponent#Decoding_query_parameters_from_a_URL + */ +jQuery.urldecode = function(x) { + if (!x) { + return x + } + return decodeURIComponent(x.replace(/\+/g, ' ')); +}; + +/** + * small helper function to urlencode strings + */ +jQuery.urlencode = encodeURIComponent; + +/** + * This function returns the parsed url parameters of the + * current request. 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+} + +code.xref, a code { + background-color: transparent; + font-weight: bold; +} + +h1 code, h2 code, h3 code, h4 code, h5 code, h6 code { + background-color: transparent; +} + +.viewcode-link { + float: right; +} + +.viewcode-back { + float: right; + font-family: sans-serif; +} + +div.viewcode-block:target { + margin: -1px -10px; + padding: 0 10px; +} + +/* -- math display ---------------------------------------------------------- */ + +img.math { + vertical-align: middle; +} + +div.body div.math p { + text-align: center; +} + +span.eqno { + float: right; +} + +span.eqno a.headerlink { + position: absolute; + z-index: 1; +} + +div.math:hover a.headerlink { + visibility: visible; +} + +/* -- printout stylesheet --------------------------------------------------- */ + +@media print { + div.document, + div.documentwrapper, + div.bodywrapper { + margin: 0 !important; + width: 100%; + } + + div.sphinxsidebar, + div.related, + div.footer, + #top-link { + display: none; + } +} \ No newline at end of file diff --git a/_static/check-solid.svg b/_static/check-solid.svg new file mode 100644 index 0000000..92fad4b --- /dev/null +++ b/_static/check-solid.svg @@ -0,0 +1,4 @@ + + + + diff --git a/_static/clipboard.min.js b/_static/clipboard.min.js new file mode 100644 index 0000000..54b3c46 --- /dev/null +++ b/_static/clipboard.min.js @@ -0,0 +1,7 @@ +/*! + * clipboard.js v2.0.8 + * https://clipboardjs.com/ + * + * Licensed MIT © Zeno Rocha + */ +!function(t,e){"object"==typeof exports&&"object"==typeof module?module.exports=e():"function"==typeof define&&define.amd?define([],e):"object"==typeof exports?exports.ClipboardJS=e():t.ClipboardJS=e()}(this,function(){return n={686:function(t,e,n){"use strict";n.d(e,{default:function(){return o}});var e=n(279),i=n.n(e),e=n(370),u=n.n(e),e=n(817),c=n.n(e);function a(t){try{return document.execCommand(t)}catch(t){return}}var f=function(t){t=c()(t);return a("cut"),t};var l=function(t){var e,n,o,r=1 + + + + diff --git a/_static/copybutton.css b/_static/copybutton.css new file mode 100644 index 0000000..f1916ec --- /dev/null +++ b/_static/copybutton.css @@ -0,0 +1,94 @@ +/* Copy buttons */ +button.copybtn { + position: absolute; + display: flex; + top: .3em; + right: .3em; + width: 1.7em; + height: 1.7em; + opacity: 0; + transition: opacity 0.3s, border .3s, background-color .3s; + user-select: none; + padding: 0; + border: none; + outline: none; + border-radius: 0.4em; + /* The colors that GitHub uses */ + border: #1b1f2426 1px solid; + background-color: #f6f8fa; + color: #57606a; +} + +button.copybtn.success { + border-color: #22863a; + color: #22863a; +} + +button.copybtn svg { + stroke: currentColor; + width: 1.5em; + height: 1.5em; + padding: 0.1em; +} + +div.highlight { + position: relative; +} + +/* Show the copybutton */ +.highlight:hover button.copybtn, button.copybtn.success { + opacity: 1; +} + +.highlight button.copybtn:hover { + background-color: rgb(235, 235, 235); +} + +.highlight button.copybtn:active { + background-color: rgb(187, 187, 187); +} + +/** + * A minimal CSS-only tooltip copied from: + * https://codepen.io/mildrenben/pen/rVBrpK + * + * To use, write HTML like the following: + * + *

Short

+ */ + .o-tooltip--left { + position: relative; + } + + .o-tooltip--left:after { + opacity: 0; + visibility: hidden; + position: absolute; + content: attr(data-tooltip); + padding: .2em; + font-size: .8em; + left: -.2em; + background: grey; + color: white; + white-space: nowrap; + z-index: 2; + border-radius: 2px; + transform: translateX(-102%) translateY(0); + transition: opacity 0.2s cubic-bezier(0.64, 0.09, 0.08, 1), transform 0.2s cubic-bezier(0.64, 0.09, 0.08, 1); +} + +.o-tooltip--left:hover:after { + display: block; + opacity: 1; + visibility: visible; + transform: translateX(-100%) translateY(0); + transition: opacity 0.2s cubic-bezier(0.64, 0.09, 0.08, 1), transform 0.2s cubic-bezier(0.64, 0.09, 0.08, 1); + transition-delay: .5s; +} + +/* By default the copy button shouldn't show up when printing a page */ +@media print { + button.copybtn { + display: none; + } +} diff --git a/_static/copybutton.js b/_static/copybutton.js new file mode 100644 index 0000000..caa31c1 --- /dev/null +++ b/_static/copybutton.js @@ -0,0 +1,248 @@ +// Localization support +const messages = { + 'en': { + 'copy': 'Copy', + 'copy_to_clipboard': 'Copy to clipboard', + 'copy_success': 'Copied!', + 'copy_failure': 'Failed to copy', + }, + 'es' : { + 'copy': 'Copiar', + 'copy_to_clipboard': 'Copiar al portapapeles', + 'copy_success': '¡Copiado!', + 'copy_failure': 'Error al copiar', + }, + 'de' : { + 'copy': 'Kopieren', + 'copy_to_clipboard': 'In die Zwischenablage kopieren', + 'copy_success': 'Kopiert!', + 'copy_failure': 'Fehler beim Kopieren', + }, + 'fr' : { + 'copy': 'Copier', + 'copy_to_clipboard': 'Copier dans le presse-papier', + 'copy_success': 'Copié !', + 'copy_failure': 'Échec de la copie', + }, + 'ru': { + 'copy': 'Скопировать', + 'copy_to_clipboard': 'Скопировать в буфер', + 'copy_success': 'Скопировано!', + 'copy_failure': 'Не удалось скопировать', + }, + 'zh-CN': { + 'copy': '复制', + 'copy_to_clipboard': '复制到剪贴板', + 'copy_success': '复制成功!', + 'copy_failure': '复制失败', + }, + 'it' : { + 'copy': 'Copiare', + 'copy_to_clipboard': 'Copiato negli appunti', + 'copy_success': 'Copiato!', + 'copy_failure': 'Errore durante la copia', + } +} + +let locale = 'en' +if( document.documentElement.lang !== undefined + && messages[document.documentElement.lang] !== undefined ) { + locale = document.documentElement.lang +} + +let doc_url_root = DOCUMENTATION_OPTIONS.URL_ROOT; +if (doc_url_root == '#') { + doc_url_root = ''; +} + +/** + * SVG files for our copy buttons + */ +let iconCheck = ` + ${messages[locale]['copy_success']} + + +` + +// If the user specified their own SVG use that, otherwise use the default +let iconCopy = ``; +if (!iconCopy) { + iconCopy = ` + ${messages[locale]['copy_to_clipboard']} + + + +` +} + +/** + * Set up copy/paste for code blocks + */ + +const runWhenDOMLoaded = cb => { + if (document.readyState != 'loading') { + cb() + } else if (document.addEventListener) { + document.addEventListener('DOMContentLoaded', cb) + } else { + document.attachEvent('onreadystatechange', function() { + if (document.readyState == 'complete') cb() + }) + } +} + +const codeCellId = index => `codecell${index}` + +// Clears selected text since ClipboardJS will select the text when copying +const clearSelection = () => { + if (window.getSelection) { + window.getSelection().removeAllRanges() + } else if (document.selection) { + document.selection.empty() + } +} + +// Changes tooltip text for a moment, then changes it back +// We want the timeout of our `success` class to be a bit shorter than the +// tooltip and icon change, so that we can hide the icon before changing back. +var timeoutIcon = 2000; +var timeoutSuccessClass = 1500; + +const temporarilyChangeTooltip = (el, oldText, newText) => { + el.setAttribute('data-tooltip', newText) + el.classList.add('success') + // Remove success a little bit sooner than we change the tooltip + // So that we can use CSS to hide the copybutton first + setTimeout(() => el.classList.remove('success'), timeoutSuccessClass) + setTimeout(() => el.setAttribute('data-tooltip', oldText), timeoutIcon) +} + +// Changes the copy button icon for two seconds, then changes it back +const temporarilyChangeIcon = (el) => { + el.innerHTML = iconCheck; + setTimeout(() => {el.innerHTML = iconCopy}, timeoutIcon) +} + +const addCopyButtonToCodeCells = () => { + // If ClipboardJS hasn't loaded, wait a bit and try again. This + // happens because we load ClipboardJS asynchronously. + if (window.ClipboardJS === undefined) { + setTimeout(addCopyButtonToCodeCells, 250) + return + } + + // Add copybuttons to all of our code cells + const COPYBUTTON_SELECTOR = 'div.highlight pre'; + const codeCells = document.querySelectorAll(COPYBUTTON_SELECTOR) + codeCells.forEach((codeCell, index) => { + const id = codeCellId(index) + codeCell.setAttribute('id', id) + + const clipboardButton = id => + `` + codeCell.insertAdjacentHTML('afterend', clipboardButton(id)) + }) + +function escapeRegExp(string) { + return string.replace(/[.*+?^${}()|[\]\\]/g, '\\$&'); // $& means the whole matched string +} + +/** + * Removes excluded text from a Node. + * + * @param {Node} target Node to filter. + * @param {string} exclude CSS selector of nodes to exclude. + * @returns {DOMString} Text from `target` with text removed. + */ +function filterText(target, exclude) { + const clone = target.cloneNode(true); // clone as to not modify the live DOM + if (exclude) { + // remove excluded nodes + clone.querySelectorAll(exclude).forEach(node => node.remove()); + } + return clone.innerText; +} + +// Callback when a copy button is clicked. Will be passed the node that was clicked +// should then grab the text and replace pieces of text that shouldn't be used in output +function formatCopyText(textContent, copybuttonPromptText, isRegexp = false, onlyCopyPromptLines = true, removePrompts = true, copyEmptyLines = true, lineContinuationChar = "", hereDocDelim = "") { + var regexp; + var match; + + // Do we check for line continuation characters and "HERE-documents"? + var useLineCont = !!lineContinuationChar + var useHereDoc = !!hereDocDelim + + // create regexp to capture prompt and remaining line + if (isRegexp) { + regexp = new RegExp('^(' + copybuttonPromptText + ')(.*)') + } else { + regexp = new RegExp('^(' + escapeRegExp(copybuttonPromptText) + ')(.*)') + } + + const outputLines = []; + var promptFound = false; + var gotLineCont = false; + var gotHereDoc = false; + const lineGotPrompt = []; + for (const line of textContent.split('\n')) { + match = line.match(regexp) + if (match || gotLineCont || gotHereDoc) { + promptFound = regexp.test(line) + lineGotPrompt.push(promptFound) + if (removePrompts && promptFound) { + outputLines.push(match[2]) + } else { + outputLines.push(line) + } + gotLineCont = line.endsWith(lineContinuationChar) & useLineCont + if (line.includes(hereDocDelim) & useHereDoc) + gotHereDoc = !gotHereDoc + } else if (!onlyCopyPromptLines) { + outputLines.push(line) + } else if (copyEmptyLines && line.trim() === '') { + outputLines.push(line) + } + } + + // If no lines with the prompt were found then just use original lines + if (lineGotPrompt.some(v => v === true)) { + textContent = outputLines.join('\n'); + } + + // Remove a trailing newline to avoid auto-running when pasting + if (textContent.endsWith("\n")) { + textContent = textContent.slice(0, -1) + } + return textContent +} + + +var copyTargetText = (trigger) => { + var target = document.querySelector(trigger.attributes['data-clipboard-target'].value); + + // get filtered text + let exclude = '.linenos'; + + let text = filterText(target, exclude); + return formatCopyText(text, '^\\$ ', true, true, true, true, '', '') +} + + // Initialize with a callback so we can modify the text before copy + const clipboard = new ClipboardJS('.copybtn', {text: copyTargetText}) + + // Update UI with error/success messages + clipboard.on('success', event => { + clearSelection() + temporarilyChangeTooltip(event.trigger, messages[locale]['copy'], messages[locale]['copy_success']) + temporarilyChangeIcon(event.trigger) + }) + + clipboard.on('error', event => { + temporarilyChangeTooltip(event.trigger, messages[locale]['copy'], messages[locale]['copy_failure']) + }) +} + +runWhenDOMLoaded(addCopyButtonToCodeCells) \ No newline at end of file diff --git a/_static/copybutton_funcs.js b/_static/copybutton_funcs.js new file mode 100644 index 0000000..dbe1aaa --- /dev/null +++ b/_static/copybutton_funcs.js @@ -0,0 +1,73 @@ +function escapeRegExp(string) { + return string.replace(/[.*+?^${}()|[\]\\]/g, '\\$&'); // $& means the whole matched string +} + +/** + * Removes excluded text from a Node. + * + * @param {Node} target Node to filter. + * @param {string} exclude CSS selector of nodes to exclude. + * @returns {DOMString} Text from `target` with text removed. + */ +export function filterText(target, exclude) { + const clone = target.cloneNode(true); // clone as to not modify the live DOM + if (exclude) { + // remove excluded nodes + clone.querySelectorAll(exclude).forEach(node => node.remove()); + } + return clone.innerText; +} + +// Callback when a copy button is clicked. Will be passed the node that was clicked +// should then grab the text and replace pieces of text that shouldn't be used in output +export function formatCopyText(textContent, copybuttonPromptText, isRegexp = false, onlyCopyPromptLines = true, removePrompts = true, copyEmptyLines = true, lineContinuationChar = "", hereDocDelim = "") { + var regexp; + var match; + + // Do we check for line continuation characters and "HERE-documents"? + var useLineCont = !!lineContinuationChar + var useHereDoc = !!hereDocDelim + + // create regexp to capture prompt and remaining line + if (isRegexp) { + regexp = new RegExp('^(' + copybuttonPromptText + ')(.*)') + } else { + regexp = new RegExp('^(' + escapeRegExp(copybuttonPromptText) + ')(.*)') + } + + const outputLines = []; + var promptFound = false; + var gotLineCont = false; + var gotHereDoc = false; + const lineGotPrompt = []; + for (const line of textContent.split('\n')) { + match = line.match(regexp) + if (match || gotLineCont || gotHereDoc) { + promptFound = regexp.test(line) + lineGotPrompt.push(promptFound) + if (removePrompts && promptFound) { + outputLines.push(match[2]) + } else { + outputLines.push(line) + } + gotLineCont = line.endsWith(lineContinuationChar) & useLineCont + if (line.includes(hereDocDelim) & useHereDoc) + gotHereDoc = !gotHereDoc + } else if (!onlyCopyPromptLines) { + outputLines.push(line) + } else if (copyEmptyLines && line.trim() === '') { + outputLines.push(line) + } + } + + // If no lines with the prompt were found then just use original lines + if (lineGotPrompt.some(v => v === true)) { + textContent = outputLines.join('\n'); + } + + // Remove a trailing newline to avoid auto-running when pasting + if (textContent.endsWith("\n")) { + textContent = textContent.slice(0, -1) + } + return textContent +} diff --git a/_static/css/badge_only.css b/_static/css/badge_only.css new file mode 100644 index 0000000..88ba55b --- /dev/null +++ b/_static/css/badge_only.css @@ -0,0 +1 @@ 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+ document.dispatchEvent(event); + }); +}); \ No newline at end of file diff --git a/_static/language_data.js b/_static/language_data.js new file mode 100644 index 0000000..c7fe6c6 --- /dev/null +++ b/_static/language_data.js @@ -0,0 +1,192 @@ +/* + * This script contains the language-specific data used by searchtools.js, + * namely the list of stopwords, stemmer, scorer and splitter. + */ + +var stopwords = ["a", "and", "are", "as", "at", "be", "but", "by", "for", "if", "in", "into", "is", "it", "near", "no", "not", "of", "on", "or", "such", "that", "the", "their", "then", "there", "these", "they", "this", "to", "was", "will", "with"]; + + +/* Non-minified version is copied as a separate JS file, if available */ + +/** + * Porter Stemmer + */ +var Stemmer = function() { + + var step2list = { + ational: 'ate', + tional: 'tion', + enci: 'ence', + anci: 'ance', + izer: 'ize', + bli: 'ble', + alli: 'al', + entli: 'ent', + eli: 'e', + ousli: 'ous', + ization: 'ize', + ation: 'ate', + ator: 'ate', + alism: 'al', + iveness: 'ive', + fulness: 'ful', + ousness: 'ous', + aliti: 'al', + iviti: 'ive', + biliti: 'ble', + logi: 'log' + }; 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+ +/** + * Simple result scoring code. + */ +if (typeof Scorer === "undefined") { + var Scorer = { + // Implement the following function to further tweak the score for each result + // The function takes a result array [docname, title, anchor, descr, score, filename] + // and returns the new score. + /* + score: result => { + const [docname, title, anchor, descr, score, filename, kind] = result + return score + }, + */ + + // query matches the full name of an object + objNameMatch: 11, + // or matches in the last dotted part of the object name + objPartialMatch: 6, + // Additive scores depending on the priority of the object + objPrio: { + 0: 15, // used to be importantResults + 1: 5, // used to be objectResults + 2: -5, // used to be unimportantResults + }, + // Used when the priority is not in the mapping. + objPrioDefault: 0, + + // query found in title + title: 15, + partialTitle: 7, + // query found in terms + term: 5, + partialTerm: 2, + }; +} + +// Global search result kind enum, used by themes to style search results. +class SearchResultKind { + static get index() { return "index"; } + static get object() { return "object"; } + static get text() { return "text"; } + static get title() { return "title"; } +} + +const _removeChildren = (element) => { + while (element && element.lastChild) element.removeChild(element.lastChild); +}; + +/** + * See https://developer.mozilla.org/en-US/docs/Web/JavaScript/Guide/Regular_Expressions#escaping + */ +const _escapeRegExp = (string) => + string.replace(/[.*+\-?^${}()|[\]\\]/g, "\\$&"); // $& means the whole matched string + +const _displayItem = (item, searchTerms, highlightTerms) => { + const docBuilder = DOCUMENTATION_OPTIONS.BUILDER; + const docFileSuffix = DOCUMENTATION_OPTIONS.FILE_SUFFIX; + const docLinkSuffix = DOCUMENTATION_OPTIONS.LINK_SUFFIX; + const showSearchSummary = DOCUMENTATION_OPTIONS.SHOW_SEARCH_SUMMARY; + const contentRoot = document.documentElement.dataset.content_root; + + const [docName, title, anchor, descr, score, _filename, kind] = item; + + let listItem = document.createElement("li"); + // Add a class representing the item's type: + // can be used by a theme's CSS selector for styling + // See SearchResultKind for the class names. + listItem.classList.add(`kind-${kind}`); + let requestUrl; + let linkUrl; + if (docBuilder === "dirhtml") { + // dirhtml builder + let dirname = docName + "/"; + if (dirname.match(/\/index\/$/)) + dirname = dirname.substring(0, dirname.length - 6); + else if (dirname === "index/") dirname = ""; + requestUrl = contentRoot + dirname; + linkUrl = requestUrl; + } else { + // normal html builders + requestUrl = contentRoot + docName + docFileSuffix; + linkUrl = docName + docLinkSuffix; + } + let linkEl = listItem.appendChild(document.createElement("a")); + linkEl.href = linkUrl + anchor; + linkEl.dataset.score = score; + linkEl.innerHTML = title; + if (descr) { + listItem.appendChild(document.createElement("span")).innerHTML = + " (" + descr + ")"; + // highlight search terms in the description + if (SPHINX_HIGHLIGHT_ENABLED) // set in sphinx_highlight.js + highlightTerms.forEach((term) => _highlightText(listItem, term, "highlighted")); + } + else if (showSearchSummary) + fetch(requestUrl) + .then((responseData) => responseData.text()) + .then((data) => { + if (data) + listItem.appendChild( + Search.makeSearchSummary(data, searchTerms, anchor) + ); + // highlight search terms in the summary + if (SPHINX_HIGHLIGHT_ENABLED) // set in sphinx_highlight.js + highlightTerms.forEach((term) => _highlightText(listItem, term, "highlighted")); + }); + Search.output.appendChild(listItem); +}; +const _finishSearch = (resultCount) => { + Search.stopPulse(); + Search.title.innerText = _("Search Results"); + if (!resultCount) + Search.status.innerText = Documentation.gettext( + "Your search did not match any documents. Please make sure that all words are spelled correctly and that you've selected enough categories." + ); + else + Search.status.innerText = Documentation.ngettext( + "Search finished, found one page matching the search query.", + "Search finished, found ${resultCount} pages matching the search query.", + resultCount, + ).replace('${resultCount}', resultCount); +}; +const _displayNextItem = ( + results, + resultCount, + searchTerms, + highlightTerms, +) => { + // results left, load the summary and display it + // this is intended to be dynamic (don't sub resultsCount) + if (results.length) { + _displayItem(results.pop(), searchTerms, highlightTerms); + setTimeout( + () => _displayNextItem(results, resultCount, searchTerms, highlightTerms), + 5 + ); + } + // search finished, update title and status message + else _finishSearch(resultCount); +}; +// Helper function used by query() to order search results. +// Each input is an array of [docname, title, anchor, descr, score, filename, kind]. +// Order the results by score (in opposite order of appearance, since the +// `_displayNextItem` function uses pop() to retrieve items) and then alphabetically. +const _orderResultsByScoreThenName = (a, b) => { + const leftScore = a[4]; + const rightScore = b[4]; + if (leftScore === rightScore) { + // same score: sort alphabetically + const leftTitle = a[1].toLowerCase(); + const rightTitle = b[1].toLowerCase(); + if (leftTitle === rightTitle) return 0; + return leftTitle > rightTitle ? -1 : 1; // inverted is intentional + } + return leftScore > rightScore ? 1 : -1; +}; + +/** + * Default splitQuery function. Can be overridden in ``sphinx.search`` with a + * custom function per language. + * + * The regular expression works by splitting the string on consecutive characters + * that are not Unicode letters, numbers, underscores, or emoji characters. + * This is the same as ``\W+`` in Python, preserving the surrogate pair area. + */ +if (typeof splitQuery === "undefined") { + var splitQuery = (query) => query + .split(/[^\p{Letter}\p{Number}_\p{Emoji_Presentation}]+/gu) + .filter(term => term) // remove remaining empty strings +} + +/** + * Search Module + */ +const Search = { + _index: null, + _queued_query: null, + _pulse_status: -1, + + htmlToText: (htmlString, anchor) => { + const htmlElement = new DOMParser().parseFromString(htmlString, 'text/html'); + for (const removalQuery of [".headerlink", "script", "style"]) { + htmlElement.querySelectorAll(removalQuery).forEach((el) => { el.remove() }); + } + if (anchor) { + const anchorContent = htmlElement.querySelector(`[role="main"] ${anchor}`); + if (anchorContent) return anchorContent.textContent; + + console.warn( + `Anchored content block not found. Sphinx search tries to obtain it via DOM query '[role=main] ${anchor}'. Check your theme or template.` + ); + } + + // if anchor not specified or not found, fall back to main content + const docContent = htmlElement.querySelector('[role="main"]'); + if (docContent) return docContent.textContent; + + console.warn( + "Content block not found. Sphinx search tries to obtain it via DOM query '[role=main]'. Check your theme or template." + ); + return ""; + }, + + init: () => { + const query = new URLSearchParams(window.location.search).get("q"); + document + .querySelectorAll('input[name="q"]') + .forEach((el) => (el.value = query)); + if (query) Search.performSearch(query); + }, + + loadIndex: (url) => + (document.body.appendChild(document.createElement("script")).src = url), + + setIndex: (index) => { + Search._index = index; + if (Search._queued_query !== null) { + const query = Search._queued_query; + Search._queued_query = null; + Search.query(query); + } + }, + + hasIndex: () => Search._index !== null, + + deferQuery: (query) => (Search._queued_query = query), + + stopPulse: () => (Search._pulse_status = -1), + + startPulse: () => { + if (Search._pulse_status >= 0) return; + + const pulse = () => { + Search._pulse_status = (Search._pulse_status + 1) % 4; + Search.dots.innerText = ".".repeat(Search._pulse_status); + if (Search._pulse_status >= 0) window.setTimeout(pulse, 500); + }; + pulse(); + }, + + /** + * perform a search for something (or wait until index is loaded) + */ + performSearch: (query) => { + // create the required interface elements + const searchText = document.createElement("h2"); + searchText.textContent = _("Searching"); + const searchSummary = document.createElement("p"); + searchSummary.classList.add("search-summary"); + searchSummary.innerText = ""; + const searchList = document.createElement("ul"); + searchList.setAttribute("role", "list"); + searchList.classList.add("search"); + + const out = document.getElementById("search-results"); + Search.title = out.appendChild(searchText); + Search.dots = Search.title.appendChild(document.createElement("span")); + Search.status = out.appendChild(searchSummary); + Search.output = out.appendChild(searchList); + + const searchProgress = document.getElementById("search-progress"); + // Some themes don't use the search progress node + if (searchProgress) { + searchProgress.innerText = _("Preparing search..."); + } + Search.startPulse(); + + // index already loaded, the browser was quick! + if (Search.hasIndex()) Search.query(query); + else Search.deferQuery(query); + }, + + _parseQuery: (query) => { + // stem the search terms and add them to the correct list + const stemmer = new Stemmer(); + const searchTerms = new Set(); + const excludedTerms = new Set(); + const highlightTerms = new Set(); + const objectTerms = new Set(splitQuery(query.toLowerCase().trim())); + splitQuery(query.trim()).forEach((queryTerm) => { + const queryTermLower = queryTerm.toLowerCase(); + + // maybe skip this "word" + // stopwords array is from language_data.js + if ( + stopwords.indexOf(queryTermLower) !== -1 || + queryTerm.match(/^\d+$/) + ) + return; + + // stem the word + let word = stemmer.stemWord(queryTermLower); + // select the correct list + if (word[0] === "-") excludedTerms.add(word.substr(1)); + else { + searchTerms.add(word); + highlightTerms.add(queryTermLower); + } + }); + + if (SPHINX_HIGHLIGHT_ENABLED) { // set in sphinx_highlight.js + localStorage.setItem("sphinx_highlight_terms", [...highlightTerms].join(" ")) + } + + // console.debug("SEARCH: searching for:"); + // console.info("required: ", [...searchTerms]); + // console.info("excluded: ", [...excludedTerms]); + + return [query, searchTerms, excludedTerms, highlightTerms, objectTerms]; + }, + + /** + * execute search (requires search index to be loaded) + */ + _performSearch: (query, searchTerms, excludedTerms, highlightTerms, objectTerms) => { + const filenames = Search._index.filenames; + const docNames = Search._index.docnames; + const titles = Search._index.titles; + const allTitles = Search._index.alltitles; + const indexEntries = Search._index.indexentries; + + // Collect multiple result groups to be sorted separately and then ordered. + // Each is an array of [docname, title, anchor, descr, score, filename, kind]. + const normalResults = []; + const nonMainIndexResults = []; + + _removeChildren(document.getElementById("search-progress")); + + const queryLower = query.toLowerCase().trim(); + for (const [title, foundTitles] of Object.entries(allTitles)) { + if (title.toLowerCase().trim().includes(queryLower) && (queryLower.length >= title.length/2)) { + for (const [file, id] of foundTitles) { + const score = Math.round(Scorer.title * queryLower.length / title.length); + const boost = titles[file] === title ? 1 : 0; // add a boost for document titles + normalResults.push([ + docNames[file], + titles[file] !== title ? `${titles[file]} > ${title}` : title, + id !== null ? "#" + id : "", + null, + score + boost, + filenames[file], + SearchResultKind.title, + ]); + } + } + } + + // search for explicit entries in index directives + for (const [entry, foundEntries] of Object.entries(indexEntries)) { + if (entry.includes(queryLower) && (queryLower.length >= entry.length/2)) { + for (const [file, id, isMain] of foundEntries) { + const score = Math.round(100 * queryLower.length / entry.length); + const result = [ + docNames[file], + titles[file], + id ? "#" + id : "", + null, + score, + filenames[file], + SearchResultKind.index, + ]; + if (isMain) { + normalResults.push(result); + } else { + nonMainIndexResults.push(result); + } + } + } + } + + // lookup as object + objectTerms.forEach((term) => + normalResults.push(...Search.performObjectSearch(term, objectTerms)) + ); + + // lookup as search terms in fulltext + normalResults.push(...Search.performTermsSearch(searchTerms, excludedTerms)); + + // let the scorer override scores with a custom scoring function + if (Scorer.score) { + normalResults.forEach((item) => (item[4] = Scorer.score(item))); + nonMainIndexResults.forEach((item) => (item[4] = Scorer.score(item))); + } + + // Sort each group of results by score and then alphabetically by name. + normalResults.sort(_orderResultsByScoreThenName); + nonMainIndexResults.sort(_orderResultsByScoreThenName); + + // Combine the result groups in (reverse) order. + // Non-main index entries are typically arbitrary cross-references, + // so display them after other results. + let results = [...nonMainIndexResults, ...normalResults]; + + // remove duplicate search results + // note the reversing of results, so that in the case of duplicates, the highest-scoring entry is kept + let seen = new Set(); + results = results.reverse().reduce((acc, result) => { + let resultStr = result.slice(0, 4).concat([result[5]]).map(v => String(v)).join(','); + if (!seen.has(resultStr)) { + acc.push(result); + seen.add(resultStr); + } + return acc; + }, []); + + return results.reverse(); + }, + + query: (query) => { + const [searchQuery, searchTerms, excludedTerms, highlightTerms, objectTerms] = Search._parseQuery(query); + const results = Search._performSearch(searchQuery, searchTerms, excludedTerms, highlightTerms, objectTerms); + + // for debugging + //Search.lastresults = results.slice(); // a copy + // console.info("search results:", Search.lastresults); + + // print the results + _displayNextItem(results, results.length, searchTerms, highlightTerms); + }, + + /** + * search for object names + */ + performObjectSearch: (object, objectTerms) => { + const filenames = Search._index.filenames; + const docNames = Search._index.docnames; + const objects = Search._index.objects; + const objNames = Search._index.objnames; + const titles = Search._index.titles; + + const results = []; + + const objectSearchCallback = (prefix, match) => { + const name = match[4] + const fullname = (prefix ? prefix + "." : "") + name; + const fullnameLower = fullname.toLowerCase(); + if (fullnameLower.indexOf(object) < 0) return; + + let score = 0; + const parts = fullnameLower.split("."); + + // check for different match types: exact matches of full name or + // "last name" (i.e. last dotted part) + if (fullnameLower === object || parts.slice(-1)[0] === object) + score += Scorer.objNameMatch; + else if (parts.slice(-1)[0].indexOf(object) > -1) + score += Scorer.objPartialMatch; // matches in last name + + const objName = objNames[match[1]][2]; + const title = titles[match[0]]; + + // If more than one term searched for, we require other words to be + // found in the name/title/description + const otherTerms = new Set(objectTerms); + otherTerms.delete(object); + if (otherTerms.size > 0) { + const haystack = `${prefix} ${name} ${objName} ${title}`.toLowerCase(); + if ( + [...otherTerms].some((otherTerm) => haystack.indexOf(otherTerm) < 0) + ) + return; + } + + let anchor = match[3]; + if (anchor === "") anchor = fullname; + else if (anchor === "-") anchor = objNames[match[1]][1] + "-" + fullname; + + const descr = objName + _(", in ") + title; + + // add custom score for some objects according to scorer + if (Scorer.objPrio.hasOwnProperty(match[2])) + score += Scorer.objPrio[match[2]]; + else score += Scorer.objPrioDefault; + + results.push([ + docNames[match[0]], + fullname, + "#" + anchor, + descr, + score, + filenames[match[0]], + SearchResultKind.object, + ]); + }; + Object.keys(objects).forEach((prefix) => + objects[prefix].forEach((array) => + objectSearchCallback(prefix, array) + ) + ); + return results; + }, + + /** + * search for full-text terms in the index + */ + performTermsSearch: (searchTerms, excludedTerms) => { + // prepare search + const terms = Search._index.terms; + const titleTerms = Search._index.titleterms; + const filenames = Search._index.filenames; + const docNames = Search._index.docnames; + const titles = Search._index.titles; + + const scoreMap = new Map(); + const fileMap = new Map(); + + // perform the search on the required terms + searchTerms.forEach((word) => { + const files = []; + // find documents, if any, containing the query word in their text/title term indices + // use Object.hasOwnProperty to avoid mismatching against prototype properties + const arr = [ + { files: terms.hasOwnProperty(word) ? terms[word] : undefined, score: Scorer.term }, + { files: titleTerms.hasOwnProperty(word) ? titleTerms[word] : undefined, score: Scorer.title }, + ]; + // add support for partial matches + if (word.length > 2) { + const escapedWord = _escapeRegExp(word); + if (!terms.hasOwnProperty(word)) { + Object.keys(terms).forEach((term) => { + if (term.match(escapedWord)) + arr.push({ files: terms[term], score: Scorer.partialTerm }); + }); + } + if (!titleTerms.hasOwnProperty(word)) { + Object.keys(titleTerms).forEach((term) => { + if (term.match(escapedWord)) + arr.push({ files: titleTerms[term], score: Scorer.partialTitle }); + }); + } + } + + // no match but word was a required one + if (arr.every((record) => record.files === undefined)) return; + + // found search word in contents + arr.forEach((record) => { + if (record.files === undefined) return; + + let recordFiles = record.files; + if (recordFiles.length === undefined) recordFiles = [recordFiles]; + files.push(...recordFiles); + + // set score for the word in each file + recordFiles.forEach((file) => { + if (!scoreMap.has(file)) scoreMap.set(file, new Map()); + const fileScores = scoreMap.get(file); + fileScores.set(word, record.score); + }); + }); + + // create the mapping + files.forEach((file) => { + if (!fileMap.has(file)) fileMap.set(file, [word]); + else if (fileMap.get(file).indexOf(word) === -1) fileMap.get(file).push(word); + }); + }); + + // now check if the files don't contain excluded terms + const results = []; + for (const [file, wordList] of fileMap) { + // check if all requirements are matched + + // as search terms with length < 3 are discarded + const filteredTermCount = [...searchTerms].filter( + (term) => term.length > 2 + ).length; + if ( + wordList.length !== searchTerms.size && + wordList.length !== filteredTermCount + ) + continue; + + // ensure that none of the excluded terms is in the search result + if ( + [...excludedTerms].some( + (term) => + terms[term] === file || + titleTerms[term] === file || + (terms[term] || []).includes(file) || + (titleTerms[term] || []).includes(file) + ) + ) + break; + + // select one (max) score for the file. + const score = Math.max(...wordList.map((w) => scoreMap.get(file).get(w))); + // add result to the result list + results.push([ + docNames[file], + titles[file], + "", + null, + score, + filenames[file], + SearchResultKind.text, + ]); + } + return results; + }, + + /** + * helper function to return a node containing the + * search summary for a given text. keywords is a list + * of stemmed words. + */ + makeSearchSummary: (htmlText, keywords, anchor) => { + const text = Search.htmlToText(htmlText, anchor); + if (text === "") return null; + + const textLower = text.toLowerCase(); + const actualStartPosition = [...keywords] + .map((k) => textLower.indexOf(k.toLowerCase())) + .filter((i) => i > -1) + .slice(-1)[0]; + const startWithContext = Math.max(actualStartPosition - 120, 0); + + const top = startWithContext === 0 ? "" : "..."; + const tail = startWithContext + 240 < text.length ? "..." : ""; + + let summary = document.createElement("p"); + summary.classList.add("context"); + summary.textContent = top + text.substr(startWithContext, 240).trim() + tail; + + return summary; + }, +}; + +_ready(Search.init); diff --git a/_static/sphinx_highlight.js b/_static/sphinx_highlight.js new file mode 100644 index 0000000..8a96c69 --- /dev/null +++ b/_static/sphinx_highlight.js @@ -0,0 +1,154 @@ +/* Highlighting utilities for Sphinx HTML documentation. */ +"use strict"; + +const SPHINX_HIGHLIGHT_ENABLED = true + +/** + * highlight a given string on a node by wrapping it in + * span elements with the given class name. + */ +const _highlight = (node, addItems, text, className) => { + if (node.nodeType === Node.TEXT_NODE) { + const val = node.nodeValue; + const parent = node.parentNode; + const pos = val.toLowerCase().indexOf(text); + if ( + pos >= 0 && + !parent.classList.contains(className) && + !parent.classList.contains("nohighlight") + ) { + let span; + + const closestNode = parent.closest("body, svg, foreignObject"); + const isInSVG = closestNode && closestNode.matches("svg"); + if (isInSVG) { + span = document.createElementNS("http://www.w3.org/2000/svg", "tspan"); + } else { + span = document.createElement("span"); + span.classList.add(className); + } + + span.appendChild(document.createTextNode(val.substr(pos, text.length))); + const rest = document.createTextNode(val.substr(pos + text.length)); + parent.insertBefore( + span, + parent.insertBefore( + rest, + node.nextSibling + ) + ); + node.nodeValue = val.substr(0, pos); + /* There may be more occurrences of search term in this node. So call this + * function recursively on the remaining fragment. + */ + _highlight(rest, addItems, text, className); + + if (isInSVG) { + const rect = document.createElementNS( + "http://www.w3.org/2000/svg", + "rect" + ); + const bbox = parent.getBBox(); + rect.x.baseVal.value = bbox.x; + rect.y.baseVal.value = bbox.y; + rect.width.baseVal.value = bbox.width; + rect.height.baseVal.value = bbox.height; + rect.setAttribute("class", className); + addItems.push({ parent: parent, target: rect }); + } + } + } else if (node.matches && !node.matches("button, select, textarea")) { + node.childNodes.forEach((el) => _highlight(el, addItems, text, className)); + } +}; +const _highlightText = (thisNode, text, className) => { + let addItems = []; + _highlight(thisNode, addItems, text, className); + addItems.forEach((obj) => + obj.parent.insertAdjacentElement("beforebegin", obj.target) + ); +}; + +/** + * Small JavaScript module for the documentation. + */ +const SphinxHighlight = { + + /** + * highlight the search words provided in localstorage in the text + */ + highlightSearchWords: () => { + if (!SPHINX_HIGHLIGHT_ENABLED) return; // bail if no highlight + + // get and clear terms from localstorage + const url = new URL(window.location); + const highlight = + localStorage.getItem("sphinx_highlight_terms") + || url.searchParams.get("highlight") + || ""; + localStorage.removeItem("sphinx_highlight_terms") + url.searchParams.delete("highlight"); + window.history.replaceState({}, "", url); + + // get individual terms from highlight string + const terms = highlight.toLowerCase().split(/\s+/).filter(x => x); + if (terms.length === 0) return; // nothing to do + + // There should never be more than one element matching "div.body" + const divBody = document.querySelectorAll("div.body"); + const body = divBody.length ? divBody[0] : document.querySelector("body"); + window.setTimeout(() => { + terms.forEach((term) => _highlightText(body, term, "highlighted")); + }, 10); + + const searchBox = document.getElementById("searchbox"); + if (searchBox === null) return; + searchBox.appendChild( + document + .createRange() + .createContextualFragment( + '

' + + '' + + _("Hide Search Matches") + + "

" + ) + ); + }, + + /** + * helper function to hide the search marks again + */ + hideSearchWords: () => { + document + .querySelectorAll("#searchbox .highlight-link") + .forEach((el) => el.remove()); + document + .querySelectorAll("span.highlighted") + .forEach((el) => el.classList.remove("highlighted")); + localStorage.removeItem("sphinx_highlight_terms") + }, + + initEscapeListener: () => { + // only install a listener if it is really needed + if (!DOCUMENTATION_OPTIONS.ENABLE_SEARCH_SHORTCUTS) return; + + document.addEventListener("keydown", (event) => { + // bail for input elements + if (BLACKLISTED_KEY_CONTROL_ELEMENTS.has(document.activeElement.tagName)) return; + // bail with special keys + if (event.shiftKey || event.altKey || event.ctrlKey || event.metaKey) return; + if (DOCUMENTATION_OPTIONS.ENABLE_SEARCH_SHORTCUTS && (event.key === "Escape")) { + SphinxHighlight.hideSearchWords(); + event.preventDefault(); + } + }); + }, +}; + +_ready(() => { + /* Do not call highlightSearchWords() when we are on the search page. + * It will highlight words from the *previous* search query. + */ + if (typeof Search === "undefined") SphinxHighlight.highlightSearchWords(); + SphinxHighlight.initEscapeListener(); +}); diff --git a/docs/source/_static/wrap_table.css b/_static/wrap_table.css similarity index 100% rename from docs/source/_static/wrap_table.css rename to _static/wrap_table.css diff --git a/api/diffpy.cmi.html b/api/diffpy.cmi.html new file mode 100644 index 0000000..14e470f --- /dev/null +++ b/api/diffpy.cmi.html @@ -0,0 +1,903 @@ + + + + + + + + + diffpy.cmi package — diffpy.cmi 3.1.1 documentation + + + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

diffpy.cmi package

+

Complex modeling infrastructure: +a modular framework for multi-modal modeling of scientific data.

+
+

Submodules

+
+

diffpy.cmi.log module

+

Centralized logging utilities for the CMI package.

+

This module exposes a single package logger plog and helpers to +switch between a concise user mode and a verbose debug mode.

+
+

Modes

+
+
user

Only INFO and ERROR/CRITICAL records are shown. WARNING and +DEBUG are hidden.

+
+
debug

All levels are shown.

+
+
+

Notes

+

Use set_log_mode() in the CLI to toggle visibility. The logger itself +always emits at DEBUG level; a handler-side filter controls what is shown.

+
+
+
+diffpy.cmi.log.get_log_mode() → str[source]
+

Return "user" or "debug".

+
+ +
+
+diffpy.cmi.log.is_debug() → bool[source]
+

Return True when debug/verbose mode is active.

+
+ +
+
+diffpy.cmi.log.set_log_mode(mode: str | bool = 'user') → None[source]
+

Set visible logging mode.

+
+
Parameters:
+

mode ({"user","debug"} or bool, optional) –

    +

  • "user" (False): INFO and ERROR are visible

    • +

  • "debug" (True): all levels visible.

    • +
+

+
+
+
+ +
+
+

diffpy.cmi.conda module

+
+
+class diffpy.cmi.conda.CondaEnvInfo(available: bool, mamba: bool, env_name: str | None, prefix: str | None)[source]
+

Bases: object

+

Snapshot of conda/mamba availability and the active environment.

+
+
Parameters:
+
    +

  • available (bool) – Whether conda is available on PATH.

    • +

  • mamba (bool) – Whether mamba is available on PATH.

    • +

  • env_name (str or None) – Name of the active environment, if known.

    • +

  • prefix (str or None) – Filesystem prefix of the active environment, if known.

    • +
+
+
+
+
+available: bool
+
+ +
+
+env_name: str | None
+
+ +
+
+mamba: bool
+
+ +
+
+prefix: str | None
+
+ +
+ +
+
+diffpy.cmi.conda.available() → bool[source]
+

Return whether conda is available on PATH.

+
+
Returns:
+

True if the conda executable can be invoked.

+
+
Return type:
+

bool

+
+
+
+ +
+
+diffpy.cmi.conda.env_info() → CondaEnvInfo[source]
+

Return availability and active-environment metadata.

+
+
Returns:
+

Structured information assembled from conda info --json and +availability probes.

+
+
Return type:
+

CondaEnvInfo

+
+
+
+ +
+
+diffpy.cmi.conda.install_specs(specs: Sequence[str], *, channel: str | None = None, default_channel: str = 'conda-forge') → Tuple[str, int, str][source]
+

Install a batch of specs, preferring mamba then conda.

+
+
Parameters:
+
    +

  • specs (sequence of str) – Conda spec strings (e.g., "numpy>=1.24").

    • +

  • channel (str or None, optional) – Preferred channel for this batch.

    • +

  • default_channel (str, optional) – Channel used when channel is not given.

    • +
+
+
Returns:
+

The solver used ("mamba" or "conda"), the exit code, and the +captured output (empty when streaming).

+
+
Return type:
+

tuple of (str, int, str)

+
+
+

Notes

+

This function logs at INFO level when each batch starts, warns when a +mamba batch fails and a fallback is attempted, and leaves error decisions +to higher-level callers.

+
+ +
+
+diffpy.cmi.conda.list_installed_names() → List[str][source]
+

Return conda package names from conda list --json.

+

Results are cached for the current process to reduce repeated shell calls.

+
+
Returns:
+

Sorted unique package names.

+
+
Return type:
+

list of str

+
+
+
+ +
+
+diffpy.cmi.conda.mamba_available() → bool[source]
+

Return whether mamba is available on PATH.

+
+
Returns:
+

True if the mamba executable can be invoked.

+
+
Return type:
+

bool

+
+
+
+ +
+
+diffpy.cmi.conda.reset_cache() → None[source]
+

Reset the internal cache of installed package names.

+
+ +
+
+diffpy.cmi.conda.run(cmd: Sequence[str], cwd: Path | None = None, *, capture: bool | None = None) → Tuple[int, str][source]
+

Run a subprocess with sensible, mode-dependent defaults.

+

The function does not decide logging policy. It simply runs the +command and returns the exit code and combined output. Visibility of +the child output follows CMI’s current log mode:

+
    +

  • In debug mode: stream output live by default.

    • +

  • In user mode: capture output quietly by default.

    • +
+
+
Parameters:
+
    +

  • cmd (sequence of str) – Command and arguments.

    • +

  • cwd (path-like, optional) – Working directory for the child process.

    • +

  • capture (bool or None, optional) – Override the default visibility. True forces capture; False +forces streaming; None selects the mode-dependent default.

    • +
+
+
Returns:
+

Exit code and captured output (empty string when streaming).

+
+
Return type:
+

tuple of (int, str)

+
+
+

Notes

+

When capturing in debug mode, the output is also echoed so developers +still see live progress.

+
+ +
+
+

diffpy.cmi.packsmanager module

+
+
+class diffpy.cmi.packsmanager.PacksManager(root_path=None)[source]
+

Bases: object

+

Discovery, parsing, and installation for pack files.

+
+
+packs_dir
+

Absolute path to the installed packs directory. +Defaults to requirements/packs under the installed package.

+
+
Type:
+

pathlib.Path

+
+
+
+ +
+
+examples_dir
+

Absolute path to the installed examples directory. +Defaults to docs/examples under the installed package.

+
+
Type:
+

pathlib.Path

+
+
+
+ +
+
+available_examples() → dict[str, List[tuple[str, Path]]][source]
+

Finds all examples for each pack and builds a dict.

+
+
Parameters:
+

root_path (Path) – Root path to the examples directory.

+
+
Returns:
+

A dictionary mapping pack names to lists of example names.

+
+
Return type:
+

dict

+
+
Raises:
+

FileNotFoundError – If the provided root_path does not exist or is not a directory.

+
+
+
+ +
+
+available_packs() → List[str][source]
+

List all available packs.

+
+
Returns:
+

Pack basenames available under packs_dir.

+
+
Return type:
+

list of str

+
+
+
+ +
+
+check_pack(identifier: str | Path) → bool[source]
+

Return whether a pack is installed.

+
+
Parameters:
+

identifier (str or path-like) – Basename to the pack file.

+
+
Returns:
+

True if the pack is installed, False otherwise.

+
+
Return type:
+

bool

+
+
+
+ +
+
+copy_examples(examples_to_copy: List[str], target_dir: Path | str = None, force: bool = False) → None[source]
+

Copy examples or packs into the target or current working +directory.

+
+
Parameters:
+
    +

  • examples_to_copy (list of str) – User-specified pack(s), example(s), or “all” to copy all.

    • +

  • target_dir (pathlib.Path or str, optional) – Target directory to copy examples into. Defaults to current +working directory.

    • +

  • force (bool, optional) – Defaults to False. If True, existing files are +overwritten and directories are merged +(extra files in the target are preserved).

    • +
+
+
+
+ +
+
+install_pack(identifier: str | Path) → None[source]
+

Install a pack and verify presence.

+
+
Parameters:
+

identifier (str) – Basename to the pack file.

+
+
+
+ +
+
+pack_requirements(identifier: str | Path) → List[ParsedReq][source]
+

Return parsed requirements for a pack.

+
+
Parameters:
+

identifier (str or path-like) – Installed pack name.

+
+
Returns:
+

Parsed requirements from the pack file.

+
+
Return type:
+

list of ParsedReq

+
+
+
+ +
+
+print_examples() → None[source]
+

Print information about available examples.

+
+ +
+
+print_info() → None[source]
+

Print information about available packs, profiles, and +examples.

+
+ +
+
+print_packs() → None[source]
+

Print information about available packs.

+
+ +
+ +
+
+diffpy.cmi.packsmanager.get_package_dir(root_path=None)[source]
+

Get the package directory as a context manager.

+
+
Parameters:
+

root_path (str, optional) – Used for testing, overrides the files(__name__) call.

+
+
Returns:
+

A context manager that yields a pathlib.Path to the package directory.

+
+
Return type:
+

context manager

+
+
+
+ +
+
+

diffpy.cmi.installer module

+
+
+class diffpy.cmi.installer.ParsedReq(raw: str, kind: str, name: str | None = None, spec: str | None = None, channel: str | None = None)[source]
+

Bases: object

+

Parsed representation of a single requirement line.

+

A requirement line may declare a package or a script. Script lines set +name to the basename (stem) of the script so presence checking can +treat them like packages when appropriate.

+
+
Parameters:
+
    +

  • raw (str) – Original, unmodified line (kept verbatim).

    • +

  • kind ({"script", "pkg", "skip"}) – Classification of the line.

    • +

  • name (str or None, optional) – Package name (for pkg) or script basename (for script).

    • +

  • spec (str or None, optional) – Version specifier (e.g., ">=1.2") for packages.

    • +

  • channel (str or None, optional) – Optional channel (from channel::spec) for packages.

    • +
+
+
+
+
+channel: str | None = None
+
+ +
+
+kind: str
+
+ +
+
+name: str | None = None
+
+ +
+
+raw: str
+
+ +
+
+spec: str | None = None
+
+ +
+ +
+
+diffpy.cmi.installer.install_requirements(reqs: List[ParsedReq], *, scripts_root: Path, default_channel: str = 'conda-forge') → int[source]
+

Install requirements, run scripts, and verify presence.

+
+

Policy

+
    +

  1. Packages first: batch per channel; solver failures are treated as +soft (final presence check decides).

    2. +

  2. Scripts next: run native scripts only; a non-zero exit is a hard +failure.

    3. +

  3. Presence check: verify packages and non-meta scripts.

    4. +
+
+
param reqs:
+

Parsed requirements (from packs and profile extras).

+
+
type reqs:
+

list of ParsedReq

+
+
param scripts_root:
+

Directory containing relative scripts used by recipes.

+
+
type scripts_root:
+

path-like

+
+
param default_channel:
+

Default conda channel for batches. Defaults to "conda-forge".

+
+
type default_channel:
+

str, optional

+
+
returns:
+

0 on success, 1 on failure.

+
+
rtype:
+

int

+
+
+
+
+ +
+
+diffpy.cmi.installer.parse_requirement_line(line: str) → ParsedReq[source]
+

Parse a single requirement definition.

+
+

Supported forms

+
    +

  • Scripts: a line whose first token ends with .sh or .bat. +The script’s basename becomes ParsedReq.name.

    • +

  • Packages: an optional channel:: prefix followed by a valid +PEP 508 requirement string (e.g., "numpy>=1.24").

    • +
+
+
param line:
+

Raw line from a requirements file.

+
+
type line:
+

str

+
+
returns:
+

Structured representation of the requirement.

+
+
rtype:
+

ParsedReq

+
+
+
+
+ +
+
+diffpy.cmi.installer.presence_check(reqs: List[ParsedReq], *, check_meta: bool | None = True) → Tuple[bool, List[str]][source]
+

Check whether requirements appear satisfied.

+
+

Semantics

+
    +

  • Packages: mark missing when _is_installed() is False.

    • +

  • Scripts: use the basename as a pseudo-package name. +* If the basename starts with "_" (meta-scripts), count them as

    +
    +

    missing only when check_meta=True (profile checks). During +post-install verification check_meta=False so meta-scripts +are ignored (script exit code already enforced).

    +
    +
      +

    • Otherwise, treat like a package and require the basename to be present.

      • +
    +
    • +
+
+
param reqs:
+

Parsed requirements to check.

+
+
type reqs:
+

list of ParsedReq

+
+
param check_meta:
+

Whether meta-scripts should be considered missing. +Defaults to True.

+
+
type check_meta:
+

bool, optional

+
+
returns:
+

(ok, missing) where ok is True when all checks pass and +missing lists raw lines deemed missing.

+
+
rtype:
+

tuple of (bool, list of str)

+
+
+
+
+ +
+
+

diffpy.cmi.cli module

+
+
+diffpy.cmi.cli.main(argv: List[str] | None = None) → int[source]
+

Run the CMI CLI.

+
+
Parameters:
+

argv (list of str, optional) – Argument vector to parse. When None, defaults to sys.argv[1:].

+
+
Returns:
+

Process exit code (0 success, 1 failure, 2 usage error).

+
+
Return type:
+

int

+
+
+
+ +
+
+diffpy.cmi.cli.open_manual_and_exit() → None[source]
+

Open the manual in a web browser and exit.

+

Notes

+

This function terminates the process with SystemExit(0).

+
+ +
+
+

diffpy.cmi.profilesmanager module

+
+
+class diffpy.cmi.profilesmanager.Profile(name: str, packs: List[str], extras: List[str], source: Path)[source]
+

Bases: object

+

Container for a resolved profile.

+
+
Parameters:
+
    +

  • name (str) – Profile name (defaults to the YAML stem).

    • +

  • packs (list of str) – Pack basenames this profile depends on.

    • +

  • extras (list of str) – Extra requirement lines (scripts or packages).

    • +

  • source (path-like) – Absolute path to the YAML file that defined the profile.

    • +

  • Format (Profile)

    • +

  • --------------

    • +

  • structure:: (All profile .yaml files must have the following) –

    +
    packs:
      +

    • <pack_name>

      • +
    +
    +
    extras:
      +

    • <additional_package_name>

      • +
    +
    +
    +

    • +

  • profiles. (The file name is the profile identifier used for installing)

    • +

  • example. (See requirements/profiles/all.yml for an)

    • +
+
+
+
+
+extras: List[str]
+
+ +
+
+name: str
+
+ +
+
+packs: List[str]
+
+ +
+
+source: Path
+
+ +
+ +
+
+class diffpy.cmi.profilesmanager.ProfilesManager(packs_mgr: PacksManager | None = None)[source]
+

Bases: object

+

Discovery, loading, checking and installation for profiles.

+
+
+packs_mgr
+

The packs manager used for discovery and installation policy.

+
+
Type:
+

PacksManager, optional

+
+
+
+ +
+
+profiles_dir
+

Absolute path to the installed profiles directory. +Defaults to requirements/profiles under the installed package.

+
+
Type:
+

pathlib.Path

+
+
+
+ +
+
+available_profiles() → List[str][source]
+

Return available installed profiles by basename.

+
+
Returns:
+

Profile basenames available under profiles_dir.

+
+
Return type:
+

list of str

+
+
+
+ +
+
+check_profile(identifier: str | Path) → bool[source]
+

Return whether a profile appears installed on this system.

+
+
Parameters:
+

identifier (str or path-like) – Basename or absolute YAML path.

+
+
Returns:
+

True if all packages and non-meta scripts appear present.

+
+
Return type:
+

bool

+
+
+
+ +
+
+install(identifier: str | Path) → None[source]
+

Install a profile and verify presence.

+
+
Parameters:
+

identifier (str or path-like) – Basename or absolute YAML path.

+
+
+
+ +
+
+load(identifier: str | Path) → Profile[source]
+

Load a profile file into a Profile object.

+
+
Parameters:
+

identifier (str or path-like) – Basename or absolute YAML path.

+
+
Returns:
+

Loaded profile with metadata.

+
+
Return type:
+

Profile

+
+
+
+ +
+
+print_profiles() → None[source]
+

Print available and installed profiles.

+
+ +
+ +
+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/available-packs.html b/available-packs.html new file mode 100644 index 0000000..f1aa090 --- /dev/null +++ b/available-packs.html @@ -0,0 +1,200 @@ + + + + + + + + + Packs — diffpy.cmi 3.1.1 documentation + + + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

Packs

+

This page lists the dependencies required by each diffpy.cmi pack.

+
+

core

+

The core pack provides the essential building blocks for creating and running regression workflows in diffpy.cmi.

+

This pack was created by members of the Billinge Group and the DiffPy community.

+
    +

  • packaging

    • +

  • PyYAML

    • +

  • diffpy.utils

    • +

  • diffpy.srfit

    • +

  • diffpy.structure

    • +
+
+
+

pdf

+

The pdf pack is designed to handle pair distribution function (PDF) modeling and analysis.

+

This pack was created by members of the Billinge Group and the DiffPy community.

+
    +

  • diffpy.srreal

    • +

  • pyobjcryst

    • +
+
+
+

docs

+

The docs pack contains the dependencies required to build the documentation for diffpy.cmi.

+
    +

  • sphinx

    • +

  • sphinx_rtd_theme

    • +

  • sphinx-copybutton

    • +

  • doctr

    • +

  • m2r

    • +
+
+
+

plotting

+

The plotting pack provides tools for plotting and visualizing data.

+
    +

  • ipywidgets

    • +

  • matplotlib

    • +

  • ipympl

    • +

  • bg-mpl-stylesheets

    • +

  • py3dmol>=2.0.1

    • +
+
+
+

tests

+

The tests pack contains the dependencies required for testing diffpy.cmi.

+
    +

  • flake8

    • +

  • pytest

    • +

  • codecov

    • +

  • coverage

    • +

  • pytest-cov

    • +

  • pytest-env

    • +

  • pytest-mock

    • +

  • freezegun

    • +

  • DeepDiff

    • +
+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/available-profiles.html b/available-profiles.html new file mode 100644 index 0000000..fcc9431 --- /dev/null +++ b/available-profiles.html @@ -0,0 +1,152 @@ + + + + + + + + + Profiles — diffpy.cmi 3.1.1 documentation + + + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

Profiles

+

This page lists the packs and extra dependencies required by each diffpy.cmi profile.

+
+

pdf-plus

+

A comprehensive pair distribution function profile that includes plotting and Jupyter Notebook support.

+

This pack was created by members of the Billinge Group and the DiffPy community.

+

packs: core, pdf, plotting

+

extras: ipykernel

+
+
+

_tests

+

Testing and development tools for diffpy.cmi.

+

packs: core, pdf, tests

+

extras: _pytest.sh tar_url.txt, _pytest.bat tar_url.txt

+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/cli-commands.html b/cli-commands.html new file mode 100644 index 0000000..a1d93b0 --- /dev/null +++ b/cli-commands.html @@ -0,0 +1,222 @@ + + + + + + + + + CMI Command-Line Interface (CLI) — diffpy.cmi 3.1.1 documentation + + + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

CMI Command-Line Interface (CLI)

+

The cmi command provides access to diffpy.cmi. +It allows users to explore, install, and run packs, profiles, and example workflows.

+
+

Getting Help

+

The -h flag is available for all cmi commands and subcommands. +It’s highly recommended to use it wherever necessary.

+

To display help for the main CLI, type

+
cmi -h
+cmi --help
+
+
+

Display help for a specific subcommand with,

+
cmi <subcommand> -h
+
+
+

Open the full online manual in a web browser by typing,

+
cmi --manual
+
+
+
+
+

cmi info command

+

To print information about available and installed packs, profiles, and examples, type,

+
cmi info
+
+
+

To print information about packs, profiles, or examples, type

+
cmi info packs
+cmi info profiles
+cmi info examples
+
+
+
+
+

cmi install command

+

To install packs or profiles into your environment, type

+
cmi install <pack-name>
+cmi install <profile-name>
+
+
+

Installation of multiple packs or profiles is also supported, e.g.,

+
cmi install <pack-name> <profile-name>
+
+
+
+
+

cmi copy command

+

To view all examples available to copy, type

+
cmi info examples
+
+
+

To copy an example or list of examples to cwd, type

+
cmi copy <example-name>
+cmi copy <example-name1> <example-name2>
+
+
+

To copy all examples from a pack or list of packs to cwd, type

+
cmi copy <pack-name>
+cmi copy <pack-name1> <pack-name2>
+
+
+

To copy all examples to cwd, type

+
cmi copy all
+
+
+

To copy an example to a target directory, type

+
cmi copy <example-name> -t <target-directory>
+
+
+

To force overwrite a preexisting example directory, type

+
cmi copy <example-name> -f
+
+
+
+
+

cmi env command

+

To show basic information about your current conda environment, type

+
cmi env
+
+
+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/Makefile b/docs/Makefile deleted file mode 100644 index 8388832..0000000 --- a/docs/Makefile +++ /dev/null @@ -1,194 +0,0 @@ -# Makefile for Sphinx documentation -# - -# You can set these variables from the command line. -SPHINXOPTS = -SPHINXBUILD = sphinx-build -PAPER = -BUILDDIR = build -BASENAME = $(subst .,,$(subst $() $(),,diffpy.cmi)) - -# User-friendly check for sphinx-build -ifeq ($(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. 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L. Billinge -# (c) 2009 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. -# -######################################################################## -"""Example of fitting the Debye model to experimental Debye-Waller -factors. - -In this example, we build a fit recipe that uses an external function that can -simulate a atomic displacement parameters using the Debye model. This serves as -an example of how to utilize python functions in a fit and extend them with -SrFit without writing additional code. This example also demonstrates guide a -refinement with restraints. - -Instructions - -Run the example and then read the 'make_recipe' code to see how to use a python -function as a profile generator. - -Extensions - -- Don't hardcode the mass of lead in the fitting equation. Turn it into a - Parameter and refine it. There are two ways to do this. Try to figure out - both. -""" - -import numpy - -from diffpy.cmi.fit_tools import optimize_recipe, plot_results -from diffpy.srfit.fitbase import ( - FitContribution, - FitRecipe, - FitResults, - Profile, -) - -# The data -data = """\ -015.0 0.00334 0.00013 -050.0 0.00508 0.00022 -100.0 0.00830 0.00040 -150.0 0.01252 0.00071 -200.0 0.01792 0.00100 -250.0 0.02304 0.00120 -300.0 0.02737 0.00140 -350.0 0.03085 0.00160 -400.0 0.03484 0.00190 -450.0 0.03774 0.00220 -500.0 0.03946 0.00250 -""" - -###### -# Example Code - - -def make_recipe(): - """Make the recipe for the fit. - - The instructions for what we want to refine, and how to refine it - will be defined within a FitRecipe instance. The job of a FitRecipe - is to collect and associate all the data, the fitting equations, - fitting variables, constraints and restrations. We will demonstrate - each of these within the code. - - Data is held within a Profile object. The Profile is simply a - container that holds the data, and the theoretical profile once it - has been calculated. - - Data is associated with a fitting equation within a FitContribution. - The FitContribution defines the equation and parameters that will be - adjusted to fit the data. The fitting equation can be defined within - a function or optionally within the ProfileGenerator class. We won't - need the ProfileGenerator class in this example since the signature - of the fitting equation (the 'debye' function defined below) is so - simple. The FitContribution also defines the residual function to - optimize for the data/equation pair. This can be modified, but we - won't do that here. - """ - - # The Profile - # Create a Profile to hold the experimental and calculated signal. - profile = Profile() - - # Load data and add it to the profile. It is our responsibility to get our - # data into the profile. - xydy = numpy.array(data.split(), dtype=float).reshape(-1, 3) - x, y, dy = xydy.T - profile.setObservedProfile(x, y, dy) - - # The FitContribution - # The FitContribution associates the profile with the Debye function. - contribution = FitContribution("pb") - # Tell the contribution about the Profile. We will need to use the - # independent variable (the temperature) from the data to calculate the - # theoretical signal, so give it an informative name ('T') that we can use - # later. - contribution.setProfile(profile, xname="T") - - # We now need to create the fitting equation. We tell the FitContribution - # to use the 'debye' function defined below. The 'registerFunction' method - # will let us do this. Since we haven't told it otherwise, - # 'registerFunction' will extract the name of the function ('debye') and - # the names of the arguments ('T', 'm', 'thetaD'). These arguments will - # become Parameters of the FitContribution. Since we named the x-variable - # 'T' above, the 'T' in the 'debye' equation will refer to this x-variable - # whenever it is used. - contribution.registerFunction(debye) - - # Now we can create the fitting equation. We want to extend the 'debye' - # equation by adding a vertical offset. We could wrap 'debye' in a new - # function with an offset, and register that instead of 'debye', but what - # we do here is easier. - # - # When we set the fitting equation, we do not need to specify the - # Parameters to the 'debye' function since the FitContribution already - # knows what they are. If we choose to specify the arguments, we can make - # adjustments to their input values. We wish to have the thetaD value in - # the debye equation to be positive, so we specify the input as abs(thetaD) - # in the equation below. Furthermore, we know 'm', the mass of lead, so we - # can specify that as well. - contribution.setEquation("debye(T, 207.2, abs(thetaD)) + offset") - - # The FitRecipe - # The FitRecipe lets us define what we want to fit. It is where we can - # create variables, constraints and restraints. If we had multiple profiles - # to fit simultaneously, the contribution from each could be added to the - # recipe. - recipe = FitRecipe() - recipe.addContribution(contribution) - - # Specify which Parameters we want to refine. - - # Vary the offset - recipe.addVar(contribution.offset, 0) - # We also vary the Debye temperature. - recipe.addVar(contribution.thetaD, 100) - - # We would like to 'suggest' that the offset should remain positive. This - # is somethine that we know about the system that might help the refinement - # converge to a physically reasonable result. We will do this with a soft - # constraint, or restraint. Here we restrain the offset variable to between - # 0 and infinity. We tell the recipe that we want to scale the penalty for - # breaking the restraint by the point-average chi^2 value so that the - # restraint is roughly as significant as any other data point throughout - # the fit. - recipe.restrain(recipe.offset, lb=0, scaled=True) - - # We're done setting up the recipe. We can now do other things with it. - return recipe - - -def main(): - """The workflow of creating, running and inspecting a fit.""" - - # Create the recipe - recipe = make_recipe() - - # Refine using the optimizer of your choice - optimize_recipe(recipe) - - # Get the results. - res = FitResults(recipe) - - # Print the results - res.printResults() - - # Plot the results - x = recipe.pb.profile.x - yobs = recipe.pb.profile.y - ycalc = recipe.pb.profile.ycalc - - plot_results(x, yobs, ycalc) - - return - - -# Functions required for calculation of Debye curve. Feel free to skip these, -# as we treat them as if existing in some external library that we cannot -# modify. - - -def debye(T, m, thetaD): - """A wrapped version of 'adps' that can handle an array of - T-values.""" - y = numpy.array([adps(m, thetaD, x) for x in T]) - return y - - -def adps(m, thetaD, T): - """Calculates atomic displacement factors within the Debye model. - - = (3h^2/4 pi^2 m kB thetaD)(phi(thetaD/T)/(ThetaD/T) + 1/4) - - arguments: - m -- float -- mass of the ion in atomic mass units (e.g., C = 12) - thetaD -- float -- Debye Temperature - T -- float -- temperature. - - return: - Uiso -- float -- the thermal factor from the Debye recipe at temp T - """ - h = 6.6260755e-34 # Planck's constant. J.s of m^2.kg/s - kB = 1.3806503e-23 # Boltzmann's constant. J/K - amu = 1.66053886e-27 # Atomic mass unit. kg - - def __phi(x): - """Evaluates the phi integral needed in Debye calculation. - - phi(x) = (1/x) int_0^x xi/(exp(xi)-1) dxi - - arguments: - x -- float -- value of thetaD (Debye temperature)/T - - returns: - phi -- float -- value of the phi function - """ - - def __debyeKernel(xi): - """Function needed by debye calculators.""" - y = xi / (numpy.exp(xi) - 1) - return y - - import scipy.integrate - - int = scipy.integrate.quad(__debyeKernel, 0, x) - phi = (1 / x) * int[0] - - return phi - - m = m * amu - u2 = (3 * h**2 / (4 * numpy.pi**2 * m * kB * thetaD)) * ( - __phi(thetaD / T) / (thetaD / T) + 1.0 / 4.0 - ) - - return u2 * 1e20 - - -if __name__ == "__main__": - - main() - -# End of file diff --git a/docs/examples/core/debye-waller/debyemodelII.py b/docs/examples/core/debye-waller/debyemodelII.py deleted file mode 100644 index 875d8f7..0000000 --- a/docs/examples/core/debye-waller/debyemodelII.py +++ /dev/null @@ -1,163 +0,0 @@ -#!/usr/bin/env python -######################################################################## -# -# diffpy.srfit by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2009 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. -# -######################################################################## -"""Example of fitting the Debye recipe to experimental Debye-Waller -factors. - -This is an extension of example in debyemodel.py. The recipe we create will -simultaneously fit the low and high temperature parts of the experimental data -with the same Debye temperature, but different offsets. This example also -introduces constraints. - -Instructions - -Run the example and then read through the 'make_recipeII' code to learn about -multi-profile recipes. You will learn how to constrain related information -between the fit contributions. - -Extensions - -- Play with the fit ranges and see if you can improve the fit. -- The Debye temperature parameters from the two contributions can be - constrained without creating a new variable. Try to figure out how that is - done. -""" - -from debyemodel import make_recipe - -from diffpy.cmi.fit_tools import optimize_recipe -from diffpy.srfit.fitbase import FitRecipe, FitResults - -###### -# Example Code - - -def make_recipeII(): - """Make a recipe for fitting low and high temperature regions. - - We will fit the low and high temperature parts of Debye curve - simultaneously with the same Debye temperature, but different - offsets. - - We will make two FitRecipes using the make_recipe function from - debyemodel.py and extract the configured FitContribution from each. - We will use different fitting ranges for each FitContribution and - constrain the Debye temperature in each FitContribution to be the - same. - """ - - # We'll throw these away. We just want the FitContributions that are - # configured within the recipes. - m1 = make_recipe() - m2 = make_recipe() - # These are the FitContributions (we named them "pb" in the debyemodel - # example). - lowT = m1.pb - highT = m2.pb - # Let's rename the FitContributions to something more meaningful for this - # example. - lowT.name = "lowT" - highT.name = "highT" - - # Now create a fresh FitRecipe to work with and add to it the two - # FitContributions. - recipe = FitRecipe() - recipe.addContribution(lowT) - recipe.addContribution(highT) - - # Change the fit ranges of the Profiles embedded within the - # FitContributions. We want to fit one of the contributions at low - # temperature, and one at high. - lowT.profile.setCalculationRange(0, 150) - highT.profile.setCalculationRange(400, 500) - - # Vary the offset from each FitContribution separately, while keeping the - # Debye temperatures the same. We give each offset variable a different - # name in the recipe so it retains its identity. - recipe.addVar(recipe.lowT.offset, name="lowToffset") - recipe.addVar(recipe.highT.offset, name="highToffset") - # We create a new Variable and use the recipe's "constrain" method to - # associate the Debye temperature parameters with that variable. - recipe.newVar("thetaD", 100) - recipe.constrain(recipe.lowT.thetaD, "thetaD") - recipe.constrain(recipe.highT.thetaD, "thetaD") - return recipe - - -def plot_results(recipe): - """Display the results contained within a refined FitRecipe.""" - - # The variable values are returned in the order in which the variables were - # added to the FitRecipe. - lowToffset, highToffset, thetaD = recipe.getValues() - - # We want to extend the fitting range to its full extent so we can get a - # nice full plot. - recipe.lowT.profile.setCalculationRange(xmin="obs", xmax="obs") - recipe.highT.profile.setCalculationRange(xmin="obs", xmax="obs") - T = recipe.lowT.profile.x - U = recipe.lowT.profile.y - # We can use a FitContribution's 'evaluateEquation' method to evaluate - # expressions involving the Parameters and other aspects of the - # FitContribution. Here we evaluate the fitting equation, which is always - # accessed using the name "eq". We access it this way (rather than through - # the Profile's ycalc attribute) because we changed the calculation range - # above, and we therefore need to recalculate the profile. - lowU = recipe.lowT.evaluateEquation("eq") - highU = recipe.highT.evaluateEquation("eq") - - # Now we can plot this. - import pylab - - pylab.plot(T, U, "o", label="Pb $U_{iso}$ Data") - lbl1 = r"$T_d$=%3.1f K, lowToff=%1.5f $\AA^2$" % (abs(thetaD), lowToffset) - lbl2 = r"$T_d$=%3.1f K, highToff=%1.5f $\AA^2$" % ( - abs(thetaD), - highToffset, - ) - pylab.plot(T, lowU, label=lbl1) - pylab.plot(T, highU, label=lbl2) - pylab.xlabel("T (K)") - pylab.ylabel(r"$U_{iso} (\AA^2)$") - pylab.legend() - - pylab.show() - return - - -def main(): - - # Create the recipe - recipe = make_recipeII() - - # Refine using the optimizer of your choice - optimize_recipe(recipe) - - # Get the results in a FitResults object. - res = FitResults(recipe) - - # Print the results - res.printResults() - - # Plot the results - plot_results(recipe) - - return - - -if __name__ == "__main__": - - main() - -# End of file diff --git a/docs/examples/core/gaussianfit/gaussian.dat b/docs/examples/core/gaussianfit/gaussian.dat deleted file mode 100644 index 4397138..0000000 --- a/docs/examples/core/gaussianfit/gaussian.dat +++ /dev/null @@ -1,100 +0,0 @@ -0.000000000000000000e+00 0.000000000000000000e+00 1.58225087509e-2 -1.000000000000000056e-01 0.000000000000000000e+00 1.58225087509e-2 -2.000000000000000111e-01 0.000000000000000000e+00 1.58225087509e-2 -3.000000000000000444e-01 0.000000000000000000e+00 1.58225087509e-2 -4.000000000000000222e-01 0.000000000000000000e+00 1.58225087509e-2 -5.000000000000000000e-01 0.000000000000000000e+00 1.58225087509e-2 -6.000000000000000888e-01 0.000000000000000000e+00 1.58225087509e-2 -7.000000000000000666e-01 0.000000000000000000e+00 1.58225087509e-2 -8.000000000000000444e-01 0.000000000000000000e+00 1.58225087509e-2 -9.000000000000000222e-01 0.000000000000000000e+00 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-9.700000000000001066e+00 0.000000000000000000e+00 1.58225087509e-2 -9.800000000000000711e+00 0.000000000000000000e+00 1.58225087509e-2 -9.900000000000000355e+00 0.000000000000000000e+00 1.58225087509e-2 diff --git a/docs/examples/core/gaussianfit/gaussiangenerator.py b/docs/examples/core/gaussianfit/gaussiangenerator.py deleted file mode 100644 index 5c98f6d..0000000 --- a/docs/examples/core/gaussianfit/gaussiangenerator.py +++ /dev/null @@ -1,183 +0,0 @@ -#!/usr/bin/env python -######################################################################## -# -# diffpy.srfit by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2009 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. -# -######################################################################## -"""Example of using ProfileGenerators in FitContributions. - -This is an example of building a ProfileGenerator and using it in a -FitContribution in order to fit a Gaussian profile. The recipe creation is much -like in gaussianrecipe.py, except that it uses our custom GaussianGenerator -class. ProfileGenerators are usually used to organize profile calculators that -require more information than can be conveniently passed into a function call, -but can be used for simple calculations as well. The GaussianGenerator class -is an example of a ProfileGenerator that can be used by a FitContribution to -help generate a the profile. - -Instructions - -Run gaussianrecipe.py and this example. Note how the output is identical. Next -read through 'GaussianGenerator' class. This provides a simple example of how -to create a custom ProfileGenerator. Finally read the 'make_recipe' code to -see how the GaussianGenerator is used. Contrast this to the 'make_recipe' -section in gaussianrecipe.py. - -Extensions - -- Remove the amplitude from GaussianGenerator and instead use the 'setEquation' - method of the FitContribution to account for it. Note that the - GaussianGenerator will be accessible by its name, "g". -""" - -from pathlib import Path - -from numpy import exp - -from diffpy.srfit.fitbase import ( - FitContribution, - FitRecipe, - Profile, - ProfileGenerator, -) - -###### -# Example Code - - -class GaussianGenerator(ProfileGenerator): - """A class for calculating a Gaussian profile. - - Generating a Gaussian is not difficult, as was shown in - gaussianrecipe.py. Here we create a class that encapsulates this - functionality. Placing this class in a python module would make it - possible to import it and reuse it, thereby saving future code - writing and debugging. - - The purpose of a ProfileGenerator is to 1) provide a function that - generates a profile signal 2) organize the Parameters required for - the calculation - - Thus, this class overloads the __init__ method to create the - necessary Parameters for the calculation, and the __call__ method to - generate the signal. - """ - - def __init__(self, name): - """Define the generator. - - Note that a ProfileGenerator needs a name passed in the initializer. - This makes it so the generator can be referenced by name when it is - part of a FitContribution. - - Here we create the Parameters for the calculation. - - A -- The amplitude - x0 -- The center - sigma -- The width - """ - # This initializes various parts of the generator - ProfileGenerator.__init__(self, name) - - # Here we create new Parameters using the '_newParameter' method of - # ProfileGenerator. The signature is - # _newParameter(name, value). - # See the API for full details. - self._newParameter("A", 1.0) - self._newParameter("x0", 0.0) - self._newParameter("sigma", 1.0) - return - - def __call__(self, x): - """Calculate the profile. - - Here we calculate the Gaussian profile given the independent - variable, x. We will define it as we did in gaussianrecipe.py. - """ - # First we must get the values of the Parameters. Since we used - # _newParameter to create them, the Parameters are accessible as - # attributes by name. - A = self.A.value - x0 = self.x0.value - sigma = self.sigma.value - - # Now we can use them. Note that we imported exp from numpy at the top - # of the module. - y = A * exp(-0.5 * (x - x0) ** 2 / sigma**2) - - # Now return the value. - return y - - -# End class GaussianGenerator - - -def make_recipe(): - """Create a recipe that uses the GaussianGenerator. - - This will create a FitContribution that uses the GaussianGenerator, - associate this with a Profile, and use this to define a FitRecipe. - """ - - # The Profile - # Create a Profile to hold the experimental and calculated signal. - profile = Profile() - - # Load data and add it to the profile. This uses the loadtxt function from - # numpy. - gaussian_data = str(Path(__file__).parent / "gaussian.dat") - profile.loadtxt(gaussian_data) - - # The ProfileGenerator - # Create a GaussianGenerator named "g". This will be the name we use to - # refer to the generator from within the FitContribution equation. - generator = GaussianGenerator("g") - - # The FitContribution - # Create a FitContribution that will associate the Profile with the - # GaussianGenerator. The GaussianGenerator will be accessible as an - # attribute of the FitContribution by its name ("g"). Note that this will - # set the fitting equation to "g", which calls the GaussianGenerator. - contribution = FitContribution("g1") - contribution.addProfileGenerator(generator) - contribution.setProfile(profile) - - # The FitRecipe - # Now we create the FitRecipe and add the FitContribution. - recipe = FitRecipe() - recipe.addContribution(contribution) - - # Specify which Parameters we want to vary in the fit. This will add - # Variables to the FitRecipe that directly modify the Parameters of the - # FitContribution. - # - # We create a variable for each Parameter of the GaussianGenerator. Note - # that the Parameters belong to the GaussianGenerator, not the - # FitContribution as in gaussianrecipe.py. We initialize parameters as in - # gaussianrecipe.py so we can expect the same output. - recipe.addVar(generator.A, 1) - recipe.addVar(generator.x0, 5) - recipe.addVar(generator.sigma, name="sig") - recipe.sig.value = 1 - - # Give the recipe away so it can be used! - return recipe - - -if __name__ == "__main__": - - # We can use main from gaussianrecipe.py, since this doesn't care if we use - # a ProfileGenerator or not. - from gaussianrecipe import main - - main() - -# End of file diff --git a/docs/examples/core/gaussianfit/gaussianrecipe.py b/docs/examples/core/gaussianfit/gaussianrecipe.py deleted file mode 100644 index 9634a92..0000000 --- a/docs/examples/core/gaussianfit/gaussianrecipe.py +++ /dev/null @@ -1,216 +0,0 @@ -#!/usr/bin/env python -######################################################################## -# -# diffpy.srfit by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2009 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. -# -######################################################################## -"""Example of fitting a Gaussian to simulated data. - -This is an example of building a fit recipe that can be driven by an optimizer -to fit a Gaussian profile to simulated data. The purpose of this example is -familiarize the developer with the objects involved in defining a SrFit -refinement recipe. - -Instructions - -If you have not yet run the example, run it and inspect the output. The example -script is driven by the 'main' method defined below. Take a look at that method -to get an understanding of how a fit recipe can be used once created. After -that, read the 'make_recipe' code to see what goes into a fit recipe. After -that, read the 'optimize_recipe' code to see how the refinement is executed. -Finally, read the 'plot_results' code to see how to extracts the refined -profile and plot it. - -Extensions - -After reading through the code, try to perform the following tasks. The process -will leave you with a much better understanding of how SrFit works. - -- Play around with setting the values of the Variables and Parameters. What - happens to the associated Parameter when you change a variable value? What - happens to the variable when you change the Parameter value? -- Modify the fitting equation by adding a constant. See if that improves the - fit. -- Create a FitRecipe to fit the Lorentzian profile in the data/lorentzian.dat - file. -""" - - -from pathlib import Path - -from diffpy.srfit.fitbase import ( - FitContribution, - FitRecipe, - FitResults, - Profile, -) - -###### -# Example Code - - -def main(): - """The workflow of creating, running and inspecting a fit.""" - - # Start by creating the recipe. The recipe describes the data to be fit, - # the profile generator used to simulate the data and the variables that - # will be tuned by the optimizer. - recipe = make_recipe() - - # Refine using the optimizer of your choice. - optimize_recipe(recipe) - - # Get the results in a FitResults object. The FitResults object stores the - # current state of the recipe, and uses it to calculate useful statistics - # about the fit. - res = FitResults(recipe) - - # Print the results. - res.printResults() - - # Plot the results. - plot_results(recipe) - - return - - -def make_recipe(): - """Make a FitRecipe for fitting a Gaussian curve to data. - - The instructions for what we want to refine, and how to refine it - will be defined within a FitRecipe instance. The job of a FitRecipe - is to collect and associate all the data, the fitting equations, - fitting variables, constraints and restraints. The configured recipe - provides a 'residual' function and the initial variable values that - an optimizer can use to refine the variables to minimize the - disagreement between the calculated profile and the data. - - Once we define the FitRecipe, we can send it an optimizer to be - optimized. See the 'optimize_recipe' function. - """ - - # The Profile - # Create a Profile to hold the experimental and calculated signal. - profile = Profile() - - # Load data and add it to the profile. This uses the loadtxt function from - # numpy. - gaussian_data = str(Path(__file__).parent / "gaussian.dat") - profile.loadtxt(gaussian_data) - - # The FitContribution - # The FitContribution associates the Profile with a fitting equation. The - # FitContribution also stores the parameters of the fitting equation. We - # give our FitContribution then name "g1". We will be able to access the - # FitContribution by that name within the FitRecipe. - contribution = FitContribution("g1") - # Tell the FitContribution about the Profile. The FitContribution will give - # us access to the data held within the Profile. Here, we can tell it what - # name we want to use for the independent variable. We tell it to use the - # name "x". - contribution.setProfile(profile, xname="x") - - # Now we need to create a fitting equation. We do that by writing out the - # equation as a string. The FitContribution will turn this into a callable - # function internally. In the process, it extracts all the parameters from - # the equation (A, x, x0, sigma) and turns them into Parameter objects - # internally. These objects can be accessed as attributes of the - # contribution by name. Since we told the contribution that our - # independent variable is named "x", this value will be substituted into - # the fitting equation whenever it is called. - contribution.setEquation("A * exp(-0.5*(x-x0)**2/sigma**2)") - - # To demonstrate how these parameters are used, we will give "A" an initial - # value. Note that Parameters are not numbers, but are containers for - # numbers. To get or modify the value of a parameter, use its 'value' - # attribute. Parameters also have a 'name' attribute. - contribution.A.value = 1.0 - - # The FitRecipe - # The FitRecipe lets us define what we want to fit. It is where we can - # create variables, constraints and restraints. - recipe = FitRecipe() - - # Here we tell the FitRecipe to use our FitContribution. When the FitRecipe - # calculates its residual function, it will call on the FitContribution to - # do part of the work. - recipe.addContribution(contribution) - - # Specify which Parameters we want to vary in the fit. This will add - # Variables to the FitRecipe that directly modify the Parameters of the - # FitContribution. - # - # Here we create a Variable for the 'A' Parameter from our fit equation. - # The resulting Variable will be named 'A' as well, but it will be accessed - # via the FitRecipe. - recipe.addVar(contribution.A) - # Here we create the Variable for 'x0' and give it an initial value of 5. - recipe.addVar(contribution.x0, 5) - # Here we create a Variable named 'sig', which is tied to the 'sigma' - # Parameter of our FitContribution. We give it an initial value through the - # FitRecipe instance. - recipe.addVar(contribution.sigma, name="sig") - recipe.sig.value = 1 - - return recipe - - -def optimize_recipe(recipe): - """Optimize the recipe created above using scipy. - - The FitRecipe we created in make_recipe has a 'residual' method that - we can be minimized using a scipy optimizer. The details are - described in the source. - """ - - # We're going to use the least-squares (Levenberg-Marquardt) optimizer from - # scipy. We simply have to give it the function to minimize - # (recipe.residual) and the starting values of the Variables - # (recipe.getValues()). - from scipy.optimize.minpack import leastsq - - print("Fit using scipy's LM optimizer") - leastsq(recipe.residual, recipe.getValues()) - - return - - -def plot_results(recipe): - """Plot the results contained within a refined FitRecipe.""" - - # We can access the data and fit profile through the Profile we created - # above. We get to it through our FitContribution, which we named "g1". - # - # The independent variable. This is always under the "x" attribute. - x = recipe.g1.profile.x - # The observed profile that we loaded earlier, the "y" attribute. - y = recipe.g1.profile.y - # The calculated profile, the "ycalc" attribute. - ycalc = recipe.g1.profile.ycalc - - # This stuff is specific to pylab from the matplotlib distribution. - import pylab - - pylab.plot(x, y, "b.", label="observed Gaussian") - pylab.plot(x, ycalc, "g-", label="calculated Gaussian") - pylab.legend() - pylab.xlabel("x") - pylab.ylabel("y") - - pylab.show() - return - - -if __name__ == "__main__": - - main() - -# End of file diff --git a/docs/examples/core/gaussianfit/interface.py b/docs/examples/core/gaussianfit/interface.py deleted file mode 100644 index d00fcef..0000000 --- a/docs/examples/core/gaussianfit/interface.py +++ /dev/null @@ -1,84 +0,0 @@ -#!/usr/bin/env python -######################################################################## -# -# diffpy.srfit by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2009 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. -# -######################################################################## -"""Example of fitting a Gaussian to simulated data. - -This is like gaussianrecipe.py, but it uses a shorthand interface -defined in the diffpy.srfit.interface.interface.py module. -""" -from pathlib import Path - -from diffpy.srfit.fitbase import ( - FitContribution, - FitRecipe, - FitResults, - Profile, -) - -###### -# Example Code - - -def main(): - - p = Profile() - data = str(Path(__file__).parent / "gaussian.dat") - p.loadtxt(data) - - # FitContribution operations - # "<<" - Inject a parameter value - c = FitContribution("g1") - c.setProfile(p) - c.setEquation("A * exp(-0.5*(x-x0)**2/sigma**2)") - c.A << 0.5 - c.x0 << 5 - c.sigma << 1 - - # FitRecipe operations - # "|=" - Union of necessary components. - # "+=" - Add Parameter or create a new one. Each tuple is a set of - # arguments for either setVar or addVar. - # "*=" - Constrain a parameter. Think of "*" as a push-pin holding one - # parameter's value to that of another. - # "%=" - Restrain a parameter or equation. Think of "%" as a rope - # loosely tying parameters to a value. - r = FitRecipe() - r |= c - r += (c.A, 0.5), (c.x0, 5), ("sig", 1) - r *= c.sigma, "sig" - r %= c.A, 0.5, 0.5 - - from diffpy.cmi.fit_tools import optimize_recipe - - optimize_recipe(r) - - res = FitResults(r) - # Print the results. - res.printResults() - # Plot the results. - from diffpy.cmi.fit_tools import plot_results - - x = r.g1.profile.x - y = r.g1.profile.y - ycalc = r.g1.profile.ycalc - - plot_results(x, y, ycalc) - - return - - -if __name__ == "__main__": - main() - -# End of file diff --git a/docs/examples/core/gaussianfit/simplerecipe.py b/docs/examples/core/gaussianfit/simplerecipe.py deleted file mode 100644 index 311ae8c..0000000 --- a/docs/examples/core/gaussianfit/simplerecipe.py +++ /dev/null @@ -1,66 +0,0 @@ -#!/usr/bin/env python -######################################################################## -# -# diffpy.srfit by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2009 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. -# -######################################################################## -"""Example of simplified fitting. - -This is like gaussianrecipe.py, but it uses the SimpleRecipe, which -integrates the FitContribution and Profile objects for simple recipe -creation. -""" - -from pathlib import Path - -from diffpy.srfit.fitbase import SimpleRecipe - -###### -# Example Code - - -def main(): - """Set up a simple recipe in a few lines.""" - - # The SimpleRecipe class is a type of FitRecipe. It provides attribute-like - # access to variables and a residual function that can be minimized. - recipe = SimpleRecipe() - - # Load text from file. - data = str(Path(__file__).parent / "gaussian.dat") - recipe.loadtxt(data) - - # Set the equation. The variable "x" is taken from the data that was just - # loaded. The other variables, "A", "x0" and "sigma" are turned into - # attributes with an initial value of 0. - recipe.setEquation("A * exp(-0.5*(x-x0)**2/sigma**2)") - - # We can give them other values here. - recipe.A = 1 - recipe.x0 = 5 - recipe.sigma = 1 - - # We explicitly optimize the residual method of the SimpleRecipe - from scipy.optimize import leastsq - - leastsq(recipe.residual, recipe.values) - - # Print the results - recipe.printResults() - - return - - -if __name__ == "__main__": - - main() - -# End of file diff --git a/docs/examples/core/gaussianfit/threedoublepeaks.dat b/docs/examples/core/gaussianfit/threedoublepeaks.dat deleted file mode 100644 index b812ef4..0000000 --- a/docs/examples/core/gaussianfit/threedoublepeaks.dat +++ /dev/null @@ -1,4000 +0,0 @@ -0.000000000000000000e+00 8.120000000000000000e+02 -1.000000000000000021e-02 7.590000000000000000e+02 -2.000000000000000042e-02 7.990000000000000000e+02 -2.999999999999999889e-02 8.640000000000000000e+02 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b/docs/examples/core/gaussianfit/threedoublepeaks.py deleted file mode 100644 index c5a4fd3..0000000 --- a/docs/examples/core/gaussianfit/threedoublepeaks.py +++ /dev/null @@ -1,195 +0,0 @@ -#!/usr/bin/env python3 -"""Robust rewrite of the three-double-peaks example. - -Fixes: - - ensures profile.y/profile.dy are set - - safe peakloc (clip arcsin argument) - - avoid fragile sigma-from-grid-spacing - - small stable delta() implementation - - no accidental recipe.fix("mu") -""" - -from pathlib import Path - -import numpy as np - -from diffpy.cmi.fit_tools import optimize_recipe, plot_results -from diffpy.srfit.fitbase import ( - FitContribution, - FitRecipe, - FitResults, - Profile, -) - - -def make_recipe(): - """Make a FitRecipe for fitting three double-gaussian curves to - data. - - Robust version with safe defaults for dy, safe peak location - constraint, and stable delta/gaussian handling. - """ - - # Profile - load data and ensure y/dy are set - profile = Profile() - data = str(Path(__file__).parent / "threedoublepeaks.dat") - - # loadtxt returns (x, y, dy) if file contains 3 columns, else dy is None - x, y, dy = profile.loadtxt(data) - - # simulate and set error values - scale = np.max(np.abs(y)) - sigma = max(1e-8, 0.05 * scale) # 5% relative default - profile.dy = np.ones_like(y) * sigma - - # FitContribution - contribution = FitContribution("peaks") - contribution.setProfile(profile, xname="t") - - pi = np.pi - exp = np.exp - - # define a gaussian function for peak shape - def gaussian(t, mu, sig): - sig = np.maximum(sig, 1e-12) - return ( - 1.0 - / np.sqrt(2.0 * pi * sig**2) - * exp(-0.5 * ((t - mu) / sig) ** 2) - ) - - contribution.registerFunction(gaussian, name="peakshape") - - # define a delta function (small width gaussian) for peak position - def delta(t, mu): - # Use grid spacing if available but ensure non-zero - spacing = np.mean(np.diff(t)) - eps = max(1e-6, spacing * 0.1) - return gaussian(t, mu, eps) - - contribution.registerFunction(delta) - - # background string function: 6th degree polynomial - bkgdstr = "b0 + b1*t + b2*t**2 + b3*t**3 + b4*t**4 + b5*t**5 + b6*t**6" - contribution.registerStringFunction(bkgdstr, "bkgd") - - # Define equation: three double-peaks with fixed amplitude ratio 0.23 - contribution.setEquation( - "A1 * ( convolve( delta(t, mu11), peakshape(t, c, sig11) ) " - " + 0.23*convolve( delta(t, mu12), peakshape(t, c, sig12) ) ) + " - "A2 * ( convolve( delta(t, mu21), peakshape(t, c, sig21) ) " - " + 0.23*convolve( delta(t, mu22), peakshape(t, c, sig22) ) ) + " - "A3 * ( convolve( delta(t, mu31), peakshape(t, c, sig31) ) " - " + 0.23*convolve( delta(t, mu32), peakshape(t, c, sig32) ) ) + " - "bkgd" - ) - - # set center c near middle of x - contribution.c.value = x[len(x) // 2] - - # Build recipe - recipe = FitRecipe() - recipe.addContribution(contribution) - - # amplitudes - recipe.addVar(contribution.A1, 100) - recipe.addVar(contribution.A2, 100) - recipe.addVar(contribution.A3, 100) - - # primary peak positions - recipe.addVar(contribution.mu11, 13.0) - recipe.addVar(contribution.mu21, 24.0) - recipe.addVar(contribution.mu31, 33.0) - - # Safe peak location constraint using arcsin with clipping - l1 = 1.012 - l2 = 1.0 - - def peakloc(mu): - """Compute secondary peak location from primary peak - location.""" - # Convert to radians, compute, clip, convert back to degrees - mu_rad = np.deg2rad(mu) - arg = l2 * np.sin(mu_rad) / l1 - arg = np.clip(arg, -1.0, 1.0) - out_rad = np.arcsin(arg) - return np.rad2deg(out_rad) - - recipe.registerFunction(peakloc) - recipe.constrain(contribution.mu12, "peakloc(mu11)") - recipe.constrain(contribution.mu22, "peakloc(mu21)") - recipe.constrain(contribution.mu32, "peakloc(mu31)") - - # Peak widths: use sig0 and dsig with a safer functional form (positive) - recipe.newVar("sig0", 0.1) # base width in same units as t - recipe.newVar("dsig", 0.001) # small quadratic broadening coefficient - - def sig(sig0, dsig, mu): - """Compute sigma from base sig0, broadening dsig, and peak - position mu.""" - # Use positive-definite formula: sig0 * (1 + dsig * mu**2) - out = sig0 * (1.0 + dsig * mu**2) - # enforce a minimum width - return np.maximum(out, 1e-6) - - recipe.registerFunction(sig) - # Constrain the component sigmas - recipe.constrain(contribution.sig11, "sig(sig0, dsig, mu11)") - recipe.constrain( - contribution.sig12, - "sig(sig0, dsig, mu12)", - ns={"mu12": contribution.mu12}, - ) - recipe.constrain(contribution.sig21, "sig(sig0, dsig, mu21)") - recipe.constrain( - contribution.sig22, - "sig(sig0, dsig, mu22)", - ns={"mu22": contribution.mu22}, - ) - recipe.constrain(contribution.sig31, "sig(sig0, dsig, mu31)") - recipe.constrain( - contribution.sig32, - "sig(sig0, dsig, mu32)", - ns={"mu32": contribution.mu32}, - ) - - # background variables - for i in range(7): - # addVar(param, startvalue, tag='bkgd') keeps them grouped for steering - p = getattr(contribution, f"b{i}") - recipe.addVar(p, 0.0, tag="bkgd") - - # Initialize sig0/dsig sensible values - recipe.sig0.value = 0.1 - recipe.dsig.value = 0.001 - - return recipe - - -def steerFit(recipe): - """Simple steering sequence (similar to your original).""" - # Start by fitting only background - recipe.fix("all") - recipe.free("bkgd") # all background coeffs - optimize_recipe(recipe) - - # then free everything except initial peak positions (if wanted) - recipe.free("all") - # if you prefer to hold initial peak positions for one step: - recipe.fix("mu11", "mu21", "mu31") - optimize_recipe(recipe) - - # finally free all and finish - recipe.free("all") - optimize_recipe(recipe) - - -if __name__ == "__main__": - recipe = make_recipe() - steerFit(recipe) - res = FitResults(recipe) - res.printResults() - x = recipe.peaks.profile.x - yobs = recipe.peaks.profile.y - ycalc = recipe.peaks.profile.ycalc - plot_results(x, yobs, ycalc, difference_offset=-700) diff --git a/docs/examples/core/intensityfit/C60.gr 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1.432969491214770485e+01 -1.990000000000001634e+01 2.230000000000000000e+02 1.432044840694234900e+01 -1.995000000000001705e+01 1.990000000000000000e+02 1.431134898665632882e+01 diff --git a/docs/examples/core/intensityfit/npintensity.py b/docs/examples/core/intensityfit/npintensity.py deleted file mode 100644 index 464f56f..0000000 --- a/docs/examples/core/intensityfit/npintensity.py +++ /dev/null @@ -1,533 +0,0 @@ -#!/usr/bin/env python -######################################################################## -# -# diffpy.srfit by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2009 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. -# -######################################################################## -"""Example of using ProfileGenerators in FitContributions. - -This is an example of building a ProfileGenerator and using it in a -FitContribution in order to fit theoretical intensity data. ProfileGenerators -are used to organize profile calculators that require more information than can -be conveniently passed into a function call. The IntensityGenerator class is -an example of a ProfileGenerator that can be used by a FitContribution to help -generate a the profile. - -Instructions - -Run the example and note the last line of the output. It will be described in -the code. Then read through 'IntensityGenerator' class. This will motivate the -need for the ProfileGenerator class. Next read the 'make_recipe' code. This -will demonstrate how to use the generator, the structure container needed by -the generator and introduce new operations that can be used in a registered -equation. - -Extensions - -- The IntensityGenerator class uses the 'addParameterSet' method to associate - the structure adapter (DiffpyStructureParSet) with the generator. Most SrFit - classes have an 'addParameterSet' class and can store ParameterSet objects. - Grab the phase object from the IntensityGenerator and try to add it to other - objects used in the fit recipe. Create variables from the moved Parameters - rather than from the 'phase' that lives in the IntensityGenerator and see if - everything still refines. -""" - - -from pathlib import Path - -import numpy - -from diffpy.cmi.fit_tools import optimize_recipe -from diffpy.srfit.fitbase import ( - FitContribution, - FitRecipe, - FitResults, - Profile, - ProfileGenerator, -) -from diffpy.srfit.structure.diffpyparset import DiffpyStructureParSet - -###### -# Example Code - - -class IntensityGenerator(ProfileGenerator): - """A class for calculating intensity using the Debye equation. - - Calculating intensity from a structure is difficult in general. This - class takes a diffpy.structure.Structure instance and from that - generates a theoretical intensity signal. Unlike the example in - gaussianrecipe.py, the intensity generator is not simple. It must - take a structure object and some Parameters, and from that generate - a signal. At the same time, the structure itself (the lattice, atom - positions, thermal parameters, etc.) needs to be refinable. Thus we - define this ProfileGenerator to help us interface which exposes the - Parameters required by the calculation and provides a way for a - FitContribution to perform that calculation. - - The purpose of a ProfileGenerator is to 1) provide a function that - generates a profile signal 2) organize the Parameters required for - the calculation - - This generator wraps the 'iofq' function defined below. Knowledge of - this function is not required for this example. - """ - - def __init__(self, name): - """Define our generator. - - In this example we will keep count of how many times the - calculation gets performed. The 'count' attribute will be used - to store the count. - """ - ProfileGenerator.__init__(self, name) - # Count the calls - self.count = 0 - return - - def setStructure(self, strufile): - """Set the structure used in the calculation. - - strufile -- The name of a structure file. A - diffpy.structure.Structure object will be created from - the file, and that object will be passed to the 'iofq' - function whenever it is called. - - This will create the refinement Parameters using the - DiffpyStructureParSet adapter from diffpy.srfit.structure.diffpyparset. - DiffpyStructureParSet is a ParameterSet object that organizes and gives - attribute access to Parameters and ParameterSets adapted from a diffpy - Structure object. The Parameters embedded in the DiffpyStructureParSet - are proxies for attributes of the diffpy.structure.Structure object - that is needed by the 'iofq' function. The Parameters will be - accessible by name under the 'phase' attribute of this generator, and - are organized hierarchically: - - phase - - lattice (retrieved with 'getLattice') - - a - - b - - c - - alpha - - beta - - gamma - - scatterers (retrieved with 'getScatterers') - - atom1 (the name depends on the element) - - x - - y - - z - - occ - - U11 - - U22 - - U33 - - U12 - - U13 - - U23 - - Uiso - - etc. - - The diffpy.structure.Structure instance is held within the - DiffpyStructureParSet as the 'stru' attribute. - """ - # Load the structure from file - from diffpy.structure import Structure - - stru = Structure() - stru.read(strufile) - - # Create a ParameterSet designed to interface with - # diffpy.structure.Structure objects that organizes the Parameter - # hierarchy. Note that the DiffpyStructureParSet holds a handle to the - # loaded structure that we use in the __call__ method below. - # - # We pass the diffpy.structure.Structure instance, and give the - # DiffpyStructureParSet the name "phase". - parset = DiffpyStructureParSet("phase", stru) - - # Put this ParameterSet in the ProfileGenerator. - self.addParameterSet(parset) - - return - - def __call__(self, q): - """Calculate the intensity. - - This ProfileGenerator will be used in a FitContribution that - will be optimized to fit some data. By the time this function - is evaluated, the diffpy.structure.Structure instance has been - updated by the optimizer via the DiffpyStructureParSet defined - in setStructure. Thus, we need only call iofq with the internal - structure object. - """ - self.count += 1 - print("iofq called", self.count) - return iofq(self.phase.stru, q) - - -# End class IntensityGenerator - - -def make_recipe(strufile, datname): - """Create a recipe that uses the IntensityGenerator. - - This will create a FitContribution that uses the IntensityGenerator, - associate this with a Profile, and use this to define a FitRecipe. - """ - - # The Profile - # Create a Profile. This will hold the experimental and calculated signal. - profile = Profile() - - # Load data and add it to the profile - x, y, u = profile.loadtxt(datname) - - # The ProfileGenerator - # Create an IntensityGenerator named "I". This will be the name we use to - # refer to the generator from within the FitContribution equation. We also - # need to load the model structure we're using. - generator = IntensityGenerator("I") - generator.setStructure(strufile) - - # The FitContribution - # Create a FitContribution, that will associate the Profile with the - # ProfileGenerator. The ProfileGenerator will be accessible as an - # attribute of the FitContribution by its name ("I"). We also want to tell - # the FitContribution to name the x-variable of the profile "q", so we can - # use it in equations with this name. - contribution = FitContribution("bucky") - contribution.addProfileGenerator(generator) - contribution.setProfile(profile, xname="q") - - # Now we're ready to define the fitting equation for the FitContribution. - # We need to modify the intensity calculation, and we'll do that from - # within the fitting equation for the sake of instruction. We want to - # modify the calculation in three ways. We want to scale it, add a - # polynomial background, and broaden the peaks. - # - # There is added benefit for defining these operations outside of the - # IntensityGenerator. By combining the different parts of the calculation - # within the fitting equation, the time-consuming iofq calculation is only - # performed when a structural Parameter is changed. If only non-structural - # parameters are changed, such as the background and broadening Parameters, - # then then previously computed iofq value will be used to compute the - # contribution equation. The benefit in this is very apparent when - # refining the recipe with the LM optimizer, which only changes two - # variables at a time most of the time. Note in the refinement output how - # many times the residual is calculated, versus how many times iofq is - # called when using the optimize_recipe function. - - # We will define the background as a string. - - bkgdstr = "b0 + b1*q + b2*q**2 + b3*q**3 + b4*q**4 + b5*q**5 + b6*q**6 +\ - b7*q**7 + b8*q**8 + b9*q**9" - - # This creates a callable equation named "bkgd" within the FitContribution, - # and turns the polynomial coefficients into Parameters. - contribution.registerStringFunction(bkgdstr, "bkgd") - - # We will create the broadening function that we need by creating a python - # function and registering it with the FitContribution. - pi = numpy.pi - exp = numpy.exp - - def gaussian(q, q0, width): - return ( - 1 - / (2 * pi * width**2) ** 0.5 - * exp(-0.5 * ((q - q0) / width) ** 2) - ) - - # This registers the python function and extracts the name and creates - # Parameters from the arguments. - contribution.registerFunction(gaussian) - - # Center the Gaussian so it is not truncated. - contribution.q0.value = x[len(x) // 2] - - # Now we can incorporate the scale and bkgd into our calculation. We also - # convolve the signal with the Gaussian to broaden it. Recall that we don't - # need to supply arguments to the registered functions unless we want to - # make changes to their input values. - contribution.setEquation("scale * convolve(I, gaussian) + bkgd") - - # Make the FitRecipe and add the FitContribution. - recipe = FitRecipe() - recipe.addContribution(contribution) - - # Specify which parameters we want to refine. - recipe.addVar(contribution.b0, 0) - recipe.addVar(contribution.b1, 0) - recipe.addVar(contribution.b2, 0) - recipe.addVar(contribution.b3, 0) - recipe.addVar(contribution.b4, 0) - recipe.addVar(contribution.b5, 0) - recipe.addVar(contribution.b6, 0) - recipe.addVar(contribution.b7, 0) - recipe.addVar(contribution.b8, 0) - recipe.addVar(contribution.b9, 0) - - # We also want to adjust the scale and the convolution width - recipe.addVar(contribution.scale, 1) - recipe.addVar(contribution.width, 0.1) - - # We can also refine structural parameters. Here we extract the - # DiffpyStructureParSet from the intensity generator and use the parameters - # like we would any others. - phase = generator.phase - - # We want to allow for isotropic expansion, so we'll constrain the lattice - # parameters to the same value (the lattice is cubic). Note that we - # constrain to the "a" Parameter directly. In previous examples, we - # constrained to a Variable by name. This has the same effect. - lattice = phase.getLattice() - a = lattice.a - recipe.addVar(a) - recipe.constrain(lattice.b, a) - recipe.constrain(lattice.c, a) - # We want to refine the thermal parameters as well. We will add a new - # Variable that we call "Uiso" and constrain the atomic Uiso values to - # this. Note that we don't give Uiso an initial value. The initial value - # will be inferred from the following constraints. - Uiso = recipe.newVar("Uiso") - for atom in phase.getScatterers(): - recipe.constrain(atom.Uiso, Uiso) - - # Give the recipe away so it can be used! - return recipe - - -def main(): - - # Make the data and the recipe - strufile = str((Path(__file__).parent / "C60.stru").resolve()) - q = numpy.arange(1, 20, 0.05) - iq_path = str((Path(__file__).parent / "C60.iq").resolve()) - makeData(strufile, q, iq_path, 1.0, 100.68, 0.005, 0.13, 2) - - # Make the recipe - recipe = make_recipe(strufile, iq_path) - - # Optimize - optimize_recipe(recipe) - - # Generate and print the FitResults - res = FitResults(recipe) - # We want to see how much speed-up we get from bringing the scale and - # background outside of the intensity generator. Get the number of calls - # to the residual function from the FitRecipe, and the number of calls to - # 'iofq' from the IntensityGenerator. - rescount = recipe.fithooks[0].count - calcount = recipe.bucky.I.count - footer = "iofq called %i%% of the time" % int(100.0 * calcount / rescount) - res.printResults(footer=footer) - - # Plot! - plot_results(recipe) - - return - - -def plot_results(recipe): - """Plot the results contained within a refined FitRecipe.""" - - # All this should be pretty familiar by now. - q = recipe.bucky.profile.x - - Imeas = recipe.bucky.profile.y - Icalc = recipe.bucky.profile.ycalc - bkgd = recipe.bucky.evaluateEquation("bkgd") - diff = Imeas - Icalc - - import pylab - - pylab.plot(q, Imeas, "ob", label="I(Q) Data") - pylab.plot(q, Icalc, "r-", label="I(Q) Fit") - pylab.plot(q, diff, "g-", label="I(Q) diff") - pylab.plot(q, bkgd, "c-", label="Bkgd. Fit") - pylab.xlabel(r"$Q (\AA^{-1})$") - pylab.ylabel("Intensity (arb. units)") - pylab.legend(loc=1) - - pylab.show() - return - - -def iofq(S, q): - """Calculate I(Q) (X-ray) using the Debye Equation. - - I(Q) = 2 sum(i,j) f_i(Q) f_j(Q) sinc(rij Q) exp(-0.5 ssij Q**2) - (The exponential term is the Debye-Waller factor.) - - S -- A diffpy.structure.Structure instance. It is assumed that the - structure is that of an isolated scatterer. Periodic boundary - conditions are not applied. - q -- The q-points to calculate over. - - This uses cctbx for the calculation of the f_i if it is available, - otherwise f_i = 1. - """ - # The functions we need - sinc = numpy.sinc - exp = numpy.exp - pi = numpy.pi - - # The brute-force calculation is very slow. Thus we optimize a little bit. - - # The precision of distance measurements - deltad = 1e-6 - dmult = int(1 / deltad) - deltau = deltad**2 - umult = int(1 / deltau) - - pairdict = {} - elcount = {} - n = len(S) - for i in range(n): - - # count the number of each element - eli = S[i].element - m = elcount.get(eli, 0) - elcount[eli] = m + 1 - - for j in range(i + 1, n): - - elj = S[j].element - - # Get the pair - els = [eli, elj] - els.sort() - - # Get the distance to the desired precision - d = S.distance(i, j) - D = int(d * dmult) - - # Get the DW factor to the same precision - ss = S[i].Uisoequiv + S[j].Uisoequiv - SS = int(ss * umult) - - # Record the multiplicity of this pair - key = (els[0], els[1], D, SS) - mult = pairdict.get(key, 0) - pairdict[key] = mult + 1 - - # Now we can calculate IofQ from the pair dictionary. Making the dictionary - # first reduces the amount of calls to sinc and exp we have to make. - - # First we must cache the scattering factors - fdict = {} - for el in elcount: - fdict[el] = getXScatteringFactor(el, q) - - # Now we can compute I(Q) for the i != j pairs - y = 0 - x = q * deltad / pi - for key, mult in pairdict.items(): - eli = key[0] - elj = key[1] - fi = fdict[eli] - fj = fdict[elj] - D = key[2] - SS = key[3] - - # Note that numpy's sinc(x) = sin(x*pi)/(x*pi) - y += fi * fj * mult * sinc(x * D) * exp(-0.5 * SS * deltau * q**2) - - # We must multiply by 2 since we only counted j > i pairs. - y *= 2 - - # Now we must add in the i == j pairs. - for el, f in fdict.items(): - y += f**2 * elcount[el] - - # And that's it! - - return y - - -def getXScatteringFactor(el, q): - """Get the x-ray scattering factor for an element over the q range. - - If cctbx is not available, f(q) = 1 is used. - """ - try: - import cctbx.eltbx.xray_scattering as xray - - wk1995 = xray.wk1995(el) - g = wk1995.fetch() - # at_stol - at sin(theta)/lambda = Q/(4*pi) - f = numpy.asarray(map(g.at_stol, q / (4 * numpy.pi))) - return f - except ImportError: - return 1 - - -def makeData(strufile, q, datname, scale, a, Uiso, sig, bkgc, nl=1): - """Make some fake data and save it to file. - - Make some data to fit. This uses iofq to calculate an intensity curve, and - adds to it a background, broadens the peaks, and noise. - - strufile-- A filename holding the sample structure - q -- The q-range to calculate over. - datname -- The name of the file we're saving to. - scale -- The scale factor - a -- The lattice constant to use - Uiso -- The thermal factor for all atoms - sig -- The broadening factor - bkgc -- A parameter that gives minor control of the background. - nl -- Noise level (0, inf), default 1, larger -> less noise. - """ - - from diffpy.structure import Structure - - S = Structure() - S.read(strufile) - - # Set the lattice parameters - S.lattice.setLatPar(a, a, a) - - # Set a DW factor - for a in S: - a.Uisoequiv = Uiso - y = iofq(S, q) - - # We want to broaden the peaks as well. This simulates instrument effects. - q0 = q[len(q) // 2] - g = numpy.exp(-0.5 * ((q - q0) / sig) ** 2) - y = numpy.convolve(y, g, mode="same") / sum(g) - - # Add a polynomial background. - bkgd = (q + bkgc) ** 2 * (1.5 * max(q) - q) ** 5 - bkgd *= 0.2 * max(y) / max(bkgd) - - y += bkgd - - # Multiply by a scale factor - y *= scale - - # Calculate the uncertainty - u = (y / nl) ** 0.5 - - # And apply the noise - if nl > 0: - y = numpy.random.poisson(y * nl) / nl - - # Now save it - numpy.savetxt(datname, numpy.transpose([q, y, u])) - return - - -if __name__ == "__main__": - - main() - -# End of file diff --git a/docs/examples/core/intensityfit/npintensityII.py b/docs/examples/core/intensityfit/npintensityII.py deleted file mode 100644 index 32508c2..0000000 --- a/docs/examples/core/intensityfit/npintensityII.py +++ /dev/null @@ -1,283 +0,0 @@ -#!/usr/bin/env python -######################################################################## -# -# diffpy.srfit by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2009 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. -# -######################################################################## -"""Example of extracting information from multiple data sets -simultaneously. - -This example builds on npintensitygenerator.py, and uses IntensityGenerator -from that example to build a recipe that simultaneously refines two data sets -generated from the same structure. - -Instructions - -Run the example and then read through the 'make_recipe' code. You will see how -to refine a single structure to two data sets. - -Extensions - -- In 'make_recipe' the fit contributions are identically configured except for - the profile. Factor out that configuration code and apply it in the - 'make_recipe' method. This will reduce the amount of code required to get the - job done, make it clearer what is being done and therefore reduce potential - mistakes in the code. This encapsulation of configuration workflow is the - first step towards writing a user interface. -""" -from pathlib import Path - -import numpy -from npintensity import IntensityGenerator, makeData - -from diffpy.cmi.fit_tools import optimize_recipe -from diffpy.srfit.fitbase import ( - FitContribution, - FitRecipe, - FitResults, - Profile, -) - -###### -# Example Code - - -def make_recipe(strufile, datname1, datname2): - """Create a recipe that uses the IntensityGenerator. - - We will create two FitContributions that use the IntensityGenerator - from npintensitygenerator.py and associate each of these with a - Profile, and use this to define a FitRecipe. - - Both simulated data sets come from the same structure. We're going - to make two FitContributions that are identical, except for the - profile that is held in each. We're going to assure that the - structures are identical by using the same DiffpyStructureParSet - (which is generated by the IntensityGenerator when we load the - structure) in both generators. - """ - - # The Profiles - # Create two Profiles for the two FitContributions. - profile1 = Profile() - profile2 = Profile() - - # Load data into the Profiles - profile1.loadtxt(datname1) - x, y, u = profile2.loadtxt(datname2) - - # The ProfileGenerators - # Create two IntensityGenerators named "I". There will not be a name - # conflict, since the name is only meaningful within the FitContribution - # that holds the ProfileGenerator. Load the structure into one and make - # sure that the second ProfileGenerator is using the same - # DiffyStructureParSet. This will assure that both ProfileGenerators are - # using the exact same Parameters, and underlying Structure object in the - # calculation of the profile. - generator1 = IntensityGenerator("I") - generator1.setStructure(strufile) - generator2 = IntensityGenerator("I") - generator2.addParameterSet(generator1.phase) - - # The FitContributions - # Create the FitContributions. - contribution1 = FitContribution("bucky1") - contribution1.addProfileGenerator(generator1) - contribution1.setProfile(profile1, xname="q") - contribution2 = FitContribution("bucky2") - contribution2.addProfileGenerator(generator2) - contribution2.setProfile(profile2, xname="q") - - # Now we're ready to define the fitting equation for each FitContribution. - # The functions registered below will be independent, even though they take - # the same form and use the same Parameter names. By default, Parameters - # in different contributions are different Parameters even if they have the - # same names. FitContributions are isolated namespaces than only share - # information if you tell them to by using addParameter or addParameterSet. - bkgdstr = "b0 + b1*q + b2*q**2 + b3*q**3 + b4*q**4 + b5*q**5 + b6*q**6 +\ - b7*q**7 +b8*q**8 + b9*q**9" - - contribution1.registerStringFunction(bkgdstr, "bkgd") - contribution2.registerStringFunction(bkgdstr, "bkgd") - - # We will create the broadening function by registering a python function. - pi = numpy.pi - exp = numpy.exp - - def gaussian(q, q0, width): - return ( - 1 - / (2 * pi * width**2) ** 0.5 - * exp(-0.5 * ((q - q0) / width) ** 2) - ) - - contribution1.registerFunction(gaussian) - contribution2.registerFunction(gaussian) - # Center the gaussian - contribution1.q0.value = x[len(x) // 2] - contribution2.q0.value = x[len(x) // 2] - - # Now we can incorporate the scale and bkgd into our calculation. We also - # convolve the signal with the gaussian to broaden it. - contribution1.setEquation("scale * convolve(I, gaussian) + bkgd") - contribution2.setEquation("scale * convolve(I, gaussian) + bkgd") - - # Make a FitRecipe and associate the FitContributions. - recipe = FitRecipe() - recipe.addContribution(contribution1) - recipe.addContribution(contribution2) - - # Specify which Parameters we want to refine. We want to refine the - # background that we just defined in the FitContributions. We have to do - # this separately for each FitContribution. We tag the variables so it is - # easy to retrieve the background variables. - recipe.addVar(contribution1.b0, 0, name="b1_0", tag="bcoeffs1") - recipe.addVar(contribution1.b1, 0, name="b1_1", tag="bcoeffs1") - recipe.addVar(contribution1.b2, 0, name="b1_2", tag="bcoeffs1") - recipe.addVar(contribution1.b3, 0, name="b1_3", tag="bcoeffs1") - recipe.addVar(contribution1.b4, 0, name="b1_4", tag="bcoeffs1") - recipe.addVar(contribution1.b5, 0, name="b1_5", tag="bcoeffs1") - recipe.addVar(contribution1.b6, 0, name="b1_6", tag="bcoeffs1") - recipe.addVar(contribution1.b7, 0, name="b1_7", tag="bcoeffs1") - recipe.addVar(contribution1.b8, 0, name="b1_8", tag="bcoeffs1") - recipe.addVar(contribution1.b9, 0, name="b1_9", tag="bcoeffs1") - recipe.addVar(contribution2.b0, 0, name="b2_0", tag="bcoeffs2") - recipe.addVar(contribution2.b1, 0, name="b2_1", tag="bcoeffs2") - recipe.addVar(contribution2.b2, 0, name="b2_2", tag="bcoeffs2") - recipe.addVar(contribution2.b3, 0, name="b2_3", tag="bcoeffs2") - recipe.addVar(contribution2.b4, 0, name="b2_4", tag="bcoeffs2") - recipe.addVar(contribution2.b5, 0, name="b2_5", tag="bcoeffs2") - recipe.addVar(contribution2.b6, 0, name="b2_6", tag="bcoeffs2") - recipe.addVar(contribution2.b7, 0, name="b2_7", tag="bcoeffs2") - recipe.addVar(contribution2.b8, 0, name="b2_8", tag="bcoeffs2") - recipe.addVar(contribution2.b9, 0, name="b2_9", tag="bcoeffs2") - - # We also want to adjust the scale and the convolution width - recipe.addVar(contribution1.scale, 1, name="scale1") - recipe.addVar(contribution1.width, 0.1, name="width1") - recipe.addVar(contribution2.scale, 1, name="scale2") - recipe.addVar(contribution2.width, 0.1, name="width2") - - # We can also refine structural parameters. We only have to do this once, - # since each generator holds the same DiffpyStructureParSet. - phase = generator1.phase - lattice = phase.getLattice() - a = recipe.addVar(lattice.a) - # We want to allow for isotropic expansion, so we'll make constraints for - # that. - recipe.constrain(lattice.b, a) - recipe.constrain(lattice.c, a) - # We want to refine the thermal parameters as well. We will add a new - # variable that we call "Uiso" and constrain the atomic Uiso values to - # this. Note that we don't give Uiso an initial value. The initial value - # will be inferred from the subsequent constraints. - Uiso = recipe.newVar("Uiso") - for atom in phase.getScatterers(): - recipe.constrain(atom.Uiso, Uiso) - - # Give the recipe away so it can be used! - return recipe - - -def plot_results(recipe): - """Plot the results contained within a refined FitRecipe.""" - - # plotting song and dance - q = recipe.bucky1.profile.x - - # Plot this for fun. - I1 = recipe.bucky1.profile.y - Icalc1 = recipe.bucky1.profile.ycalc - bkgd1 = recipe.bucky1.evaluateEquation("bkgd") - diff1 = I1 - Icalc1 - I2 = recipe.bucky2.profile.y - Icalc2 = recipe.bucky2.profile.ycalc - bkgd2 = recipe.bucky2.evaluateEquation("bkgd") - diff2 = I2 - Icalc2 - offset = 1.2 * max(I2) * numpy.ones_like(I2) - I1 += offset - Icalc1 += offset - bkgd1 += offset - diff1 += offset - - import pylab - - pylab.subplot(2, 1, 1) - pylab.plot(q, I1, "bo", label="I1(Q) Data") - pylab.plot(q, Icalc1, "r-", label="I1(Q) Fit") - pylab.plot(q, diff1, "g-", label="I1(Q) diff") - pylab.plot(q, bkgd1, "c-", label="Bkgd1 Fit") - pylab.legend(loc=1) - - pylab.subplot(2, 1, 2) - pylab.plot(q, I2, "bo", label="I2(Q) Data") - pylab.plot(q, Icalc2, "r-", label="I2(Q) Fit") - pylab.plot(q, diff2, "g-", label="I2(Q) diff") - pylab.plot(q, bkgd2, "c-", label="Bkgd2 Fit") - pylab.xlabel(r"$Q (\AA^{-1})$") - pylab.ylabel("Intensity (arb. units)") - pylab.legend(loc=1) - - pylab.show() - return - - -def main(): - - # Make two different data sets, each from the same structure, but with - # different scale, noise, broadening and background. - strufile = str((Path(__file__).parent / "C60.stru").resolve()) - q = numpy.arange(1, 20, 0.05) - iq1_path = str((Path(__file__).parent / "C60_1.iq").resolve()) - iq2_path = str((Path(__file__).parent / "C60_2.iq").resolve()) - q = numpy.arange(1, 20, 0.05) - makeData(strufile, q, iq1_path, 8.1, 101.68, 0.008, 0.12, 2, 0.01) - makeData(strufile, q, iq2_path, 3.2, 101.68, 0.02, 0.003, 0, 1) - - # Make the recipe - recipe = make_recipe(strufile, iq1_path, iq2_path) - - # Optimize - # Since the backgrounds have a large effect on the profile, we will refine - # them first, but do so separately. - # To refine the background from the first contribution, we will fix - # all other parameters and give the second contribution no weight in the - # fit. - recipe.fix("all") - recipe.free("bcoeffs1") - recipe.setWeight(recipe.bucky2, 0) - optimize_recipe(recipe) - # Now do the same for the second background - recipe.fix("all") - recipe.free("bcoeffs1") - recipe.setWeight(recipe.bucky2, 1) - recipe.setWeight(recipe.bucky1, 0) - optimize_recipe(recipe) - # Now refine everything with the structure parameters included - recipe.free("all") - recipe.setWeight(recipe.bucky1, 1) - optimize_recipe(recipe) - - # Generate and print the FitResults - res = FitResults(recipe) - res.printResults() - - # Plot! - plot_results(recipe) - - return - - -if __name__ == "__main__": - - main() - -# End of file diff --git a/docs/examples/core/linefit/03-SrFit-demo-constraints-restraints.ipynb b/docs/examples/core/linefit/03-SrFit-demo-constraints-restraints.ipynb deleted file mode 100644 index ba0b178..0000000 --- a/docs/examples/core/linefit/03-SrFit-demo-constraints-restraints.ipynb +++ /dev/null @@ -1,521 +0,0 @@ -{ - "cells": [ - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "# SrFit example for a simple linear fit to a noisy data." - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Simulate linear data with some random Gaussian noise and plot the generated \"observed\" data (xobs, yobs)." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "%matplotlib inline\n", - "from matplotlib.pyplot import plot, title\n", - "\n", - "import numpy as np\n", - "xobs = np.arange(-10, 10.1)\n", - "dyobs = 0.3 * np.ones_like(xobs)\n", - "yobs = 0.5 * xobs + 3 + dyobs * np.random.randn(xobs.size)\n", - "plot(xobs, yobs, 'x')\n", - "title('y = 0.5*x + 3 generated with a normal noise at sigma=0.3');" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "We are going to define a line fitting regression using SrFit.\n", - "At first we create a SrFit Profile object that holds the observed data." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "from diffpy.srfit.fitbase import Profile\n", - "linedata = Profile()\n", - "linedata.setObservedProfile(xobs, yobs, dyobs)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "The second step is to create a FitContribution object, which associates observed profile with a mathematical model for the dependent variable." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "from diffpy.srfit.fitbase import FitContribution\n", - "linefit = FitContribution('linefit')\n", - "linefit.setProfile(linedata)\n", - "linefit.setEquation(\"A * x + B\")" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - " SrFit objects can be examined by calling their **show()** function. SrFit\n", - " parses the model equation and finds two parameters A, B at independent\n", - " variable x. The values of parameters A, B are at this stage undefined.\n" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "linefit.show()" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "We can set A and B to some specific values and calculate model\n", - "observations. The x and y attributes of the FitContribution are \n", - "the observed values, which may be re-sampled or truncated to a shorter \n", - "fitting range." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "linefit.A\n", - "linefit.A = 3\n", - "linefit.B = 5\n", - "print(linefit.A, linefit.A.value)\n", - "print(linefit.B, linefit.B.value)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "`linefit.evaluate()` returns the modeled values and `linefit.residual()`,\n", - "the difference between observed and modeled data scaled by estimated\n", - "standard deviations." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "print(\"linefit.evaluate() =\", linefit.evaluate())\n", - "print(\"linefit.residual() =\", linefit.residual())\n", - "plot(xobs, yobs, 'x', linedata.x, linefit.evaluate(), '-')\n", - "title('Line simulated at A=3, B=5')" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - " We want to find the optimum model parameters that fit the simulated curve\n", - " to the observations. This is done by associating FitContribution with\n", - " a FitRecipe object. FitRecipe can manage multiple fit contributions and\n", - " optimize all models to fit their respective profiles." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "from diffpy.srfit.fitbase import FitRecipe\n", - "rec = FitRecipe()" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "The `clearFitHooks()` function suppresses printout of iteration numbers. The `addContribution()` function includes the specified FitContribution in the FitRecipe, which acts as a top-level manager of all associated fits. " - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "rec.clearFitHooks()\n", - "rec.addContribution(linefit)\n", - "rec.show()" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - " FitContributions may have many parameters. We need to tell the recipe\n", - " which of them should be controlled and potentially optimized in a fit." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "rec.addVar(rec.linefit.A)\n", - "rec.addVar(rec.linefit.B)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - " The call of the addVar function also created two attributes A and B for the rec object,\n", - " which link to the A and B parameters of the linefit contribution.\n" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "print(\"rec.A =\", rec.A)\n", - "print(\"rec.A.value =\", rec.A.value)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - " The names of the declared variables are stored in the `rec.names` attribute\n", - " and the corresponding values in `rec.values`." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "print(\"rec.values =\", rec.values)\n", - "print(\"rec.names =\", rec.names)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - " Finally the recipe objects provides a residual() function to calculate\n", - " the difference between the observed and simulated values. The residual\n", - " function can accept a list of new variable values in the same order as\n", - " rec.names." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "print(\"rec.residual() =\", rec.residual())\n", - "print(\"rec.residual([2, 4]) =\", rec.residual([2, 4]))" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "The FitRecipe.residual function can be directly used with the scipy\n", - "leastsq function for minimizing a sum of squares." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "from scipy.optimize import leastsq\n", - "leastsq(rec.residual, rec.values)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - " Recipe variables and the linked line-function parameters are set to the\n", - " new optimized values." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "print(rec.names, \"-->\", rec.values)\n", - "linefit.show()" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - " The calculated function is available in the `ycalc` attribute of the profile.\n", - " It can be also accessed from the `linefit` contribution attribute of the\n", - " recipe as `rec.linefit.profile.ycalc`." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "plot(linedata.x, linedata.y, 'x', linedata.x, linedata.ycalc, '-')\n", - "title('Line fit using the leastsq least-squares optimizer');" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "The `FitRecipe.scalarResidual()` function returns the sum of squares and can\n", - "be used with a minimizer that requires a scalar function:" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "from scipy.optimize import fmin\n", - "fmin(rec.scalarResidual, [1, 1])\n", - "print(rec.names, \"-->\", rec.values)\n", - "plot(linedata.x, linedata.y, 'x', linedata.x, linedata.ycalc, '-')\n", - "title('Line fit using the fmin scalar optimizer');" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "For a converged fit recipe, the details of the fit can be extracted\n", - " with the FitResults class." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "from diffpy.srfit.fitbase import FitResults\n", - "res = FitResults(rec)\n", - "print(res)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Variables defined in the recipe can be fixed to a constant value." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "rec.fix(B=0)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "The fixed variables can be checked using the \"fixednames\" and\n", - " \"fixedvalues\" attributes of a recipe." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "print(\"free:\", rec.names, \"-->\", rec.names)\n", - "print(\"fixed:\", rec.fixednames, \"-->\", rec.fixedvalues)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "The fit can be rerun with a constant variable B." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "leastsq(rec.residual, rec.values)\n", - "print(FitResults(rec))\n", - "plot(linedata.x, linedata.y, 'x', linedata.x, linedata.ycalc, '-')\n", - "title('Line fit for variable B fixed to B=0');" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Fixed variables may be released with the `free()` function.\n", - " Calling it as `free(\"all\")` releases all fixed variables." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "rec.free('all')" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Variables may be constrained to a result of an expression." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "rec.constrain(rec.A, \"2 * B\")" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Perform linear fit where the slope value must be two times the offset." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "leastsq(rec.residual, rec.values)\n", - "print(FitResults(rec))\n", - "plot(linedata.x, linedata.y, 'x', linedata.x, linedata.ycalc, '-')\n", - "title('Line fit for variable A constrained to A = 2*B');" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Constraint expressions can be removed by calling the unconstrain function." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "rec.unconstrain(rec.A)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - " Variables may be restrained to a specific range. Here \"ub\" is the upper\n", - " boundary and \"sig\" acts as a standard deviation for ((x - ub)/sig)**2\n", - " penalty function." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "arst = rec.restrain(rec.A, ub=0.2, sig=0.001)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Perform fit with the line slope restrained to a maximum value of 0.2:" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "leastsq(rec.residual, rec.values)\n", - "print(FitResults(rec))\n", - "plot(linedata.x, linedata.y, 'x', linedata.x, linedata.ycalc, '-')\n", - "title('Line fit with A restrained to an upper bound of 0.2');" - ] - } - ], - "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": 1 -} diff --git a/docs/examples/core/linefit/SrFit-demo-constraints-restraints.py b/docs/examples/core/linefit/SrFit-demo-constraints-restraints.py deleted file mode 100644 index 4e4a651..0000000 --- a/docs/examples/core/linefit/SrFit-demo-constraints-restraints.py +++ /dev/null @@ -1,140 +0,0 @@ -import matplotlib.pyplot as plt -import numpy as np -from matplotlib.pyplot import plot, title -from scipy.optimize import fmin, leastsq - -from diffpy.srfit.fitbase import ( - FitContribution, - FitRecipe, - FitResults, - Profile, -) - - -def main(): - # ---------------------------------------------------------------------- - # Generate synthetic noisy data: y = 0.5 * x + 3 + noise - # ---------------------------------------------------------------------- - xobs = np.arange(-10, 10.1) - dyobs = 0.3 * np.ones_like(xobs) - yobs = 0.5 * xobs + 3 + dyobs * np.random.randn(xobs.size) - - plot(xobs, yobs, "x") - title("y = 0.5*x + 3 with Gaussian noise (σ=0.3)") - plt.show() - # ---------------------------------------------------------------------- - # Create a Profile object to hold the data - # ---------------------------------------------------------------------- - linedata = Profile() - linedata.setObservedProfile(xobs, yobs, dyobs) - - # ---------------------------------------------------------------------- - # Define a FitContribution: linear model A*x + B - # ---------------------------------------------------------------------- - linefit = FitContribution("linefit") - linefit.setProfile(linedata) - linefit.setEquation("A * x + B") - - linefit.show() - - # Assign initial guesses for parameters - linefit.A = 3 - linefit.B = 5 - print("Initial A:", linefit.A, "value:", linefit.A.value) - print("Initial B:", linefit.B, "value:", linefit.B.value) - - # Evaluate model with initial parameters - print("linefit.evaluate() =", linefit.evaluate()) - print("linefit.residual() =", linefit.residual()) - - plot(xobs, yobs, "x", linedata.x, linefit.evaluate(), "-") - title("Line simulated at A=3, B=5") - plt.show() - - # ---------------------------------------------------------------------- - # Create a FitRecipe to manage fitting - # ---------------------------------------------------------------------- - rec = FitRecipe() - rec.clearFitHooks() - rec.addContribution(linefit) - rec.show() - - # Add variables to be refined - rec.addVar(rec.linefit.A) - rec.addVar(rec.linefit.B) - - print("rec.A =", rec.A) - print("rec.A.value =", rec.A.value) - print("rec.values =", rec.values) - print("rec.names =", rec.names) - print("rec.residual() =", rec.residual()) - print("rec.residual([2, 4]) =", rec.residual([2, 4])) - - # ---------------------------------------------------------------------- - # Fit using least squares optimizer - # ---------------------------------------------------------------------- - leastsq(rec.residual, rec.values) - print("After leastsq:", rec.names, "-->", rec.values) - linefit.show() - - plot(linedata.x, linedata.y, "x", linedata.x, linedata.ycalc, "-") - title("Line fit using leastsq optimizer") - plt.show() - - # ---------------------------------------------------------------------- - # Fit using scalar optimizer (fmin) - # ---------------------------------------------------------------------- - fmin(rec.scalarResidual, [1, 1]) - print("After fmin:", rec.names, "-->", rec.values) - - plot(linedata.x, linedata.y, "x", linedata.x, linedata.ycalc, "-") - title("Line fit using fmin optimizer") - plt.show() - - # Display fit results - res = FitResults(rec) - print(res) - - # ---------------------------------------------------------------------- - # Example: Fixing a parameter - # ---------------------------------------------------------------------- - rec.fix(B=0) - print("Free:", rec.names, "-->", rec.values) - print("Fixed:", rec.fixednames, "-->", rec.fixedvalues) - - leastsq(rec.residual, rec.values) - print("Fit with B fixed to 0:", FitResults(rec)) - - plot(linedata.x, linedata.y, "x", linedata.x, linedata.ycalc, "-") - title("Line fit with B fixed at 0") - plt.show() - - rec.free("all") - - # ---------------------------------------------------------------------- - # Example: Adding a constraint (A = 2*B) - # ---------------------------------------------------------------------- - rec.constrain(rec.A, "2 * B") - leastsq(rec.residual, rec.values) - print("Fit with A constrained to 2*B:", FitResults(rec)) - - plot(linedata.x, linedata.y, "x", linedata.x, linedata.ycalc, "-") - title("Line fit with constraint A=2*B") - plt.show() - - rec.unconstrain(rec.A) - - # ---------------------------------------------------------------------- - # Example: Adding a restraint (A close to <= 0.2 with penalty) - # ---------------------------------------------------------------------- - rec.restrain(rec.A, ub=0.2, sig=0.001) - leastsq(rec.residual, rec.values) - print("Fit with A restrained to ub=0.2:", FitResults(rec)) - - plot(linedata.x, linedata.y, "x", linedata.x, linedata.ycalc, "-") - title("Line fit with restraint on A (ub=0.2)") - plt.show() - - -if __name__ == "__main__": - main() diff --git a/docs/examples/core/readme/README b/docs/examples/core/readme/README deleted file mode 100644 index d1ccafa..0000000 --- a/docs/examples/core/readme/README +++ /dev/null @@ -1,63 +0,0 @@ -## Purpose - -These example scripts are intended to help users get acquainted with the -SrFit programming interface. - -A secondary purpose of these tutorials is to generate interest in SrFit. By -reading through the examples we hope that you are inspired to think of exciting -new ways to get the most out of your scientific data. If you think SrFit can -help you with that, please feel free to contact us through the DiffPy website. - -http://www.diffpy.org - -## Overview - -Three things are required for optimization: a function that generates a -quantity to be minimized, variables that can be used to manipulate that -function and an algorithm that can drive the function output to a smaller value -by steering the variables. For scientific purposes, the quantity to be -minimized is the disagreement between a measured profile and a theoretical -profile. The scientific understanding of the system under consideration partly -determines the suitability of the theoretical profile generator and the -scientific relevance of the variables used to drive it. - -The purpose of SrFit is to give users the means to combine known information -about a system of interest in order to extract scientifically relevant -quantities, and thus understanding from it. Various experimental procedures and -theoretical calculations may be needed to gain the desired understanding of the -system. SrFit helps users combine these views of the system in a coherent and -consistent manner. - -To achieve this purpose, SrFit provides: - -1. a function to be optimized (the residual) given one or more measured - profiles, one or more profile generators and variables to be steered by an - optimizer. -2. constraints and restraints that encapsulate known information about the - system. -3. a clearly defined programming interface that developers can use to add their - own profile generators, thereby enabling the combination of more views of a - system. -4. an equation building interface that allows users to tweak profile generators - when scientific understanding of a system is more advanced than the existing - software. - -The examples described below will go into detail about each of these points. - -## Examples - -The following examples can be copied using diffpy.cmi command-line interface. -Additionally, the are contained in the _docs/examples/_ directory of the -SrFit source distribution. They can be downloaded from -http://dev.danse.us/packages/srfit_examples-alpha9.zip - -For each example, start by running the example by typing in the command line :: - - python example.py - -where _example.py_ represents the example file. The output will show on screen -and a plot window will display. Once you've studied the output and plot, close -the plot window and open the example file. In the file there will be a -description of what the script is doing and the purpose of the example. By -reading through the example, you will be introduced to the SrFit programming -interface. diff --git a/docs/examples/pdf/ch03NiModelling/data/Ni.cif b/docs/examples/pdf/ch03NiModelling/data/Ni.cif deleted file mode 100644 index cfaa968..0000000 --- a/docs/examples/pdf/ch03NiModelling/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/ch03NiModelling/data/Ni.gr b/docs/examples/pdf/ch03NiModelling/data/Ni.gr deleted file mode 100644 index a1565fc..0000000 --- a/docs/examples/pdf/ch03NiModelling/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 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-59.1 0.00246299 -59.11 0.00319307 -59.12 0.00393423 -59.13 0.00464653 -59.14 0.00529064 -59.15 0.00583022 -59.16 0.00623406 -59.17 0.00646265 -59.18 0.00651421 -59.19 0.00638594 -59.2 0.00608435 -59.21 0.00562563 -59.22 0.00503472 -59.23 0.00434378 -59.24 0.0035903 -59.25 0.00281507 -59.26 0.00206444 -59.27 0.0013779 -59.28 0.000788639 -59.29 0.000322745 -59.3 -2.44405e-06 -59.31 -0.000179424 -59.32 -0.000211004 -59.33 -0.000110135 -59.34 0.000103043 -59.35 0.000397421 -59.36 0.000729136 -59.37 0.00105861 -59.38 0.00134634 -59.39 0.00155572 -59.4 0.00165579 -59.41 0.0016236 -59.42 0.00144627 -59.43 0.00111661 -59.44 0.000647397 -59.45 7.15311e-05 -59.46 -0.000574374 -59.47 -0.00124455 -59.48 -0.00188653 -59.49 -0.00244413 -59.5 -0.00286082 -59.51 -0.00308327 -59.52 -0.00304864 -59.53 -0.00272418 -59.54 -0.00209829 -59.55 -0.00116689 -59.56 5.70446e-05 -59.57 0.00154314 -59.58 0.00324422 -59.59 0.00509785 -59.6 0.00702889 -59.61 0.00894541 -59.62 0.010749 -59.63 0.0123496 -59.64 0.0136619 -59.65 0.0146101 -59.66 0.0151323 -59.67 0.0151841 -59.68 0.0147417 -59.69 0.0138035 -59.7 0.0123527 -59.71 0.0104826 -59.72 0.00826526 -59.73 0.00578911 -59.74 0.00315676 -59.75 0.000480073 -59.76 -0.00212502 -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/ch03NiModelling/data/Pt.cif b/docs/examples/pdf/ch03NiModelling/data/Pt.cif deleted file mode 100644 index 481fa5d..0000000 --- a/docs/examples/pdf/ch03NiModelling/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/ch03NiModelling/exercises/diffpy-cmi/fitBulkNi.ipynb b/docs/examples/pdf/ch03NiModelling/exercises/diffpy-cmi/fitBulkNi.ipynb deleted file mode 100644 index ccee65e..0000000 --- a/docs/examples/pdf/ch03NiModelling/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/ch03NiModelling/exercises/diffpy-cmi/fitNPPt.ipynb b/docs/examples/pdf/ch03NiModelling/exercises/diffpy-cmi/fitNPPt.ipynb deleted file mode 100644 index 88ee1b5..0000000 --- a/docs/examples/pdf/ch03NiModelling/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/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi.py b/docs/examples/pdf/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi.py deleted file mode 100644 index 599b0a2..0000000 --- a/docs/examples/pdf/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi.py +++ /dev/null @@ -1,412 +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 nickel. It is the same refinement as is done using -PDFgui in this chapter of the book, only this time using Diffpy-CMI -""" - -# 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.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. -# In this case it is two directories up, in a -# folder called 'data'. -# First we store the absolute directory of this script, -# then two directories above this,with the directory -# 'data' appended -PWD = Path(__file__).parent.resolve() -DPATH = PWD.parent.parent / "data" - -# 3: Give an identifying name for the refinement, similar -# to what you would name a fit tree in PDFGui. -FIT_ID = "Fit_Ni_Bulk" - -# 4: Specify the names of the input PDF and CIF file. -GR_NAME = "Ni.gr" -CIF_NAME = "Ni.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 Qmax and Qmin 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 initial values lattice parameter, scale, and -# isotropic thermal parameters, as well as a correlated -# motion parameter, in this case delta_2. -CUBICLAT_I = 3.52 -SCALE_I = 0.4 -UISO_I = 0.005 -DELTA2_I = 2 - -# 7: We will give initial values for the instrumental parameters, but because -# this is a calibrant, we will also refine these variables. -QDAMP_I = 0.04 -QBROAD_I = 0.02 - -# If we want to run using multiprocessors, we can switch this to 'True'. -# This requires that the 'psutil' python package installed. -RUN_PARALLEL = True - - -# Functions that will carry out the refinement ################## -# 8: We define a function 'make_recipe' to make the recipe that -# the fit will follow.This Fit Recipe object contains the PDF data, -# information on all the structure(s) -# we will use to fit, and all relevant details necessary to run the fit. -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 dat_path - and structure path provided. - """ - # 9: Create a CIF file parsing object, and use it to parse out - # relevant info and load the structure in the CIF file. This - # includes the space group of the structure. We need this so we - # can constrain the structure parameters later on. - p_cif = getParser("cif") - stru1 = p_cif.parseFile(cif_path) - sg = p_cif.spacegroup.short_name - - # 10: Create a Profile object for the experimental dataset. - # This handles all details about the dataset. - # We also tell this profile the range and mesh of points in r-space. - # The 'PDFParser' function should parse out the appropriate Q_min and - # Q_max from the *.gr file, if the information is present. - profile = Profile() - parser = PDFParser() - parser.parseFile(dat_path) - profile.loadParsedData(parser) - profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP) - - # 11: Create a PDF Generator object for a periodic structure model. - # Here we name it arbitrarily 'G1' and we give it the structure object. - # This Generator will later compute the model PDF for the structure - # object we provide it here. - generator_crystal1 = PDFGenerator("G1") - generator_crystal1.setStructure(stru1, periodic=True) - - # 12: Create a Fit Contribution object, and arbitrarily name it 'crystal'. - # We then give the PDF Generator object we created just above - # to this Fit Contribution object. The Fit Contribution holds - # the equation used to fit the PDF. - contribution = FitContribution("crystal") - contribution.addProfileGenerator(generator_crystal1) - - # If you have a multi-core computer (you probably do), - # run your refinement in parallel! - # Here we just make sure not to overload your CPUs. - if RUN_PARALLEL: - try: - import multiprocessing - from multiprocessing import Pool - - import psutil - except ImportError: - print( - "\nYou don't appear to have the necessary packages for " - "parallelization" - ) - 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) - - # 13: Set the experimental profile, within the Fit Contribution object, - # to the Profile object we created earlier. - contribution.setProfile(profile, xname="r") - - # 14: Set an equation, within the Fit Contribution, based on your PDF - # Generators. Here we simply have one Generator, 'G1', and a scale - # variable,'s1'. Using this structure is a very flexible way of adding - # additional Generators (ie. multiple structural phases), experimental - # Profiles, PDF characteristic functions (ie. shape envelopes), - # and more. - contribution.setEquation("s1*G1") - - # 15: Create the Fit Recipe object that holds all the details of the fit, - # defined in previous lines above. We give the Fit Recipe the Fit - # Contribution we created earlier. - recipe = FitRecipe() - recipe.addContribution(contribution) - - # 16: Initialize the instrument parameters, Q_damp and Q_broad, and - # assign Q_max and Q_min, all part of the PDF Generator object. - # It's possible that the 'PDFParse' function we used above - # already parsed out this information, but in case it didn't, we set it - # explicitly again here. - # All parameter objects can have their value assigned using the - # below '.value = ' syntax. - recipe.crystal.G1.qdamp.value = QDAMP_I - recipe.crystal.G1.qbroad.value = QBROAD_I - recipe.crystal.G1.setQmax(QMAX) - recipe.crystal.G1.setQmin(QMIN) - - # 17: Add a variable to the Fit Recipe object, initialize the variables - # with some value, and tag it with an arbitrary string. Here we add the - # scale parameter from the Fit Contribution. The '.addVar' method can be - # used to add variables to the Fit Recipe. - recipe.addVar(contribution.s1, SCALE_I, tag="scale") - - # 18: Configure some additional fit variables pertaining to symmetry. - # We can use the srfit function 'constrainAsSpaceGroup' to constrain - # the lattice and ADP parameters according to the Fm-3m space group. - # First we establish the relevant parameters, then we loop through - # the parameters and activate and tag them. We must explicitly set the - # ADP parameters using 'value=' because CIF had no ADP data. - 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_ADP", tag="adp" - ) - - # 19: Add delta and instrumental parameters to Fit Recipe. - # These parameters are contained as part of the PDF Generator object - # and initialized with values as defined in the opening of the script. - # We give them unique names, and tag them with relevant strings. - recipe.addVar( - generator_crystal1.delta2, name="Ni_Delta2", value=DELTA2_I, tag="d2" - ) - - recipe.addVar( - generator_crystal1.qdamp, - fixed=False, - name="Calib_Qdamp", - value=QDAMP_I, - tag="inst", - ) - - recipe.addVar( - generator_crystal1.qbroad, - fixed=False, - name="Calib_Qbroad", - value=QBROAD_I, - tag="inst", - ) - - # 20: Return the Fit Recipe object to be optimized. - return recipe - - # End of function - - -# 21: We create a useful function 'plot_results' for writing a plot of the fit -# to disk. We won't go into detail here as much of this is non-CMI specific -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 - - -# 22: By Convention, this main function is where we do most of our work, and it -# is the bit of code which will be run when we issue 'python file.py' -# from a terminal. -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 - - # 23: Now we call our 'make_recipe' function created above, giving - # strings which points to the relevant CIF file and PDF data file. - 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. - # Passing '2' or '1' prints intermediate info, while '0' prints no info. - recipe.fithooks[0].verbose = 3 - - # 24: During the optimization, fix and free parameters sequentially as - # you would in PDFgui. This leads to more stability in the refinement. - # This can be done with 'recipe.fix' and 'recipe.free', and we can use - # either a single parameter name or any of the tags we assigned when - # creating the fit recipe. We first fix all variables. The tag 'all' - # incorporates every parameter. We then create a list of 'tags' which - # we want free sequentially. We loop over them, freeing each during a - # loop, and then fit using the SciPy function 'least_squares'. - # 'least_squares' takes as its arguments the function to be optimized, - # here 'recipe.residual', as well as initial values for the fitted - # parameters, provided by 'recipe.values'. The 'x_scale="jac"' argument - # is optional and provides for a bit more stability. - recipe.fix("all") - tags = ["lat", "scale", "adp", "d2", "all"] - for tag in tags: - recipe.free(tag) - least_squares(recipe.residual, recipe.values, x_scale="jac") - - # 25: We use the 'savetxt' method of the profile to write a text file - # containing the measured and fitted PDF to disk. - # The file is named based on the basename we created earlier, and - # written to the 'fitdir' directory. - profile = recipe.crystal.profile - profile.savetxt(fitdir / f"{basename}.fit") - - # 26: We use the 'FitResults' method to parse out the results from - # the optimized Fit Recipe, and 'printResults' to print them - # to the terminal. - res = FitResults(recipe) - res.printResults() - - # 27: We use the 'saveResults' method of 'FitResults' to write a text file - # containing the fitted parameters and fit quality indices to disk. - # The file is named based on the basename we created earlier, and - # written to the 'resdir' directory. - header = "crystal_HF.\n" - res.saveResults(resdir / f"{basename}.res", header=header) - - # 28: We use the 'plot_results' method we created earlier to write a pdf - # file containing the measured and fitted PDF with residual to disk. - # The file is named based on the 'basename' we created earlier, and - # written to the 'figdir' directory. - 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/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi_NPPt_soln2.ipynb b/docs/examples/pdf/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi_NPPt_soln2.ipynb deleted file mode 100644 index 79e0c4c..0000000 --- a/docs/examples/pdf/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi_NPPt_soln2.ipynb +++ /dev/null @@ -1,1117 +0,0 @@ -{ - "cells": [ - { - "cell_type": "markdown", - "id": "0", - "metadata": {}, - "source": [ - "# Jupyter notebook solution for Chp. 3\n", - "\n", - "This notebook contains a second solution to the problem that makes use of helper functions. It shows how helper functions can be defined then used to speed up the creation of scripts. It also gives a template using the Jupyter Notebook format. \n", - "\n", - "## Running the notebook\n", - "Make sure you have your virtual environment with diffpy activated. You will have to manually add a kernel for this virtual environment. You can install ipykernel which provides the IPython kernel for Jupyter:" - ] - }, - { - "cell_type": "raw", - "id": "1", - "metadata": {}, - "source": [ - "conda activate \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/ch03NiModelling/solutions/diffpy-cmi/fitNPPt.py b/docs/examples/pdf/ch03NiModelling/solutions/diffpy-cmi/fitNPPt.py deleted file mode 100644 index f00afb4..0000000 --- a/docs/examples/pdf/ch03NiModelling/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/ch03NiModelling/solutions/diffpy-cmi/helper_functions.py b/docs/examples/pdf/ch03NiModelling/solutions/diffpy-cmi/helper_functions.py deleted file mode 100644 index ea2759d..0000000 --- a/docs/examples/pdf/ch03NiModelling/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/ch05Fit2Phase/data/Ni_Fm-3m.cif b/docs/examples/pdf/ch05Fit2Phase/data/Ni_Fm-3m.cif deleted file mode 100644 index cfaa968..0000000 --- a/docs/examples/pdf/ch05Fit2Phase/data/Ni_Fm-3m.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/ch05Fit2Phase/data/Si_Fd-3m.cif b/docs/examples/pdf/ch05Fit2Phase/data/Si_Fd-3m.cif deleted file mode 100644 index 6a02a6e..0000000 --- a/docs/examples/pdf/ch05Fit2Phase/data/Si_Fd-3m.cif +++ /dev/null @@ -1,255 +0,0 @@ - -#(C) 2017 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved. -data_51688-ICSD -_database_code_ICSD 51688 -_audit_creation_date 2003-10-01 -_audit_update_record 2006-10-01 -_chemical_name_systematic Silicon -_chemical_formula_structural Si -_chemical_formula_sum Si1 -_chemical_name_structure_type Diamond-C(cF8) -_exptl_crystal_density_diffrn 2.33 -_publ_section_title - -; -E9: The new high-resolution neutron powder diffractometer at the Berlin -neutron scattering center -; -loop_ -_citation_id -_citation_journal_full -_citation_year -_citation_journal_volume -_citation_page_first -_citation_page_last -_citation_journal_id_ASTM -primary 'Materials Science Forum' 2001 378 288 293 MSFOEP -loop_ -_publ_author_name -'Toebbens, D.M.' -'Stuesser, N.' -'Knorr, K.' -'Mayer, H.M.' -'Lampert, G.' -_cell_length_a 5.43053(7) -_cell_length_b 5.43053(7) -_cell_length_c 5.43053(7) -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 160.15 -_cell_formula_units_Z 8 -_symmetry_space_group_name_H-M 'F d -3 m S' -_symmetry_Int_Tables_number 227 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz -1 'z+1/4, y+1/4, -x+1/4' -2 'y+1/4, x+1/4, -z+1/4' -3 'x+1/4, z+1/4, -y+1/4' -4 'z+1/4, x+1/4, -y+1/4' -5 'y+1/4, z+1/4, -x+1/4' -6 'x+1/4, y+1/4, -z+1/4' -7 'z+1/4, -y+1/4, x+1/4' -8 'y+1/4, -x+1/4, z+1/4' -9 'x+1/4, -z+1/4, y+1/4' -10 'z+1/4, -x+1/4, y+1/4' -11 'y+1/4, -z+1/4, x+1/4' -12 'x+1/4, -y+1/4, z+1/4' -13 '-z+1/4, y+1/4, x+1/4' -14 '-y+1/4, x+1/4, z+1/4' -15 '-x+1/4, z+1/4, y+1/4' -16 '-z+1/4, x+1/4, y+1/4' -17 '-y+1/4, z+1/4, x+1/4' -18 '-x+1/4, y+1/4, z+1/4' -19 '-z+1/4, -y+1/4, -x+1/4' -20 '-y+1/4, -x+1/4, -z+1/4' -21 '-x+1/4, -z+1/4, -y+1/4' -22 '-z+1/4, -x+1/4, -y+1/4' -23 '-y+1/4, -z+1/4, -x+1/4' -24 '-x+1/4, -y+1/4, -z+1/4' -25 '-z, -y, x' -26 '-y, -x, z' -27 '-x, -z, y' -28 '-z, -x, y' -29 '-y, -z, x' -30 '-x, -y, z' -31 '-z, y, -x' -32 '-y, x, -z' -33 '-x, z, -y' -34 '-z, x, -y' -35 '-y, z, -x' -36 '-x, y, -z' -37 'z, -y, -x' -38 'y, -x, -z' -39 'x, -z, -y' -40 'z, -x, -y' -41 'y, -z, -x' -42 'x, -y, -z' -43 'z, y, x' -44 'y, x, z' -45 'x, z, y' -46 'z, x, y' -47 'y, z, x' -48 'x, y, z' -49 'z+1/4, y+3/4, -x+3/4' -50 'y+1/4, x+3/4, -z+3/4' -51 'x+1/4, z+3/4, -y+3/4' -52 'z+1/4, x+3/4, -y+3/4' -53 'y+1/4, z+3/4, -x+3/4' -54 'x+1/4, y+3/4, -z+3/4' -55 'z+1/4, -y+3/4, x+3/4' -56 'y+1/4, -x+3/4, z+3/4' -57 'x+1/4, -z+3/4, y+3/4' -58 'z+1/4, -x+3/4, y+3/4' -59 'y+1/4, -z+3/4, x+3/4' -60 'x+1/4, -y+3/4, z+3/4' -61 '-z+1/4, y+3/4, x+3/4' -62 '-y+1/4, x+3/4, z+3/4' -63 '-x+1/4, z+3/4, y+3/4' -64 '-z+1/4, x+3/4, y+3/4' -65 '-y+1/4, z+3/4, x+3/4' -66 '-x+1/4, y+3/4, z+3/4' -67 '-z+1/4, -y+3/4, -x+3/4' -68 '-y+1/4, -x+3/4, -z+3/4' -69 '-x+1/4, -z+3/4, -y+3/4' -70 '-z+1/4, -x+3/4, -y+3/4' -71 '-y+1/4, -z+3/4, -x+3/4' -72 '-x+1/4, -y+3/4, -z+3/4' -73 '-z, -y+1/2, x+1/2' -74 '-y, -x+1/2, z+1/2' -75 '-x, -z+1/2, y+1/2' -76 '-z, -x+1/2, y+1/2' -77 '-y, -z+1/2, x+1/2' -78 '-x, -y+1/2, z+1/2' -79 '-z, y+1/2, -x+1/2' -80 '-y, x+1/2, -z+1/2' -81 '-x, z+1/2, -y+1/2' -82 '-z, x+1/2, -y+1/2' -83 '-y, z+1/2, -x+1/2' -84 '-x, y+1/2, -z+1/2' -85 'z, -y+1/2, -x+1/2' -86 'y, -x+1/2, -z+1/2' -87 'x, -z+1/2, -y+1/2' -88 'z, -x+1/2, -y+1/2' -89 'y, -z+1/2, -x+1/2' -90 'x, -y+1/2, -z+1/2' -91 'z, y+1/2, x+1/2' -92 'y, x+1/2, z+1/2' -93 'x, z+1/2, y+1/2' -94 'z, x+1/2, y+1/2' -95 'y, z+1/2, x+1/2' -96 'x, y+1/2, z+1/2' -97 'z+3/4, y+1/4, -x+3/4' -98 'y+3/4, x+1/4, -z+3/4' -99 'x+3/4, z+1/4, -y+3/4' -100 'z+3/4, x+1/4, -y+3/4' -101 'y+3/4, z+1/4, -x+3/4' -102 'x+3/4, y+1/4, -z+3/4' -103 'z+3/4, -y+1/4, x+3/4' -104 'y+3/4, -x+1/4, z+3/4' -105 'x+3/4, -z+1/4, y+3/4' -106 'z+3/4, -x+1/4, y+3/4' -107 'y+3/4, -z+1/4, x+3/4' -108 'x+3/4, -y+1/4, z+3/4' -109 '-z+3/4, y+1/4, x+3/4' -110 '-y+3/4, x+1/4, z+3/4' -111 '-x+3/4, z+1/4, y+3/4' -112 '-z+3/4, x+1/4, y+3/4' -113 '-y+3/4, z+1/4, x+3/4' -114 '-x+3/4, y+1/4, z+3/4' -115 '-z+3/4, -y+1/4, -x+3/4' -116 '-y+3/4, -x+1/4, -z+3/4' -117 '-x+3/4, -z+1/4, -y+3/4' -118 '-z+3/4, -x+1/4, -y+3/4' -119 '-y+3/4, -z+1/4, -x+3/4' -120 '-x+3/4, -y+1/4, -z+3/4' -121 '-z+1/2, -y, x+1/2' -122 '-y+1/2, -x, z+1/2' -123 '-x+1/2, -z, y+1/2' -124 '-z+1/2, -x, y+1/2' -125 '-y+1/2, -z, x+1/2' -126 '-x+1/2, -y, z+1/2' -127 '-z+1/2, y, -x+1/2' -128 '-y+1/2, x, -z+1/2' -129 '-x+1/2, z, -y+1/2' -130 '-z+1/2, x, -y+1/2' -131 '-y+1/2, z, -x+1/2' -132 '-x+1/2, y, -z+1/2' -133 'z+1/2, -y, -x+1/2' -134 'y+1/2, -x, -z+1/2' -135 'x+1/2, -z, -y+1/2' -136 'z+1/2, -x, -y+1/2' -137 'y+1/2, -z, -x+1/2' -138 'x+1/2, -y, -z+1/2' -139 'z+1/2, y, x+1/2' -140 'y+1/2, x, z+1/2' -141 'x+1/2, z, y+1/2' -142 'z+1/2, x, y+1/2' -143 'y+1/2, z, x+1/2' -144 'x+1/2, y, z+1/2' -145 'z+3/4, y+3/4, -x+1/4' -146 'y+3/4, x+3/4, -z+1/4' -147 'x+3/4, z+3/4, -y+1/4' -148 'z+3/4, x+3/4, -y+1/4' -149 'y+3/4, z+3/4, -x+1/4' -150 'x+3/4, y+3/4, -z+1/4' -151 'z+3/4, -y+3/4, x+1/4' -152 'y+3/4, -x+3/4, z+1/4' -153 'x+3/4, -z+3/4, y+1/4' -154 'z+3/4, -x+3/4, y+1/4' -155 'y+3/4, -z+3/4, x+1/4' -156 'x+3/4, -y+3/4, z+1/4' -157 '-z+3/4, y+3/4, x+1/4' -158 '-y+3/4, x+3/4, z+1/4' -159 '-x+3/4, z+3/4, y+1/4' -160 '-z+3/4, x+3/4, y+1/4' -161 '-y+3/4, z+3/4, x+1/4' -162 '-x+3/4, y+3/4, z+1/4' -163 '-z+3/4, -y+3/4, -x+1/4' -164 '-y+3/4, -x+3/4, -z+1/4' -165 '-x+3/4, -z+3/4, -y+1/4' -166 '-z+3/4, -x+3/4, -y+1/4' -167 '-y+3/4, -z+3/4, -x+1/4' -168 '-x+3/4, -y+3/4, -z+1/4' -169 '-z+1/2, -y+1/2, x' -170 '-y+1/2, -x+1/2, z' -171 '-x+1/2, -z+1/2, y' -172 '-z+1/2, -x+1/2, y' -173 '-y+1/2, -z+1/2, x' -174 '-x+1/2, -y+1/2, z' -175 '-z+1/2, y+1/2, -x' -176 '-y+1/2, x+1/2, -z' -177 '-x+1/2, z+1/2, -y' -178 '-z+1/2, x+1/2, -y' -179 '-y+1/2, z+1/2, -x' -180 '-x+1/2, y+1/2, -z' -181 'z+1/2, -y+1/2, -x' -182 'y+1/2, -x+1/2, -z' -183 'x+1/2, -z+1/2, -y' -184 'z+1/2, -x+1/2, -y' -185 'y+1/2, -z+1/2, -x' -186 'x+1/2, -y+1/2, -z' -187 'z+1/2, y+1/2, x' -188 'y+1/2, x+1/2, z' -189 'x+1/2, z+1/2, y' -190 'z+1/2, x+1/2, y' -191 'y+1/2, z+1/2, x' -192 'x+1/2, y+1/2, z' -loop_ -_atom_type_symbol -_atom_type_oxidation_number -Si0+ 0 -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_symmetry_multiplicity -_atom_site_Wyckoff_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_B_iso_or_equiv -_atom_site_occupancy -_atom_site_attached_hydrogens -Si1 Si0+ 8 a 0. 0. 0. 0.54(1) 1. 0 -#End of TTdata_51688-ICSD diff --git a/docs/examples/pdf/ch05Fit2Phase/data/iq/ni.iq b/docs/examples/pdf/ch05Fit2Phase/data/iq/ni.iq deleted file mode 100644 index 4745a14..0000000 --- a/docs/examples/pdf/ch05Fit2Phase/data/iq/ni.iq +++ /dev/null @@ -1,2589 +0,0 @@ -#S 1 nickel -#L Q I(Q) -0.46545929 1.5870457 -0.47467631 1.6031542 -0.48389319 1.6084157 -0.49311009 1.6171482 -0.50232702 1.6261950 -0.51154393 1.6442550 -0.52076077 1.6546549 -0.52997768 1.6623485 -0.53919458 1.6669538 -0.54841149 1.6674325 -0.55762839 1.6633220 -0.56684518 1.6614889 -0.57606208 1.6501981 -0.58527899 1.6335081 -0.59449577 1.6188488 -0.60371268 1.6080195 -0.61292952 1.5898108 -0.62214631 1.5739298 -0.63136321 1.5560019 -0.64058000 1.5353006 -0.64979678 1.5168443 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59.830002 0.54547917E-01 - 59.840000 0.52179676E-01 - 59.849998 0.49826764E-01 - 59.860001 0.47487244E-01 - 59.869999 0.45160312E-01 - 59.880001 0.42849187E-01 - 59.889999 0.40563427E-01 - 59.900002 0.38320534E-01 - 59.910000 0.36146719E-01 - 59.919998 0.34076847E-01 - 59.930000 0.32153405E-01 - 59.939999 0.30424746E-01 - 59.950001 0.28942561E-01 - 59.959999 0.27758852E-01 - 59.970001 0.26922625E-01 - 59.980000 0.26476353E-01 - 59.990002 0.26452754E-01 diff --git a/docs/examples/pdf/ch05Fit2Phase/solutions/diffpy-cmi/fit2P.py b/docs/examples/pdf/ch05Fit2Phase/solutions/diffpy-cmi/fit2P.py deleted file mode 100644 index 3e12439..0000000 --- a/docs/examples/pdf/ch05Fit2Phase/solutions/diffpy-cmi/fit2P.py +++ /dev/null @@ -1,402 +0,0 @@ -"""Please see notes in Chapter 6 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 a sample containing two phases, silicon and nickel. It -is the same refinement as is done using PDFgui in this chapter of the -book, only this time using Diffpy-CMI. -""" - -# 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.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 (.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_SiNi_2P" - -# 4: Specify the names of the input PDF and two CIF files (one for each phase). -GR_NAME = "sini.gr" -CIF_NAME1 = "Si_Fd-3m.cif" -CIF_NAME2 = "Ni_Fm-3m.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 = 30 -PDF_RSTEP = 0.01 -QMAX = 25 -QMIN = 0.1 - -# PDF initialize refinable variables ############# -# 6: In this case, initial values for the lattice parameters -# scale factors, and correlated motion parameters, while the -# ADPs for both phases will be taken directly from -# the .cif structures. -SCALE_I_SI = 0.9 -DELTA1_I_SI = 1.5 -DELTA1_I_NI = 1.5 -DATA_SCALE_I = 0.1 - -# 7: Instrumental will be fixed based on values obtained from a -# separate calibration step. These are hard-coded here. -QDAMP_I = 0.05 -QBROAD_I = 0.0 - -# 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 ################## -# 8: We define a function 'make_recipe' to make the recipe that the -# fit will follow. -def make_recipe(cif_path1, cif_path2, dat_path): - """Creates and returns a Fit Recipe object with two phases. - - Parameters - ---------- - cif_path1 : string, The full path to the structure CIF file to load, - for the first phase. - cif_path2 : string, The full path to the structure CIF file to load, - for the second phase. - 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. - """ - # 9: Create two CIF file parsing objects, parse and load the structures, - # and grab the space group names. - p_cif1 = getParser("cif") - p_cif2 = getParser("cif") - stru1 = p_cif1.parseFile(cif_path1) - stru2 = p_cif2.parseFile(cif_path2) - sg1 = p_cif1.spacegroup.short_name - sg2 = p_cif2.spacegroup.short_name - - # 10: 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) - - # 11a: Create a PDF Generator object for a periodic structure model - # of phase 1. - generator_crystal1 = PDFGenerator("G_Si") - generator_crystal1.setStructure(stru1, periodic=True) - - # 11b: Create a PDF Generator object for a periodic structure model - # of phase 2. - generator_crystal2 = PDFGenerator("G_Ni") - generator_crystal2.setStructure(stru2, periodic=True) - - # 12: Create a Fit Contribution object. This is new, as we - # need to tell the Fit Contribution about BOTH the phase - # represented by 'generator_crystal1' AND the phase represented - # by 'generator_crystal2'. - contribution = FitContribution("crystal") - contribution.addProfileGenerator(generator_crystal1) - contribution.addProfileGenerator(generator_crystal2) - - # 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 - except ImportError: - print( - "\nYou don't appear to have the necessary packages for " - "parallelization" - ) - 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) - generator_crystal2.parallel(ncpu=ncpu, mapfunc=pool.map) - - # 13: Set the Fit Contribution profile to the Profile object. - contribution.setProfile(profile, xname="r") - - # 14: Set an equation, based on your PDF generators. This is - # a more complicated case, since we have two phases. The equation - # here will be the sum of the contributions from each phase, - # 'G_Si' and 'G_Ni' weighted by a refined scale term for each phase, - # 's1_Si' and '(1 - s1_Si)'. We also include a general 's2' - # to account for data scale. - contribution.setEquation("s2*(s1_Si*G_Si + (1.0-s1_Si)*G_Ni)") - - # 15: Create the Fit Recipe object that holds all the details of the fit. - recipe = FitRecipe() - recipe.addContribution(contribution) - - # 16: Add, initialize, and tag the two scale variables. - recipe.addVar(contribution.s1_Si, SCALE_I_SI, tag="scale") - recipe.addVar(contribution.s2, DATA_SCALE_I, tag="scale") - - # 17:This is new, we want to ensure that the data scale parameter 's2' - # is always positive, and the phase scale parameter 's1_Si' is always - # bounded between zero and one, to avoid any negative PDF signals. - # We do this by adding 'restraints'. Effectively a restrain will modify - # our objective function such that if the parameter approaches a user - # defined upper or lower bound, the objective function will increase, - # driving the fit away from the boundary. - recipe.restrain("s2", lb=0.0, scaled=True, sig=0.00001) - - recipe.restrain("s1_Si", lb=0.0, ub=1.0, scaled=True, sig=0.00001) - - # 18a: This is a bit new. We will again use the srfit function - # constrainAsSpaceGroup to constrain the lattice and ADP parameters - # according to the space group of each of the two phases. - # We loop through generators composed of PDF Generators - # and space groups specific to EACH of the TWO candidate phases. - # We use 'enumerate' to create an iterating index 'i' such that each - # parameter can get it's own unique name, without colliding parameters. - for name, generator, space_group in zip( - ["Si", "Ni"], [generator_crystal1, generator_crystal2], [sg1, sg2] - ): - - # 18b: Initialize the instrument parameters, Q_damp and Q_broad, and - # assign Q_max and Q_min for each phase. - generator.qdamp.value = QDAMP_I - generator.qbroad.value = QBROAD_I - generator.setQmax(QMAX) - generator.setQmin(QMIN) - - # 18c: Get the symmetry equivalent parameters for each phase. - spacegroupparams = constrainAsSpaceGroup(generator.phase, space_group) - # 18d: Loop over and constrain these parameters for each phase. - # Each parameter name gets the loop index 'i' appended so there - # are not parameter name collisions. - for par in spacegroupparams.latpars: - recipe.addVar( - par, name=f"{par.name}_{name}", fixed=False, tag="lat" - ) - for par in spacegroupparams.adppars: - recipe.addVar( - par, name=f"{par.name}_{name}", fixed=False, tag="adp" - ) - - # 19: Add delta, but not instrumental parameters to Fit Recipe. - # One for each phase. - recipe.addVar( - generator.delta1, - name=f"Delta1_{name}", - value=DELTA1_I_SI, - tag="d1", - ) - - # 20: Return the Fit Recipe object to be optimized. - return recipe - - # End of function - - -# 21 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 : bPath 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. - diff = g - gcalc - diffzero = (min(g) - np.abs(max(diff))) * np.ones_like(g) - - # Calculate the residual (difference) array and offset it vertically. - diff = g - gcalc + diffzero - - # Get the Ni and Si scale terms - ni_scale = recipe.s2.value * (1.0 - recipe.s1_Si.value) - si_scale = recipe.s2.value * recipe.s1_Si.value - - # Get the Si model signal contribution - si_signal = si_scale * recipe.crystal.G_Si.profile.ycalc - si_signal += min(diff) - np.abs(max(si_signal)) - - # Get the Ni model signal contribution - ni_signal = ni_scale * recipe.crystal.G_Ni.profile.ycalc - ni_signal += min(si_signal) - np.abs(max(ni_signal)) - - # 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 Si signal - ax1.plot(r, si_signal, lw=1.3, label="Silicon", color="C1") - - # Plot the calculated Ni signal - ax1.plot(r, ni_signal, lw=1.3, label="Nickel", color="C0") - - # Plot the total 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}$)") - 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(ncol=2) - - # 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 - - -# 22: 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 two CIF files with the structure of - # interest. - stru1_path = DPATH / CIF_NAME1 - stru2_path = DPATH / CIF_NAME2 - - # 23: Call 'make_recipe' to create our fit recipe, this time providing - # the name and location of BOTH structure files - recipe = make_recipe(str(stru1_path), str(stru2_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 - - # 24: As before, we fix all parameters, create a list of tags and, - # loop over them refining sequentially. - recipe.fix("all") - - tags = ["lat", "scale", "adp", "d1", "all"] - for tag in tags: - recipe.free(tag) - least_squares(recipe.residual, recipe.values, x_scale="jac") - - # 25 Write the fitted data to a file. - profile = recipe.crystal.profile - profile.savetxt(fitdir / f"{basename}.fit") - - # 24 Print the fit results to the terminal. - res = FitResults(recipe) - res.printResults() - - # 25 Write the fit results to a file. - header = "crystal_HF.\n" - res.saveResults(resdir / f"{basename}.res", header=header) - - # 26 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/ch06RefineCrystalStructureGen/data/BaZn2As2.cif b/docs/examples/pdf/ch06RefineCrystalStructureGen/data/BaZn2As2.cif deleted file mode 100644 index 74f3f2a..0000000 --- a/docs/examples/pdf/ch06RefineCrystalStructureGen/data/BaZn2As2.cif +++ /dev/null @@ -1,110 +0,0 @@ -#(C) 2016 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved. -data_417000-ICSD -_database_code_ICSD 417000 -_audit_creation_date 2008-02-01 -_chemical_name_systematic 'Barium dizinc diarsenide - beta' -_chemical_formula_structural 'Ba Zn2 As2' -_chemical_formula_sum 'As2 Ba1 Zn2' -_chemical_name_structure_type BaZn2P2 -_exptl_crystal_density_diffrn 6.02 -_publ_section_title - -; -Neue Arsenide mit Th Cr2 Si2- oder einer damit verwandten Struktur: Die -Verbindungen A Rh2 As2 (A: Eu,Sr,Ba) und Ba Zn2 As2 -; -loop_ -_citation_id -_citation_journal_full -_citation_year -_citation_journal_volume -_citation_page_first -_citation_page_last -_citation_journal_id_ASTM -primary 'Zeitschrift fuer Naturforschung, B: Chemical Sciences' 2007 62 155 161 -ZNBSEN -loop_ -_publ_author_name -'Hellmann, A.' -'Loehken, A.' -'Wurth, A.' -'Mewis, A.' -_cell_length_a 4.1200(10) -_cell_length_b 4.1200(10) -_cell_length_c 13.5780(10) -_cell_angle_alpha 90. -_cell_angle_beta 90. -_cell_angle_gamma 90. -_cell_volume 230.48 -_cell_formula_units_Z 2 -_symmetry_space_group_name_H-M 'I 4/m m m' -_symmetry_Int_Tables_number 139 -_refine_ls_R_factor_all 0.041 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz -1 'y, x, -z' -2 '-y, -x, -z' -3 '-y, x, -z' -4 'y, -x, -z' -5 '-x, y, -z' -6 'x, -y, -z' -7 'x, y, -z' -8 '-x, -y, -z' -9 '-y, -x, z' -10 'y, x, z' -11 'y, -x, z' -12 '-y, x, z' -13 'x, -y, z' -14 '-x, y, z' -15 '-x, -y, z' -16 'x, y, z' -17 'y+1/2, x+1/2, -z+1/2' -18 '-y+1/2, -x+1/2, -z+1/2' -19 '-y+1/2, x+1/2, -z+1/2' -20 'y+1/2, -x+1/2, -z+1/2' -21 '-x+1/2, y+1/2, -z+1/2' -22 'x+1/2, -y+1/2, -z+1/2' -23 'x+1/2, y+1/2, -z+1/2' -24 '-x+1/2, -y+1/2, -z+1/2' -25 '-y+1/2, -x+1/2, z+1/2' -26 'y+1/2, x+1/2, z+1/2' -27 'y+1/2, -x+1/2, z+1/2' -28 '-y+1/2, x+1/2, z+1/2' -29 'x+1/2, -y+1/2, z+1/2' -30 '-x+1/2, y+1/2, z+1/2' -31 '-x+1/2, -y+1/2, z+1/2' -32 'x+1/2, y+1/2, z+1/2' -loop_ -_atom_type_symbol -_atom_type_oxidation_number -Ba0+ 0 -Zn0+ 0 -As0+ 0 -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_symmetry_multiplicity -_atom_site_Wyckoff_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_B_iso_or_equiv -_atom_site_occupancy -_atom_site_attached_hydrogens -Ba1 Ba0+ 2 a 0. 0. 0. 0.0153(4) 1 0 -Zn1 Zn0+ 4 d 0. 0.5 0.25 0.0123(3) 1 0 -As1 As0+ 4 e 0. 0. 0.3635(1) 0.0097(3) 1 0 -loop_ -_atom_site_aniso_label -_atom_site_aniso_type_symbol -_atom_site_aniso_U_11 -_atom_site_aniso_U_22 -_atom_site_aniso_U_33 -_atom_site_aniso_U_12 -_atom_site_aniso_U_13 -_atom_site_aniso_U_23 -Ba1 Ba0+ 0.0140(3) 0.0140(3) 0.0178(4) 0. 0. 0. -Zn1 Zn0+ 0.0125(3) 0.0125(3) 0.0120(4) 0. 0. 0. -As1 As0+ 0.0106(3) 0.0106(3) 0.0078(4) 0. 0. 0. -#End of TTdata_417000-ICSD diff --git a/docs/examples/pdf/ch06RefineCrystalStructureGen/data/BaZn2As2_K-Mn-doped_300K.gr b/docs/examples/pdf/ch06RefineCrystalStructureGen/data/BaZn2As2_K-Mn-doped_300K.gr deleted file mode 100644 index f188711..0000000 --- a/docs/examples/pdf/ch06RefineCrystalStructureGen/data/BaZn2As2_K-Mn-doped_300K.gr +++ /dev/null @@ -1,10022 +0,0 @@ -# xPDFsuite Configuration # -[PDF] -wavelength = 0.18 -dataformat = QA -inputfile = Ba0.7K0.3(Zn0.85Mn0.15)2As2_300K-00318_qspace.chi -backgroundfile = kapton_bkgd_100K-00176_qspace.chi -mode = xray -bgscale = 2.27538201184 -composition = Ni -outputtype = gr -qmaxinst = 25.0 -qmin = 0.1 -qmax = 25.0 -rmax = 100.0 -rmin = 0.0 -rstep = 0.01 -rpoly = 0.9 - -#### start data -#S 1 -#L r($\AA$) G($\AA^{-2}$) -0 0 -0.01 -6.14514e-15 -0.02 1.04667e-12 -0.03 2.50755e-11 -0.04 2.67286e-10 -0.05 1.74448e-09 -0.06 8.18042e-09 -0.07 3.02532e-08 -0.08 9.35533e-08 -0.09 2.51493e-07 -0.1 6.03813e-07 -0.11 1.32015e-06 -0.12 2.66636e-06 -0.13 5.02893e-06 -0.14 8.93019e-06 -0.15 1.50243e-05 -0.16 2.40616e-05 -0.17 3.68067e-05 -0.18 5.38972e-05 -0.19 7.5627e-05 -0.2 0.000101647 -0.21 0.000130577 -0.22 0.000159528 -0.23 0.000183559 -0.24 0.000194366 -0.25 0.000180595 -0.26 0.000127209 -0.27 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notes in Chapter 7 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 Ba0.7K0.3Zn1.7Mn0.3As2. It is the same refinement as -is done using PDFgui in this chapter of the book, only this time using -Diffpy-CMI. -""" - -# 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.structure import constrainAsSpaceGroup -from diffpy.structure.atom import Atom -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 (.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_Ba0.7K0.3Zn1.7Mn0.3As2" - -# 4: Specify the names of the input PDF and cif files. -GR_NAME = "BaZn2As2_K-Mn-doped_300K.gr" -CIF_NAME = "BaZn2As2.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 = 30 -PDF_RSTEP = 0.01 -QMAX = 25 -QMIN = 0.1 - -# PDF initialize refinable variables ############# -# 6: In this case, initial values for the tetragonal lattice -# parameters and ADPs will be taken directly from the .cif -# structure, so we don't need to specify them here. -SCALE_I = 0.4 -DELTA1_I = 1.6 -K_FRAC_I = 0.30 -MN_FRAC_I = 0.15 - -# 7: Instrumental will be fixed based on values obtained from a -# separate calibration step. These are hard-coded here. -QDAMP_I = 0.03842 -QBROAD_I = 0.01707 - -# 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 ################## -# 8: 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. - """ - # 9: 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 - stru1.anisotropy = True - - # 10 Here we have something new. The cif file we loaded is for BaZn2As, - # But our sample contains K on the Ba site. and Mn on the Zn site. - # we need to add some atoms, so we loop over all atoms in the structure, - # and if the atom element matches "Ba" or "Zn" we add a K or Zn at the same - # coordinates, respectively. - for atom in stru1: - if "Ba" in atom.element: - stru1.addNewAtom(Atom("K", xyz=atom.xyz)) - elif "Zn" in atom.element: - stru1.addNewAtom(Atom("Mn", xyz=atom.xyz)) - - # 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 - except ImportError: - print( - "\nYou don't appear to have the necessary packages for " - "parallelization" - ) - 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) - - # 14: Set the Fit Contribution profile to the Profile object. - contribution.setProfile(profile, xname="r") - - # 15: Set an equation, based on your PDF generators. This is - # again a simple case, with only a scale and a single PDF generator. - contribution.setEquation("s1*G1") - - # 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 the scale variable. - recipe.addVar(contribution.s1, SCALE_I, tag="scale") - - # 19: Use the srfit function constrainAsSpaceGroup to constrain - # the lattice and ADP parameters according to the I4/mmm space - # group setting. - spacegroupparams = constrainAsSpaceGroup(generator_crystal1.phase, sg) - - for par in spacegroupparams.latpars: - recipe.addVar(par, fixed=False, tag="lat") - for par in spacegroupparams.adppars: - recipe.addVar(par, fixed=False, tag="adp") - for par in spacegroupparams.xyzpars: - recipe.addVar(par, fixed=False, tag="xyz") - - # 20: Add delta, but not instrumental parameters to Fit Recipe. - recipe.addVar( - generator_crystal1.delta1, name="Delta1", value=DELTA1_I, tag="d1" - ) - - # 21: This is also new. We would like to refine the occupancy of - # both Mn and K, so we need to add two new parameters, here called - # 'Mn_occ' and 'K_occ.' We give them the tag 'occs' and we initialize - # them with reasonable values as defined above. - recipe.newVar(name="Mn_occ", value=MN_FRAC_I, fixed=True, tag="occs") - recipe.newVar(name="K_occ", value=K_FRAC_I, fixed=True, tag="occs") - - # 22: Now, we want to constrain the occupancy of sites appropriately. - # To do this, we loop over all atoms in the structure, and if the - # atom label matches a pattern, we constrain the occuapncy appropriately. - for atom in recipe.crystal.G1.phase.atoms: - if "Ba" in atom.atom.label: - recipe.constrain(atom.occupancy, "1.0 - K_occ") - if "K" in atom.atom.label: - recipe.constrain(atom.occupancy, "K_occ") - if "Zn" in atom.atom.label: - recipe.constrain(atom.occupancy, "1.0 - Mn_occ") - if "Mn" in atom.atom.label: - recipe.constrain(atom.occupancy, "Mn_occ") - - # 23: Return the Fit Recipe object to be optimized. - return recipe - - # End of function - - -# 24: 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 - - -# 25: 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 - - # 26: 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 - - # 27: As before, we fix all parameters, create a list of tags and, - # loop over them refining sequentially. We've added our new 'occs' - # tag to the list. - recipe.fix("all") - tags = ["lat", "scale", "adp", "d1", "occs", "all"] - for tag in tags: - recipe.free(tag) - least_squares(recipe.residual, recipe.values, x_scale="jac") - - # 28: Write the fitted data to a file. - profile = recipe.crystal.profile - profile.savetxt(fitdir / f"{basename}.fit") - - # 29: Print the fit results to the terminal. - res = FitResults(recipe) - res.printResults() - - # 30: Write the fit results to a file. - header = "crystal_HF.\n" - res.saveResults(resdir / f"{basename}.res", header=header) - - # 31: 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/ch06RefineCrystalStructureGen/solutions/pdfgui/BaZn2As2_mod.cif b/docs/examples/pdf/ch06RefineCrystalStructureGen/solutions/pdfgui/BaZn2As2_mod.cif deleted file mode 100644 index 6c3e904..0000000 --- a/docs/examples/pdf/ch06RefineCrystalStructureGen/solutions/pdfgui/BaZn2As2_mod.cif +++ /dev/null @@ -1,114 +0,0 @@ -#(C) 2016 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved. -data_417000-ICSD -_database_code_ICSD 417000 -_audit_creation_date 2008-02-01 -_chemical_name_systematic 'Barium dizinc diarsenide - beta' -_chemical_formula_structural 'Ba Zn2 As2' -_chemical_formula_sum 'As2 Ba1 Zn2' -_chemical_name_structure_type BaZn2P2 -_exptl_crystal_density_diffrn 6.02 -_publ_section_title - -; -Neue Arsenide mit Th Cr2 Si2- oder einer damit verwandten Struktur: Die -Verbindungen A Rh2 As2 (A: Eu,Sr,Ba) und Ba Zn2 As2 -; -loop_ -_citation_id -_citation_journal_full -_citation_year -_citation_journal_volume -_citation_page_first -_citation_page_last -_citation_journal_id_ASTM -primary 'Zeitschrift fuer Naturforschung, B: Chemical Sciences' 2007 62 155 161 -ZNBSEN -loop_ -_publ_author_name -'Hellmann, A.' -'Loehken, A.' -'Wurth, A.' -'Mewis, A.' -_cell_length_a 4.1200(10) -_cell_length_b 4.1200(10) -_cell_length_c 13.5780(10) -_cell_angle_alpha 90. -_cell_angle_beta 90. -_cell_angle_gamma 90. -_cell_volume 230.48 -_cell_formula_units_Z 2 -_symmetry_space_group_name_H-M 'I 4/m m m' -_symmetry_Int_Tables_number 139 -_refine_ls_R_factor_all 0.041 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz -1 'y, x, -z' -2 '-y, -x, -z' -3 '-y, x, -z' -4 'y, -x, -z' -5 '-x, y, -z' -6 'x, -y, -z' -7 'x, y, -z' -8 '-x, -y, -z' -9 '-y, -x, z' -10 'y, x, z' -11 'y, -x, z' -12 '-y, x, z' -13 'x, -y, z' -14 '-x, y, z' -15 '-x, -y, z' -16 'x, y, z' -17 'y+1/2, x+1/2, -z+1/2' -18 '-y+1/2, -x+1/2, -z+1/2' -19 '-y+1/2, x+1/2, -z+1/2' -20 'y+1/2, -x+1/2, -z+1/2' -21 '-x+1/2, y+1/2, -z+1/2' -22 'x+1/2, -y+1/2, -z+1/2' -23 'x+1/2, y+1/2, -z+1/2' -24 '-x+1/2, -y+1/2, -z+1/2' -25 '-y+1/2, -x+1/2, z+1/2' -26 'y+1/2, x+1/2, z+1/2' -27 'y+1/2, -x+1/2, z+1/2' -28 '-y+1/2, x+1/2, z+1/2' -29 'x+1/2, -y+1/2, z+1/2' -30 '-x+1/2, y+1/2, z+1/2' -31 '-x+1/2, -y+1/2, z+1/2' -32 'x+1/2, y+1/2, z+1/2' -loop_ -_atom_type_symbol -_atom_type_oxidation_number -Ba0+ 0 -Zn0+ 0 -As0+ 0 -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_symmetry_multiplicity -_atom_site_Wyckoff_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_B_iso_or_equiv -_atom_site_occupancy -_atom_site_attached_hydrogens -Ba1 Ba 2 a 0. 0. 0. 0.0153(4) 0.7 0 -K1 K 2 a 0. 0. 0. 0.0153(4) 0.3 0 -Zn1 Zn 4 d 0. 0.5 0.25 0.0123(3) 0.85 0 -Zn1 Mn 4 d 0. 0.5 0.25 0.0123(3) 0.15 0 -As1 As 4 e 0. 0. 0.3635(1) 0.0097(3) 1 0 -loop_ -_atom_site_aniso_label -_atom_site_aniso_type_symbol -_atom_site_aniso_U_11 -_atom_site_aniso_U_22 -_atom_site_aniso_U_33 -_atom_site_aniso_U_12 -_atom_site_aniso_U_13 -_atom_site_aniso_U_23 -Ba1 Ba 0.0140(3) 0.0140(3) 0.0178(4) 0. 0. 0. -K1 K 0.0140(3) 0.0140(3) 0.0178(4) 0. 0. 0. -Zn1 Zn 0.0125(3) 0.0125(3) 0.0120(4) 0. 0. 0. -Mn1 Mn 0.0125(3) 0.0125(3) 0.0120(4) 0. 0. 0. -As1 As 0.0106(3) 0.0106(3) 0.0078(4) 0. 0. 0. -#End of TTdata_417000-ICSD diff --git a/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_150K.gr b/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_150K.gr deleted file mode 100644 index 59e6387..0000000 --- a/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_150K.gr +++ /dev/null @@ -1,10027 +0,0 @@ -# xPDFsuite Configuration # -[PDF] -wavelength = 0.1 -dataformat = QA -inputfile = x0_20171023-032859__150.0K_001.chi -backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi -mode = xray -bgscale = 1.0 -composition = SrFe2As2 -outputtype = gr -qmaxinst = 25.0 -qmin = 0.4 -qmax = 25.0 -rmax = 100.0 -rmin = 0.0 -rstep = 0.01 -rpoly = 0.7 - -[Misc] -inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d -savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d -backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi - -#### start data -#S 1 -#L r($\AA$) G($\AA^{-2}$) -0 0 -0.01 0.000354083 -0.02 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Section C papers and editorial correspondence is generated # -# from the information in this section # -# # -# (from) CIF submission form for Rietveld refinements (Acta Cryst. C) # -# Version 14 December 1998 # -#============================================================================= -# 1. SUBMISSION DETAILS - -_publ_contact_author_name ? # Name of author for correspondence -_publ_contact_author_address # Address of author for correspondence -; ? -; -_publ_contact_author_email ? -_publ_contact_author_fax ? -_publ_contact_author_phone ? - -_publ_contact_letter -; ? -; - -_publ_requested_journal ? -_publ_requested_coeditor_name ? -_publ_requested_category ? # Acta C: one of CI/CM/CO/FI/FM/FO - -#============================================================================== - -# 2. PROCESSING SUMMARY (IUCr Office Use Only) - -_journal_data_validation_number ? - -_journal_date_recd_electronic ? -_journal_date_to_coeditor ? -_journal_date_from_coeditor ? -_journal_date_accepted ? -_journal_date_printers_first ? -_journal_date_printers_final ? -_journal_date_proofs_out ? -_journal_date_proofs_in ? -_journal_coeditor_name ? -_journal_coeditor_code ? -_journal_coeditor_notes -; ? -; -_journal_techeditor_code ? -_journal_techeditor_notes -; ? -; -_journal_coden_ASTM ? -_journal_name_full ? -_journal_year ? -_journal_volume ? -_journal_issue ? -_journal_page_first ? -_journal_page_last ? -_journal_paper_category ? -_journal_suppl_publ_number ? -_journal_suppl_publ_pages ? - -#============================================================================== - -# 3. TITLE AND AUTHOR LIST - -_publ_section_title -; ? -; -_publ_section_title_footnote -; ? -; - -# The loop structure below should contain the names and addresses of all -# authors, in the required order of publication. Repeat as necessary. - -loop_ - _publ_author_name - _publ_author_footnote - _publ_author_address - ? #<--'Last name, first name' -; ? -; -; ? -; - -#============================================================================== - -# 4. TEXT - -_publ_section_synopsis -; ? -; -_publ_section_abstract -; ? -; -_publ_section_comment -; ? -; -_publ_section_exptl_prep # Details of the preparation of the sample(s) - # should be given here. -; ? -; -_publ_section_exptl_refinement -; ? -; -_publ_section_references -; ? -; -_publ_section_figure_captions -; ? -; -_publ_section_acknowledgements -; ? -; - -#============================================================================= -# 5. OVERALL REFINEMENT & COMPUTING DETAILS - -_refine_special_details -; ? -; -_pd_proc_ls_special_details -; ? -; - -# The following items are used to identify the programs used. -_computing_molecular_graphics ? -_computing_publication_material ? - -_refine_ls_weighting_scheme ? -_refine_ls_weighting_details ? -_refine_ls_hydrogen_treatment ? -_refine_ls_extinction_method ? -_refine_ls_extinction_coef ? -_refine_ls_number_constraints ? - -_refine_ls_restrained_S_all ? -_refine_ls_restrained_S_obs ? - -#============================================================================== -# 6. SAMPLE PREPARATION DATA - -# (In the unusual case where multiple samples are used in a single -# Rietveld study, this information should be moved into the phase -# blocks) - -# The following three fields describe the preparation of the material. -# The cooling rate is in K/min. The pressure at which the sample was -# prepared is in kPa. The temperature of preparation is in K. - -_pd_prep_cool_rate ? -_pd_prep_pressure ? -_pd_prep_temperature ? - -_pd_char_colour ? # use ICDD colour descriptions -data_2_overall - -_refine_ls_shift/su_max 0.02 -_refine_ls_shift/su_mean 0.00 -_computing_structure_refinement GSAS -_refine_ls_number_parameters 53 -_refine_ls_goodness_of_fit_all 5.15 -_refine_ls_number_restraints 0 -_refine_ls_matrix_type full - -# pointers to the phase blocks -loop_ _pd_phase_block_id - 2016-09-21T20:35|2_phase1|Keith_Taddei|| -# pointers to the diffraction patterns -loop_ _pd_block_diffractogram_id - ? - -# Information for phase 1 -data_2_phase_1 - -_pd_block_id - 2016-09-21T20:35|2_phase1|Keith_Taddei|| - -#============================================================================== -# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA - -_pd_char_particle_morphology ? - -_chemical_name_systematic -; ? -; -_chemical_name_common ? -_chemical_formula_moiety ? -_chemical_formula_structural ? -_chemical_formula_analytical ? -_chemical_melting_point ? -_chemical_compound_source ? # for minerals and - # natural products -_symmetry_space_group_name_Hall ? - -_exptl_crystal_F_000 ? -_exptl_crystal_density_diffrn ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_method ? - -_cell_measurement_temperature ? - -_cell_special_details -; ? -; - -_geom_special_details ? - -# The following item identifies the program(s) used (if appropriate). -_computing_structure_solution ? - -#============================================================================== - -# 8. Phase information from GSAS - -_pd_phase_name - "from C:/GSAS/MyWork/SrNaFeAs/Base/11bm/7.cif" -_cell_length_a 5.56067000 -_cell_length_b 5.54771583 -_cell_length_c 12.3350210 -_cell_angle_alpha 90.0 -_cell_angle_beta 90.0 -_cell_angle_gamma 90.0 -_cell_volume 373.101(6) -_symmetry_cell_setting orthorhombic -_symmetry_space_group_name_H-M "F m m m" -loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz - 1 +x,+y,+z - 2 -x,+y,+z - 3 +x,-y,+z - 4 -x,-y,+z - -1 -x,-y,-z - -2 +x,-y,-z - -3 -x,+y,-z - -4 +x,+y,-z - 101 +x,+y+1/2,+z+1/2 - 102 -x,+y+1/2,+z+1/2 - 103 +x,-y+1/2,+z+1/2 - 104 -x,-y+1/2,+z+1/2 - -101 -x,-y+1/2,-z+1/2 - -102 +x,-y+1/2,-z+1/2 - -103 -x,+y+1/2,-z+1/2 - -104 +x,+y+1/2,-z+1/2 - 201 +x+1/2,+y,+z+1/2 - 202 -x+1/2,+y,+z+1/2 - 203 +x+1/2,-y,+z+1/2 - 204 -x+1/2,-y,+z+1/2 - -201 -x+1/2,-y,-z+1/2 - -202 +x+1/2,-y,-z+1/2 - -203 -x+1/2,+y,-z+1/2 - -204 +x+1/2,+y,-z+1/2 - 301 +x+1/2,+y+1/2,+z - 302 -x+1/2,+y+1/2,+z - 303 +x+1/2,-y+1/2,+z - 304 -x+1/2,-y+1/2,+z - -301 -x+1/2,-y+1/2,-z - -302 +x+1/2,-y+1/2,-z - -303 -x+1/2,+y+1/2,-z - -304 +x+1/2,+y+1/2,-z - -# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS - - -loop_ - _atom_site_type_symbol - _atom_site_label - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - _atom_site_thermal_displace_type - _atom_site_U_iso_or_equiv - _atom_site_symmetry_multiplicity -Sr -Sr1 0.0 0.0 0.0 1.0 Uiso 0.00521(25) 4 -Fe -Fe1 0.25 0.25 0.25 1.0 Uiso 0.00111(7) 8 -As -As1 0.0 0.0 0.36046(9) 1.0 Uiso 0.00132(12) 8 - -loop_ _atom_type_symbol - _atom_type_number_in_cell - Sr 4.0 - Fe 8.0 - As 8.0 - -# If you change Z, be sure to change all 3 of the following -_chemical_formula_sum "As Fe Na0.14 Sr0.35" -_chemical_formula_weight 165.21 -_cell_formula_units_Z 8 - -# MOLECULAR GEOMETRY - -loop_ - _geom_bond_atom_site_label_1 - _geom_bond_atom_site_label_2 - _geom_bond_distance - _geom_bond_site_symmetry_1 - _geom_bond_site_symmetry_2 - _geom_bond_publ_flag - ? ? ? ? ? ? - -loop_ - _geom_angle_atom_site_label_1 - _geom_angle_atom_site_label_2 - _geom_angle_atom_site_label_3 - _geom_angle - _geom_angle_site_symmetry_1 - _geom_angle_site_symmetry_2 - _geom_angle_site_symmetry_3 - _geom_angle_publ_flag - ? ? ? ? ? ? ? ? -#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--# diff --git a/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_tetragonal.cif b/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_tetragonal.cif deleted file mode 100644 index 1d4eb8a..0000000 --- a/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_tetragonal.cif +++ /dev/null @@ -1,105 +0,0 @@ -#(C) 2016 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved. -data_192300-ICSD -_database_code_ICSD 192300 -_audit_creation_date 2015-02-01 -_chemical_name_systematic 'Barium sodium iron arsenide (0.7/0.3/2/2)' -_chemical_formula_structural '(Ba0.7 Na0.3) Fe2 As2' -_chemical_formula_sum 'As2 Ba0.7 Fe2 Na0.3' -_chemical_name_structure_type BaZn2P2 -_exptl_crystal_density_diffrn 6.07 -_cell_measurement_temperature 4. -_publ_section_title -'Structural, magnetic, and superconducting properties of Ba1-x Nax Fe2 As2' -loop_ -_citation_id -_citation_journal_full -_citation_year -_citation_journal_volume -_citation_page_first -_citation_page_last -_citation_journal_id_ASTM -primary 'Physical Review, Serie 3. B - Condensed Matter (18,1978-)' 2013 88 -094510-1 094510-8 PRBMDO -loop_ -_publ_author_name -'Avci, S.' -'Allred, J.M.' -'Chmaissem, O.' -'Chung, D.Y.' -'Rosenkranz, S.' -'Schlueter, J.A.' -'Claus, H.' -'Daoud-Aladine, A.' -'Khalyavin, D.D.' -'Manuel, P.' -'Llobet, A.' -'Suchomel, M.R.' -'Kanatzidis, M.G.' -'Osborn, R.' -_cell_length_a 3.93(2) -_cell_length_b 3.93(2) -_cell_length_c 12.37(6) -_cell_angle_alpha 90. -_cell_angle_beta 90. -_cell_angle_gamma 90. -_cell_volume 199.57 -_cell_formula_units_Z 2 -_symmetry_space_group_name_H-M 'I 4/m m m' -_symmetry_Int_Tables_number 139 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz -1 'y, x, -z' -2 '-y, -x, -z' -3 '-y, x, -z' -4 'y, -x, -z' -5 '-x, y, -z' -6 'x, -y, -z' -7 'x, y, -z' -8 '-x, -y, -z' -9 '-y, -x, z' -10 'y, x, z' -11 'y, -x, z' -12 '-y, x, z' -13 'x, -y, z' -14 '-x, y, z' -15 '-x, -y, z' -16 'x, y, z' -17 'y+1/2, x+1/2, -z+1/2' -18 '-y+1/2, -x+1/2, -z+1/2' -19 '-y+1/2, x+1/2, -z+1/2' -20 'y+1/2, -x+1/2, -z+1/2' -21 '-x+1/2, y+1/2, -z+1/2' -22 'x+1/2, -y+1/2, -z+1/2' -23 'x+1/2, y+1/2, -z+1/2' -24 '-x+1/2, -y+1/2, -z+1/2' -25 '-y+1/2, -x+1/2, z+1/2' -26 'y+1/2, x+1/2, z+1/2' -27 'y+1/2, -x+1/2, z+1/2' -28 '-y+1/2, x+1/2, z+1/2' -29 'x+1/2, -y+1/2, z+1/2' -30 '-x+1/2, y+1/2, z+1/2' -31 '-x+1/2, -y+1/2, z+1/2' -32 'x+1/2, y+1/2, z+1/2' -loop_ -_atom_type_symbol -_atom_type_oxidation_number -Sr2+ 2 -Na1+ 1 -Fe2+ 2.15 -As3- -3 -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_symmetry_multiplicity -_atom_site_Wyckoff_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_B_iso_or_equiv -_atom_site_occupancy -_atom_site_attached_hydrogens -Sr1 Sr 2 a 0 0 0 0.5 1. 0 -Fe1 Fe 4 d 0 0.5 0.25 0.5 1. 0 -As1 As 4 e 0 0 0.360(17) 0.5 1. 0 -#End of TTdata_192300-ICSD diff --git a/docs/examples/pdf/ch07StructuralPhaseTransitions/solutions/diffpy-cmi/fitTSeries.py b/docs/examples/pdf/ch07StructuralPhaseTransitions/solutions/diffpy-cmi/fitTSeries.py deleted file mode 100644 index 654c50e..0000000 --- a/docs/examples/pdf/ch07StructuralPhaseTransitions/solutions/diffpy-cmi/fitTSeries.py +++ /dev/null @@ -1,382 +0,0 @@ -"""Please see notes in Chapter 8 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 SrFe2As2. It is the same refinement as is done using -PDFgui in this chapter of the book, only this time using Diffpy-CMI. -""" - -# 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.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 (.cif) files are located. -PWD = Path(__file__).parent.absolute() -DPATH = PWD.parent.parent / "data" - -# 3: Give an identifying name for the refinement. -FIT_ID_BASE = "Fit_SrFe2As2_" - -# 4: Specify the names of the input PDF and cif files. -GR_NAME_BASE = "SrFe2As2_" -CIF_NAME_BASE = GR_NAME_BASE - - -# Experimental PDF Config ###################### -# 6: 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. -# Note here, we do our fitting over a coarser r-step to speed things up. -PDF_RMIN = 1.5 -PDF_RMAX = 50 -PDF_RSTEP = 0.07 -QMAX = 25 -QMIN = 0.1 - -# PDF initialize refinable variables ############# -# 7: In this case, initial values for the tetragonal lattice -# parameters and ADPs will be taken directly from the .cif -# structure, so we don't need to specify them here. -SCALE_I = 0.4 -DELTA2_I = 1.6 - -# 8: Instrumental will be fixed based on values obtained from a -# separate calibration step. These are hard-coded here. -QDAMP_I = 0.0349 -QBROAD_I = 0.0176 - -# If we want to run using multiprocessors, we can switch this to 'True'. -# This requires that the 'psutil' python package installed. -RUN_PARALLEL = False - -# These are options to make the 'least_squares' function a bit -# less picky about when we have reached a converged fit -OPTI_OPTS = {"ftol": 1e-3, "gtol": 1e-5, "xtol": 1e-4} - -# This flag turns off showing the plot between each temperature step. -# If we turn this on, the script will wait for you to close the plot -# between each temperature step. -SHOW_PLOT = 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. - """ - # 9: Create a CIF file parsing object, and use it to parse out - # relevant info and load the structure in the CIF file. This - # includes the space group of the structure. We need this so we - # can constrain the structure parameters later on. - p_cif = getParser("cif") - stru1 = p_cif.parseFile(cif_path) - sg = p_cif.spacegroup.short_name - - # 10: 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) - - # 11: Create a PDF Generator object for a periodic structure model. - generator_crystal1 = PDFGenerator("G1") - generator_crystal1.setStructure(stru1, periodic=True) - - # 12: 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 - except ImportError: - print( - "\nYou don't appear to have the necessary packages for " - "parallelization" - ) - 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) - - # 13: Set the Fit Contribution profile to the Profile object. - contribution.setProfile(profile, xname="r") - - # 14: Set an equation, based on your PDF generators. This is - # again a simple case, with only a scale and a single PDF generator. - contribution.setEquation("s1*G1") - - # 15: Create the Fit Recipe object that holds all the details of the fit. - recipe = FitRecipe() - recipe.addContribution(contribution) - - # 16: 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) - - # 17: Add, initialize, and tag the scale variable. - recipe.addVar(contribution.s1, SCALE_I, tag="scale") - - # 18: Use the srfit function constrainAsSpaceGroup to constrain - # the lattice, ADP parameters, and atomic positions according to - # the space group. - spacegroupparams = constrainAsSpaceGroup(generator_crystal1.phase, sg) - for par in spacegroupparams.latpars: - recipe.addVar(par, fixed=False, tag="lat") - for par in spacegroupparams.adppars: - recipe.addVar(par, fixed=False, tag="adp") - for par in spacegroupparams.xyzpars: - recipe.addVar(par, fixed=False, tag="xyz") - - # 19: Add delta, but not instrumental parameters to Fit Recipe. - recipe.addVar( - generator_crystal1.delta2, name="Delta2", value=DELTA2_I, tag="d2" - ) - - return recipe - - # End of function - - -# 20: 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! - if SHOW_PLOT: - plt.show() - - # Let's save the figure! - fig.savefig(fig_name.parent / f"{fig_name.name}.pdf", format="pdf") - - # End of function - - -# 21: 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() - - # 22: Search our data path for all the .gr files matching a pattern - data_files = list(DPATH.glob(f"*{GR_NAME_BASE}*.gr")) - - # 23: Parse out the temperature from each file name. - temps = [t.stem for t in data_files] - temps = [t.split("_")[1].strip("K") for t in temps] - temps = [int(t) for t in temps] - - # 24: We should sort our data files and temperatures in some - # meaningful way! - temps, data_files = zip(*sorted(zip(temps, data_files), reverse=True)) - - # 25: Search our data path for all the .cif files matching a pattern - cif_files = list(DPATH.glob(f"*{CIF_NAME_BASE}*.cif")) - - # 26: Since we want to test two different structures, we will loop on each - # .cif file we've found - for cif in cif_files: - # 27: Here we load in the cif file, and get a string that represents - # the structure. - # Specifically, the short space group name. We need to replace any - # "/" with something else, as this will cause issues with naming. - p_cif = getParser("cif") - p_cif.parseFile(str(cif)) - stru_type = p_cif.spacegroup.short_name.replace("/", "_on_") - - # 28: We make our recipe with the first temperature/PDF file - # on the list. - recipe = make_recipe(str(cif), data_files[0]) - - # Tell the Fit Recipe we want to write the maximum amount of - # information to the terminal during fitting. - recipe.fithooks[0].verbose = 3 - - # 29: Inside our loop on the different structure files, - # we will also loop over all the temperatures and PDF files. - for file, temp in zip(data_files, temps): - # 30: We are going to programmatically create a name for our fit, - # Which will include the temperature as well as the structure type. - basename = f"{FIT_ID_BASE}{stru_type}_{temp}K" - print(basename) - - # 31: For each temperature, we will need to create a new profile, - # set this profile in our recipe, and then tell this profile which - # range to - # fit over. - profile = Profile() - parser = PDFParser() - parser.parseFile(file) - profile.loadParsedData(parser) - recipe.crystal.setProfile(profile) - recipe.crystal.profile.setCalculationRange( - xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP - ) - - # 32: As before, we fix all parameters, create a list of tags and, - # loop over them refining sequentially. - recipe.fix("all") - tags = ["lat", "scale", "adp", "xyz", "d2", "all"] - for tag in tags: - recipe.free(tag) - least_squares( - recipe.residual, recipe.values, x_scale="jac", **OPTI_OPTS - ) - - # 33: Write the fitted data to a file. - profile = recipe.crystal.profile - profile.savetxt(fitdir / f"{basename}.fit") - - # 34: Print the fit results to the terminal. - res = FitResults(recipe) - res.printResults() - - # 35: Write the fit results to a file. - header = "crystal_HF.\n" - res.saveResults(resdir / f"{basename}.res", header=header) - - # 36: 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/ch08NPRefinement/data/CdSe-1.gr b/docs/examples/pdf/ch08NPRefinement/data/CdSe-1.gr deleted file mode 100644 index b533717..0000000 --- a/docs/examples/pdf/ch08NPRefinement/data/CdSe-1.gr +++ /dev/null @@ -1,5008 +0,0 @@ -composition = Cd Se -qmin = 1.0 -qmax = 19 - -#### start data -#S 1 -#L r($\AA$) G($\AA^{-2}$) -0.000000000000000000e+00 0.000000000000000000e+00 -1.000000000000000021e-02 7.178627345070223622e-04 -2.000000000000000042e-02 1.407225375827857779e-03 -2.999999999999999889e-02 2.040473104064419521e-03 -4.000000000000000083e-02 2.583743155090645945e-03 -5.000000000000000278e-02 3.027628094008305137e-03 -5.999999999999999778e-02 3.342358906417980304e-03 -7.000000000000000666e-02 3.514829724595472729e-03 -8.000000000000000167e-02 3.550359270287537037e-03 -8.999999999999999667e-02 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-2.542302780622197715e-03 -4.987000000000000455e+01 -2.208896777642099709e-03 -4.988000000000000256e+01 -1.823070659958196584e-03 -4.989000000000000057e+01 -1.400807546062485384e-03 -4.989999999999999858e+01 -9.502657197840359187e-04 -4.991000000000000369e+01 -4.870647468003000370e-04 -4.992000000000000171e+01 -2.373307039220970503e-05 -4.992999999999999972e+01 4.241724077506390297e-04 -4.993999999999999773e+01 8.468645615082300102e-04 -4.995000000000000284e+01 1.232203494803204560e-03 -4.996000000000000085e+01 1.564739539227073904e-03 -4.996999999999999886e+01 1.843103354889956847e-03 -4.998000000000000398e+01 2.054146492911863419e-03 -4.999000000000000199e+01 2.192565139272937419e-03 -5.000000000000000000e+01 2.262162251464321008e-03 diff --git a/docs/examples/pdf/ch08NPRefinement/data/CdSe-Wurtzite.cif b/docs/examples/pdf/ch08NPRefinement/data/CdSe-Wurtzite.cif deleted file mode 100644 index 18b06a8..0000000 --- a/docs/examples/pdf/ch08NPRefinement/data/CdSe-Wurtzite.cif +++ /dev/null @@ -1,37 +0,0 @@ -data_41491-ICSD -_audit_creation_method 'generated by CrystalMaker X for macOS' -_cell_length_a 4.3 -_cell_length_b 4.3 -_cell_length_c 7.0 -_cell_angle_alpha 90.000000 -_cell_angle_beta 90.000000 -_cell_angle_gamma 120.000000 - -_symmetry_space_group_name_H-M 'P 63 m c' - -loop_ -_symmetry_equiv_pos_as_xyz -'+x,+y,+z' -'-y,+x-y,+z' -'-x+y,-x,+z' -'-x,-y,1/2+z' -'+y,-x+y,1/2+z' -'+x-y,+x,1/2+z' -'-y,-x,+z' -'-x+y,+y,+z' -'+x,+x-y,+z' -'+y,+x,1/2+z' -'+x-y,-y,1/2+z' -'-x,-x+y,1/2+z' - -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_U_iso_or_equiv -_atom_site_adp_type -_atom_site_occupancy - Cd1 Cd 0.66667 0.33333 0.0 0.005 Uiso 1 - Se1 Se 0.66667 0.33333 0.375 0.005 Uiso 1 diff --git a/docs/examples/pdf/ch08NPRefinement/data/CdSe-Zincblende.cif b/docs/examples/pdf/ch08NPRefinement/data/CdSe-Zincblende.cif deleted file mode 100644 index b78fa43..0000000 --- a/docs/examples/pdf/ch08NPRefinement/data/CdSe-Zincblende.cif +++ /dev/null @@ -1,121 +0,0 @@ -data_41528-ICSD -_audit_creation_method 'generated by CrystalMaker X for macOS' -_cell_length_a 6.1 -_cell_length_b 6.1 -_cell_length_c 6.1 -_cell_angle_alpha 90.000000 -_cell_angle_beta 90.000000 -_cell_angle_gamma 90.000000 - -_symmetry_space_group_name_H-M 'F -4 3 m' - -loop_ -_symmetry_equiv_pos_as_xyz -'+x,+y,+z' -'+z,+x,+y' -'+y,+z,+x' -'-y,+x,-z' -'-x,+z,-y' -'-z,+y,-x' -'+x,-y,-z' -'+z,-x,-y' -'+y,-z,-x' -'-y,-x,+z' -'-x,-z,+y' -'-z,-y,+x' -'-x,+y,-z' -'-z,+x,-y' -'-y,+z,-x' -'+y,+x,+z' -'+x,+z,+y' -'+z,+y,+x' -'-x,-y,+z' -'-z,-x,+y' -'-y,-z,+x' -'+y,-x,-z' -'+x,-z,-y' -'+z,-y,-x' -'+x,1/2+y,1/2+z' -'1/2+x,1/2+y,+z' -'1/2+x,+y,1/2+z' -'+z,1/2+x,1/2+y' -'1/2+z,1/2+x,+y' -'1/2+z,+x,1/2+y' -'+y,1/2+z,1/2+x' -'1/2+y,1/2+z,+x' -'1/2+y,+z,1/2+x' -'-y,1/2+x,1/2-z' -'1/2-y,1/2+x,-z' -'1/2-y,+x,1/2-z' -'-x,1/2+z,1/2-y' -'1/2-x,1/2+z,-y' -'1/2-x,+z,1/2-y' -'-z,1/2+y,1/2-x' -'1/2-z,1/2+y,-x' -'1/2-z,+y,1/2-x' -'+x,1/2-y,1/2-z' -'1/2+x,1/2-y,-z' -'1/2+x,-y,1/2-z' -'+z,1/2-x,1/2-y' -'1/2+z,1/2-x,-y' -'1/2+z,-x,1/2-y' -'+y,1/2-z,1/2-x' -'1/2+y,1/2-z,-x' -'1/2+y,-z,1/2-x' -'-y,1/2-x,1/2+z' -'1/2-y,1/2-x,+z' -'1/2-y,-x,1/2+z' -'-x,1/2-z,1/2+y' -'1/2-x,1/2-z,+y' -'1/2-x,-z,1/2+y' -'-z,1/2-y,1/2+x' -'1/2-z,1/2-y,+x' -'1/2-z,-y,1/2+x' -'-x,1/2+y,1/2-z' -'1/2-x,1/2+y,-z' -'1/2-x,+y,1/2-z' -'-z,1/2+x,1/2-y' -'1/2-z,1/2+x,-y' -'1/2-z,+x,1/2-y' -'-y,1/2+z,1/2-x' -'1/2-y,1/2+z,-x' -'1/2-y,+z,1/2-x' -'+y,1/2+x,1/2+z' -'1/2+y,1/2+x,+z' -'1/2+y,+x,1/2+z' -'+x,1/2+z,1/2+y' -'1/2+x,1/2+z,+y' -'1/2+x,+z,1/2+y' -'+z,1/2+y,1/2+x' -'1/2+z,1/2+y,+x' -'1/2+z,+y,1/2+x' -'-x,1/2-y,1/2+z' -'1/2-x,1/2-y,+z' -'1/2-x,-y,1/2+z' -'-z,1/2-x,1/2+y' -'1/2-z,1/2-x,+y' -'1/2-z,-x,1/2+y' -'-y,1/2-z,1/2+x' -'1/2-y,1/2-z,+x' -'1/2-y,-z,1/2+x' -'+y,1/2-x,1/2-z' -'1/2+y,1/2-x,-z' -'1/2+y,-x,1/2-z' -'+x,1/2-z,1/2-y' -'1/2+x,1/2-z,-y' -'1/2+x,-z,1/2-y' -'+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_U_iso_or_equiv -_atom_site_adp_type -_atom_site_occupancy - Cd1 Cd 0.0 0.0 0.0 0.005 Uiso 1 - Se1 Se 0.25 0.25 0.25 0.005 Uiso 1 diff --git a/docs/examples/pdf/ch08NPRefinement/data/CdSe-bulk.gr b/docs/examples/pdf/ch08NPRefinement/data/CdSe-bulk.gr deleted file mode 100644 index a5803a8..0000000 --- a/docs/examples/pdf/ch08NPRefinement/data/CdSe-bulk.gr +++ /dev/null @@ -1,5008 +0,0 @@ -composition = Cd Se -qmin = 1.0 -qmax = 19 - -#### start data -#S 1 -#L r($\AA$) G($\AA^{-2}$) -0.000000000000000000e+00 0.000000000000000000e+00 -1.000000000000000021e-02 -2.880969583425974090e-02 -2.000000000000000042e-02 -5.664118062382075131e-02 -2.999999999999999889e-02 -8.254257455423169576e-02 -4.000000000000000083e-02 -1.053374161596765529e-01 -5.000000000000000278e-02 -1.246825429570212196e-01 -5.999999999999999778e-02 -1.395115963888333976e-01 -7.000000000000000666e-02 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b/docs/examples/pdf/ch08NPRefinement/solutions/diffpy-cmi/fitCdSeNP.py deleted file mode 100644 index bdacb52..0000000 --- a/docs/examples/pdf/ch08NPRefinement/solutions/diffpy-cmi/fitCdSeNP.py +++ /dev/null @@ -1,660 +0,0 @@ -"""Please see notes in Chapter 9 of the 'PDF to the People' book for -additional explanation of the code. - -This Diffpy-CMI script will carry out a structural refinement of various -measured PDFs from CdSe nanoparticles. It is the same refinements as -are done using PDFgui in this chapter of the book, only this time using -Diffpy-CMI. -""" - -# 1: Import relevant system packages that we will need... -from pathlib import Path - -import matplotlib.pyplot as plt -import numpy as np -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 - -# Config ############################## -# 2: Give a file path to where your pdf (.gr) and (.cif) files are located. -PWD = Path(__file__).parent.absolute() -DPATH = PWD.parent.parent / "data" - -# 3: Give an identifying name for the refinement. -FIT_ID_BASE = "Fit_CdSe" - -# 4: Specify the names of the input PDF file. -GR_NAME_SEARCH_STRING = "CdSe" - -# 5: Specify the filename for the structure we'd like to use. -STRU_FILE_SEARCH_STRING = GR_NAME_SEARCH_STRING - - -# Experimental PDF Config ###################### -# 6: 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 = 0.5 -PDF_RMAX = 40 -PDF_RSTEP = 0.01 -QMAX = 19 -QMIN = 1.0 - -# PDF initialize refinable variables ############# -# 7: In this case, initial values for the lattice parameters -# and ADPs, for both phases, will be taken directly from -# the .cif structures. -SCALE_I = 0.1 -DELTA2_I = 5 -PSIZE_I = 40 -UISO_I = 0.01 -SCALE_PHASE_I = 0.50 -DATA_SCALE_I = SCALE_I - - -# 8: Instrumental will be fixed based on values obtained from a -# separate calibration step. These are hard-coded here. -QDAMP = 0.058 -QBROAD = 0.0 - -RUN_PARALLEL = False -OPTI_OPTS = {"ftol": 1e-3, "gtol": 1e-5, "xtol": 1e-4} -SHOW_PLOT = False - - -# Functions that will carry out the refinement ################## -# 9: Make the recipe that the fit will follow. -# Here we create a function to make a recipe designed to fit our -# data using one phase. -def make_recipe_one_phase(cif_path, dat_path, adp_iso=True): - """Creates and returns a Fit Recipe object using just one phase. - - Parameters - ---------- - cif_path : string, The location and filename of the structure - XYZ file to load - dat_path : string, The full path to the PDF data to be fit. - adp_iso : bool, specifying if ADPs are isotropic (True) or - anisotropic (False). - - 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" int our equation. This new term - # incorporates damping to our PDF to model the effect of - # finite crystallite size. - # In this case we use a function which models a spherical NP. - 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 - generator_crystal1.qbroad.value = QBROAD - 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") - recipe.addVar( - generator_crystal1.delta2, name="Delta2", value=DELTA2_I, tag="d2" - ) - - # 19: Now, we want to have one behavior if we desire isotropic ADPs - # and another behavior if we desire anistropic ADPs. To achieve this we - # use our 'adp_iso' argument and an 'if..else' statement. - if adp_iso: - # 20: We explicitly want to tell our structure to not allow anisotropy. - # We pass in the boolean 'False' to the anisotropy attribute - # of the structure. - stru1.anisotropy = False - # 21: Use the srfit function constrainAsSpaceGroup to constrain - # the lattice and atomic positions according to the space group. - # Note we do not include ADPs in the following. - spacegroupparams = constrainAsSpaceGroup( - generator_crystal1.phase, sg, constrainadps=False - ) - - for par in spacegroupparams.latpars: - recipe.addVar(par, fixed=False, tag="lat") - for par in spacegroupparams.xyzpars: - recipe.addVar(par, fixed=False, tag="xyz") - - # 22: We create the variables of isotropic ADP and assign the initial - # value to them, - # specified above. In this portion of the 'if' statement, we use - # isotropic ADP for all atoms - cd_uiso = recipe.newVar("Cd_Uiso", value=UISO_I, tag="adp") - se_uiso = recipe.newVar("Se_Uiso", value=UISO_I, tag="adp") - - # 23: For all atoms in the structure model, we constrain their - # Uiso according to their species. - atoms = generator_crystal1.phase.getScatterers() - for atom in atoms: - if atom.element == "Cd": - recipe.constrain(atom.Uiso, cd_uiso) - elif atom.element == "Se": - recipe.constrain(atom.Uiso, se_uiso) - - # 24: Now, we want to have one behavior if we desire isotropic ADPs - # and another behavior if we desire anistropic ADPs. To achieve this we - # use our 'adp_iso' argument and an 'if..else' statement. - else: - # 25: We explicitly want to tell our structure to allow anisotropy. - # We pass in the boolean 'True' to the anisotropy attribute of - # the structure. - stru1.anisotropy = True - - # 26: Use the srfit function constrainAsSpaceGroup to constrain - # the lattice and atomic positions according to the space group. - # Note we do include ADPs in the following. - spacegroupparams = constrainAsSpaceGroup(generator_crystal1.phase, sg) - - for par in spacegroupparams.latpars: - recipe.addVar(par, fixed=False, tag="lat") - for par in spacegroupparams.adppars: - recipe.addVar(par, fixed=False, tag="adp") - for par in spacegroupparams.xyzpars: - recipe.addVar(par, fixed=False, tag="xyz") - - # 27: Return the Fit Recipe object to be optimized - return recipe - - # End of function - - -# 28: Make the recipe that the fit will follow. -# Here we create a second function to make a recipe designed to fit our -# data using two phases. -def make_recipe_two_phase(cif_path1, cif_path2, dat_path): - """Creates and returns a Fit Recipe object using two phases. - - Parameters - ---------- - cif_path1 : string, The location and filename of the first structure - cif file to load - cif_path2 : string, The location and filename of the second 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 dat_path - and structure paths provided. - """ - # 29: Create a CIF file parsing object, parse and load the structure, and - # grab the space group name for the first structure. - p_cif1 = getParser("cif") - stru1 = p_cif1.parseFile(cif_path1) - sg1 = p_cif1.spacegroup.short_name - - # 30: Create a CIF file parsing object, parse and load the structure, and - # grab the space group name for the second structure. - p_cif2 = getParser("cif") - stru2 = p_cif2.parseFile(cif_path2) - sg2 = p_cif2.spacegroup.short_name - - # 31: 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) - - # 32: Create a PDF Generator object for a periodic structure model - # of phase 1. - generator_crystal1 = PDFGenerator("G1") - generator_crystal1.setStructure(stru1, periodic=True) - - # 33: Create a PDF Generator object for a periodic structure model - # of phase 2. - generator_crystal2 = PDFGenerator("G2") - generator_crystal2.setStructure(stru2, periodic=True) - - # 33: Make convenient lists of the generators and space group names - generators = [generator_crystal1, generator_crystal2] - sgs = [sg1, sg2] - - # 34: Create a Fit Contribution objects, one for each phase. This is new, - # as we need to tell the Fit Contribution about BOTH the phase - # represented by "generator_crystal1" AND the phase represented - # by "generator_crystal2". - contribution = FitContribution("crystal") - contribution.addProfileGenerator(generator_crystal1) - contribution.addProfileGenerator(generator_crystal2) - - # 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" - ) - - # 35: Set the Fit Contribution profile to the Profile object. - contribution.setProfile(profile, xname="r") - - # 36: Set an equation, based on your PDF generators. Here we add an - # extra layer of complexity, incorporating "f" int our equation. - # This new term incorporates damping to our PDF to model the - # effect of finite crystallite size. - # In this case we use a function which models a spherical NP. - # We use the same function for each phase. - contribution.registerFunction(sphericalCF, name="f") - contribution.setEquation("data_scale*(s1*G1*f + (1.0-s1)*G2*f)") - - # 37: Create the Fit Recipe object that holds all the details of the fit. - recipe = FitRecipe() - recipe.addContribution(contribution) - - # 38: Add, initialize, and tag both scale parameters, the crystal size - # parameter, - # and a correlated motion parameter. We will use one correlated motion - # parameter across both phases. - recipe.addVar(contribution.s1, SCALE_PHASE_I, tag="phase_scale") - recipe.addVar(contribution.data_scale, DATA_SCALE_I, tag="scale") - recipe.addVar(contribution.psize, PSIZE_I, tag="psize") - delta2 = recipe.newVar("Delta2", value=DELTA2_I, tag="d2") - - # 39: restrain our new parameters. - recipe.restrain("data_scale", lb=0.0, scaled=True, sig=0.00001) - - recipe.restrain("s1", lb=0.0, ub=1.0, scaled=True, sig=0.00001) - - recipe.restrain("psize", lb=0.0, scaled=True, sig=0.00001) - - # 40: Initialize the instrument parameters, Q_damp and Q_broad, and - # assign Q_max and Q_min. - generator_crystal1.qdamp.value = QDAMP - generator_crystal1.qbroad.value = QBROAD - generator_crystal1.setQmax(QMAX) - generator_crystal1.setQmin(QMIN) - - # 41: We create the variables of ADP and assign the initial value to them, - # specified above. In this example, we use isotropic ADP for all atoms. - # We will use these across both phases - cd_uiso = recipe.newVar("Cd_Uiso", value=UISO_I, tag="adp") - se_uiso = recipe.newVar("Se_Uiso", value=UISO_I, tag="adp") - - # 42: Now, we loop over our list of generators and space groups - for generator, sg in zip(generators, sgs): - # 43: The minus sign '-' will cause problems in parameter naming, so - # we should remove it. - sg_clean = sg.replace("-", "") - - # 44: constrain the delta2 parameter of each generator according to - # our parameter - recipe.constrain(generator.delta2, delta2) - - # 45: turn off anisotropy - generator.phase.stru.anisotropy = False - - # 46: Use the srfit function constrainAsSpaceGroup to constrain - # the lattice, ADP parameters, and atomic positions according to the - # space group. - spacegroupparams = constrainAsSpaceGroup( - generator.phase, sg, constrainadps=False - ) - - for par in spacegroupparams.latpars: - recipe.addVar( - par, - name=f"{par.name}_phase_{sg_clean}", - fixed=False, - tag="lat", - ) - for par in spacegroupparams.xyzpars: - recipe.addVar( - par, - name=f"{par.name}_phase_{sg_clean}", - fixed=False, - tag="xyz", - ) - - # 47: We do not use the ADP portion of spacegroupparams, instead we - # add isotropic ADPs. We use one set across both phases. - atoms = generator.phase.getScatterers() - for atom in atoms: - if atom.element == "Cd": - recipe.constrain(atom.Uiso, cd_uiso) - elif atom.element == "Se": - recipe.constrain(atom.Uiso, se_uiso) - - # 48: Return the Fit Recipe object to be optimized - return recipe - - # End of function - - -# 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! - if SHOW_PLOT: - plt.show() - - # Let's save the figure! - fig.savefig(fig_name.parent / f"{fig_name.name}.pdf", format="pdf") - - # End of function - - -# 49: 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() - - # 50: Search our data path for all the .gr files matching a pattern - # and parse out an identifying string from each file name. - data_files = list(DPATH.glob(f"*{GR_NAME_SEARCH_STRING}*.gr")) - data_ids = [ff.stem.split("-")[-1] for ff in data_files] - - # 51: Search our data path for all the .cif files matching a pattern - # and parse out an identifying string from each file name. - stru_files = list(DPATH.glob(f"*{STRU_FILE_SEARCH_STRING}*.cif")) - stru_names = [ff.stem.split("-")[-1] for ff in stru_files] - - # 52: We want to handle both isotropic and anisotropic ADP constraints, - # so we create a list of strings to keep track of which case we are - # working on - adp_names = ["isotropic", "anisotropic"] - - # 53: We want to loop on all the PDF data files we found, and their - # associated identifying string. - for data_file, data_id in zip(data_files, data_ids): - - # 54: We are going to programmatically create a name for our fit, - # which will include the root base name we chose at the beginning - # of the script, as well as identifying string parsed out from - # the PDF data file. - basename = f"{FIT_ID_BASE}_{data_id}_two_phase" - print(basename) - - # 55: We call our two phase make recipe function to build our recipe. - # We do this outside our loop on structure files, because we need to - # include both our structure files here. - recipe = make_recipe_two_phase( - str(stru_files[0]), str(stru_files[1]), str(data_file) - ) - - # 56: As before, we fix all parameters, create a list of tags and, - # loop over them refining sequentially. - recipe.fix("all") - recipe.fithooks[0].verbose = 3 - tags = ["scale", "psize", "lat", "adp", "d2", "phase_scale", "all"] - for tag in tags: - recipe.free(tag) - least_squares( - recipe.residual, recipe.values, x_scale="jac", **OPTI_OPTS - ) - - # 57: Write the fitted data to a file. - profile = recipe.crystal.profile - profile.savetxt(fitdir / f"{basename}.fit") - - # 58: Print the fit results to the terminal. - res = FitResults(recipe) - res.printResults() - - # 59: Write the fit results to a file. - header = "crystal_HF.\n" - res.saveResults(resdir / f"{basename}.res", header=header) - - # 60: Write a plot of the fit to a (pdf) file. - plot_results(recipe, figdir / basename) - - # 61: Now we loop on every structure file we found as well as - # the identifying string we parsed from each file name. - for stru_file, stru_name in zip(stru_files, stru_names): - # 62: We loop over all type pf ADP symmetry constraints. - for adp_symm in adp_names: - - # 63: We are going to programmatically create a name for our - # fit, which will include the root base name we chose at the - # beginning of the script, the identifying string parsed out - # from the PDF data file, the structure we are using, and - # whether we are working in with isotropic or anisotropic - # constraints on our ADPs. - basename = ( - f"{FIT_ID_BASE}_{data_id}_{stru_name}_{adp_symm}_ADPs" - ) - print(basename) - - # 64: We call our single phase make recipe function to build - # our recipe. We do this inside our loop on structure files, - # so we we test each structure file separately. - # We also have a simple logic evaluation to decide what boolean - # to pass to our new 'adp_symm' argument. - recipe = make_recipe_one_phase( - str(stru_file), - str(data_file), - True if adp_symm == "isotropic" else False, - ) - - # 65: In some cases, the symmetry of the space group means that - # isotropic and anisotropic constraints on our ADPs yield - # essentially equivalent models. here, we check to see if all - # the ADP parameters in our fit are isotropic, - # and if we are attempting to use anisotropic, we skip the - # fitting. - recipe.fix("all") - recipe.free("adp") - if ( - np.all(["iso" in par for par in recipe.getNames()]) - and adp_symm == "anisotropic" - ): - continue - - # 66: As before, we fix all parameters, create a list of - # tags and, loop over them refining sequentially. - recipe.fix("all") - recipe.fithooks[0].verbose = 3 - tags = ["scale", "psize", "lat", "adp", "d2", "all"] - for tag in tags: - recipe.free(tag) - least_squares( - recipe.residual, - recipe.values, - x_scale="jac", - **OPTI_OPTS, - ) - - # 67: Write the fitted data to a file. - profile = recipe.crystal.profile - profile.savetxt(fitdir / f"{basename}.fit") - - # 68: Print the fit results to the terminal. - res = FitResults(recipe) - res.printResults() - - # 69: Write the fit results to a file. - header = "crystal_HF.\n" - res.saveResults(resdir / f"{basename}.res", header=header) - - # 70: 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/ch11ClusterXYZ/data/CdSe.gr b/docs/examples/pdf/ch11ClusterXYZ/data/CdSe.gr deleted file mode 100644 index e1d58f3..0000000 --- a/docs/examples/pdf/ch11ClusterXYZ/data/CdSe.gr +++ /dev/null @@ -1,5001 +0,0 @@ -0 0 -0.01 -5.70169e-05 -0.02 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4.557750 4.557750 -Cd 3.038500 3.038500 6.077000 -Cd 3.038500 6.077000 3.038500 -Cd 0.000000 6.077000 6.077000 -Se 4.557750 4.557750 7.596250 -Se 4.557750 7.596250 4.557750 -Cd 6.077000 6.077000 6.077000 -Se 1.519250 7.596250 7.596250 -Cd 6.077000 3.038500 9.115500 -Cd 6.077000 9.115500 3.038500 -Cd 3.038500 6.077000 9.115500 -Cd 3.038500 9.115500 6.077000 -Cd 0.000000 9.115500 9.115500 -Se 7.596250 7.596250 7.596250 -Se 4.557750 10.634800 7.596250 -Se 4.557750 7.596250 10.634800 -Se 7.596250 4.557750 10.634800 -Se 7.596250 10.634800 4.557750 -Cd 6.077000 9.115500 9.115500 -Cd 9.115500 6.077000 9.115500 -Cd 9.115500 9.115500 6.077000 -Cd 6.077000 6.077000 12.154000 -Cd 6.077000 12.154000 6.077000 -Se 1.519250 10.634800 10.634800 -Cd 9.115500 12.154000 3.038500 -Cd 3.038500 12.154000 9.115500 -Cd 3.038500 9.115500 12.154000 -Cd 9.115500 3.038500 12.154000 -Se 10.634800 10.634800 7.596250 -Se 10.634800 7.596250 10.634800 -Se 7.596250 10.634800 10.634800 -Cd 0.000000 12.154000 12.154000 -Se 7.596250 7.596250 13.673200 -Se 7.596250 13.673200 7.596250 -Cd 12.154000 9.115500 9.115500 -Cd 9.115500 12.154000 9.115500 -Cd 9.115500 9.115500 12.154000 -Se 4.557750 10.634800 13.673200 -Se 10.634800 4.557750 13.673200 -Se 4.557750 13.673200 10.634800 -Se 10.634800 13.673200 4.557750 -Cd 6.077000 12.154000 12.154000 -Cd 12.154000 6.077000 12.154000 -Cd 12.154000 12.154000 6.077000 -Cd 6.077000 9.115500 15.192500 -Cd 6.077000 15.192500 9.115500 -Cd 9.115500 6.077000 15.192500 -Cd 9.115500 15.192500 6.077000 -Se 1.519250 13.673200 13.673200 -Cd 12.154000 3.038500 15.192500 -Cd 12.154000 15.192500 3.038500 -Cd 3.038500 12.154000 15.192500 -Cd 3.038500 15.192500 12.154000 -Se 10.634800 10.634800 13.673200 -Se 10.634800 13.673200 10.634800 -Se 13.673200 10.634800 10.634800 -Se 7.596250 13.673200 13.673200 -Se 13.673200 7.596250 13.673200 -Se 13.673200 13.673200 7.596250 -Cd 12.154000 12.154000 12.154000 -Se 10.634800 7.596250 16.711800 -Se 7.596250 10.634800 16.711800 -Se 7.596250 16.711800 10.634800 -Se 10.634800 16.711800 7.596250 -Cd 0.000000 15.192500 15.192500 -Cd 12.154000 9.115500 15.192500 -Cd 12.154000 15.192500 9.115500 -Cd 9.115500 12.154000 15.192500 -Cd 15.192500 12.154000 9.115500 -Cd 9.115500 15.192500 12.154000 -Cd 15.192500 9.115500 12.154000 -Se 4.557750 16.711800 13.673200 -Se 4.557750 13.673200 16.711800 -Se 13.673200 4.557750 16.711800 -Se 13.673200 16.711800 4.557750 -Cd 6.077000 15.192500 15.192500 -Cd 15.192500 6.077000 15.192500 -Cd 9.115500 18.231001 9.115500 -Cd 15.192500 15.192500 6.077000 -Cd 9.115500 9.115500 18.231001 -Cd 6.077000 12.154000 18.231001 -Cd 6.077000 18.231001 12.154000 -Cd 12.154000 6.077000 18.231001 -Cd 12.154000 18.231001 6.077000 -Se 1.519250 16.711800 16.711800 -Cd 3.038500 18.231001 15.192500 -Cd 15.192500 18.231001 3.038500 -Cd 3.038500 15.192500 18.231001 -Cd 15.192500 3.038500 18.231001 -Cd 0.000000 18.231001 18.231001 diff --git a/docs/examples/pdf/ch11ClusterXYZ/solutions/diffpy-cmi/fitCdSeNP.py b/docs/examples/pdf/ch11ClusterXYZ/solutions/diffpy-cmi/fitCdSeNP.py deleted file mode 100644 index 98fdae0..0000000 --- a/docs/examples/pdf/ch11ClusterXYZ/solutions/diffpy-cmi/fitCdSeNP.py +++ /dev/null @@ -1,301 +0,0 @@ -# Please see notes in Chapter 12 of the "PDF to the People" book for further -# explanation of the code. -# -# This Diffpy-CMI script will carry out a discrete structural refinement of -# a measured PDF from atomically precise CdSe quantum dots using the Debye -# PDF Generator -# -# 1: Import packages that we will need -from pathlib import Path - -import matplotlib as mpl -import matplotlib.pyplot as plt -import numpy as np -from scipy.optimize import least_squares - -from diffpy.srfit.fitbase import ( - FitContribution, - FitRecipe, - FitResults, - Profile, -) -from diffpy.srfit.pdf import DebyePDFGenerator, PDFParser -from diffpy.structure import Structure - -# 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, similar -# to what you would name a fit tree in PDFGui. -FIT_ID = "CdSe_discrete" - -# 4: Specify the names of the input PDF and XYZ files. -GR_NAME = "CdSe.gr" -XYZ_NAME = "CdSe.xyz" - -# 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 = 20 -PDF_RSTEP = 0.01 -QMAX = 20 -QMIN = 1.0 - -# PDF initialize refinable variables ############# -# 6: We specify initial values for an isotropic expansion factor, -# scale, isotropic thermal parameters per element, and a -# correlated motion parameter -ZOOMSCALE_I = 1.0 -SCALE_I = 1.0 -UISO_Cd_I = 0.01 -UISO_Se_I = 0.01 -DELTA2_I = 5 - -# 7: We will give initial values for the instrumental parameters and -# keet them fixed during the refinement. -QDAMP_I = 0.06 -QBROAD_I = 0.00 - -RUN_PARALLEL = False - - -# Functions that will carry out the refinement ################## -# 8: Make the Fit Recipe object -def make_recipe(stru_path, dat_path): - """Creates and returns a Fit Recipe object. - - Parameters - ---------- - stru_path : string, The full path to the structure XYZ file to load. - dat_path : string, The full path to the PDF data to be fit. - - Returns - ---------- - fitrecipe : The initialized Fit Recipe object using the datname and - structure provided. - """ - - stru1 = Structure(filename=str(stru_path)) - - # 9: 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) - - # 10: Create a Debye PDF Generator object for the discrete structure model. - generator_cluster1 = DebyePDFGenerator("G1") - generator_cluster1.setStructure(stru1, periodic=False) - - # 11: Create a Fit Contribution object. - contribution = FitContribution("cluster") - contribution.addProfileGenerator(generator_cluster1) - - # If you have a multi-core computer (you probably do), - # run your refinement in parallel! - # Here we just make sure not to overload your CPUs. - if RUN_PARALLEL: - try: - import multiprocessing - from multiprocessing import Pool - - import psutil - except ImportError: - print( - "\nYou don't appear to have the necessary packages for " - "parallelization" - ) - 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_cluster1.parallel(ncpu=ncpu, mapfunc=pool.map) - # 12: Set the Fit Contribution profile to the Profile object. - contribution.setProfile(profile, xname="r") - - # 13: Set an equation, based on your PDF generators. - contribution.setEquation("s1*G1") - - # 14: Create the Fit Recipe object that holds all the details of the fit. - recipe = FitRecipe() - recipe.addContribution(contribution) - - # 15: Initialize the instrument parameters, Q_damp and Q_broad, and - # assign Q_max and Q_min. - generator_cluster1.qdamp.value = QDAMP_I - generator_cluster1.qbroad.value = QBROAD_I - generator_cluster1.setQmax(QMAX) - generator_cluster1.setQmin(QMIN) - - # 16: 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") - - # 17: Define a phase and lattice from the Debye PDF Generator - # object and assign an isotropic lattice expansion factor tagged - # "zoomscale" to the structure. - - phase_cluster1 = generator_cluster1.phase - - lattice1 = phase_cluster1.getLattice() - - recipe.newVar("zoomscale", ZOOMSCALE_I, tag="lat") - - recipe.constrain(lattice1.a, "zoomscale") - recipe.constrain(lattice1.b, "zoomscale") - recipe.constrain(lattice1.c, "zoomscale") - - # 18: Initialize an atoms object and constrain the isotropic - # Atomic Displacement Parameters (ADPs) per element. - - atoms1 = phase_cluster1.getScatterers() - - recipe.newVar("Cd_Uiso", UISO_Cd_I, tag="adp") - recipe.newVar("Se_Uiso", UISO_Se_I, tag="adp") - - for atom in atoms1: - if atom.element.title() == "Cd": - recipe.constrain(atom.Uiso, "Cd_Uiso") - elif atom.element.title() == "Se": - recipe.constrain(atom.Uiso, "Se_Uiso") - - # 19: Add and tag a variable for correlated motion effects - recipe.addVar( - generator_cluster1.delta2, name="CdSe_Delta2", value=DELTA2_I, tag="d2" - ) - - return recipe - - # End of function - - -def plot_results(recipe, figname): - """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 - figname : string, the location and name of the figure file to create - - Returns - ---------- - None - """ - r = recipe.cluster.profile.x - - g = recipe.cluster.profile.y - gcalc = recipe.cluster.profile.ycalc - diffzero = -0.65 * max(g) * np.ones_like(g) - diff = g - gcalc + diffzero - - mpl.rcParams.update(mpl.rcParamsDefault) - - fig, ax1 = plt.subplots(1, 1) - - ax1.plot( - r, - g, - ls="None", - marker="o", - ms=5, - mew=0.2, - mfc="None", - label="G(r) Data", - ) - - ax1.plot(r, gcalc, lw=1.3, label="G(r) Fit") - ax1.plot(r, diff, lw=1.2, label="G(r) diff") - ax1.plot(r, diffzero, lw=1.0, ls="--", c="black") - - ax1.set_xlabel(r"r($\mathrm{\AA}$)") - ax1.set_ylabel(r"G($\mathrm{\AA}$$^{-2}$)") - ax1.tick_params(axis="both", which="major", top=True, right=True) - - ax1.set_xlim(r[0], r[-1]) - ax1.legend() - - plt.tight_layout() - plt.show() - fig.savefig(figname.parent / f"{figname.name}.pdf", format="pdf") - - # End of function - - -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 / XYZ_NAME - - # 23: 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 - - recipe.fix("all") - - tags = ["lat", "scale", "adp", "d2", "all"] - for tag in tags: - recipe.free(tag) - least_squares(recipe.residual, recipe.values, x_scale="jac") - - # Write the fitted data to a file. - profile = recipe.cluster.profile - profile.savetxt(fitdir / f"{basename}.fit") - - # Print the fit results to the terminal. - res = FitResults(recipe) - res.printResults() - - # Write the fit results to a file. - header = "crystal_HF.\n" - res.saveResults(resdir / f"{basename}.res", header=header) - - # Write a plot of the fit to a (pdf) file. - plot_results(recipe, figdir / basename) - - # End of function - - -if __name__ == "__main__": - main() - -# End of file diff --git a/docs/examples/pdf/nanoparticle-fit/CdS.cif b/docs/examples/pdf/nanoparticle-fit/CdS.cif deleted file mode 100644 index 34fa965..0000000 --- a/docs/examples/pdf/nanoparticle-fit/CdS.cif +++ /dev/null @@ -1,69 +0,0 @@ -data_1011054 -_chemical_name_systematic 'Cadmium sulfide - $-alpha' -_chemical_name_mineral 'Greenockite' -_chemical_compound_source 'synthetic' -_chemical_formula_structural 'Cd S' -_chemical_formula_sum 'Cd S' -_publ_section_title -; -Ueber die Kristallstruktur des $-alpha- und $-beta Cd S, sowie des -Wurtzits. -; -loop_ -_publ_author_name - 'Ulrich, F' - 'Zachariasen, W' -_journal_name_full -; -Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, -Kristallchemie (-144,1977) -; -_journal_coden_ASTM ZEKGAX -_journal_volume 62 -_journal_year 1925 -_journal_page_first 260 -_journal_page_last 273 -_cell_length_a 4.15 -_cell_length_b 4.15 -_cell_length_c 6.737 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 100.5 -_cell_formula_units_Z 2 -_exptl_crystal_density_meas 4.82 -_symmetry_space_group_name_H-M 'P 63 m c' -_symmetry_Int_Tables_number 186 -_symmetry_cell_setting hexagonal -loop_ -_symmetry_equiv_pos_as_xyz - 'x,y,z' - '-y,x-y,z' - 'y-x,-x,z' - '-y,-x,z' - 'y-x,y,z' - 'x,x-y,z' - '-x,-y,1/2+z' - 'y,y-x,1/2+z' - 'x-y,x,1/2+z' - 'y,x,1/2+z' - 'x-y,-y,1/2+z' - '-x,y-x,1/2+z' -loop_ -_atom_type_symbol 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svn://www.crystallography.net/cod/cif/9/00/88/9008878.cif $ -#------------------------------------------------------------------------------ -# -# This file is available in the Crystallography Open Database (COD), -# http://www.crystallography.net/. The original data for this entry -# were provided the American Mineralogist Crystal Structure Database, -# http://rruff.geo.arizona.edu/AMS/amcsd.php -# -# The file may be used within the scientific community so long as -# proper attribution is given to the journal article from which the -# data were obtained. -# -data_9008878 -loop_ -_publ_author_name -'Wyckoff, R. W. G.' -_publ_section_title -; - Second edition. Interscience Publishers, New York, New York - Note: wurtzite structure -; -_journal_name_full 'Crystal Structures' -_journal_page_first 85 -_journal_page_last 237 -_journal_volume 1 -_journal_year 1963 -_chemical_formula_sum 'S Zn' -_chemical_name_mineral Wurtzite-2H -_space_group_IT_number 186 -_symmetry_space_group_name_Hall 'P 6c -2c' -_symmetry_space_group_name_H-M 'P 63 m c' -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_length_a 3.811 -_cell_length_b 3.811 -_cell_length_c 6.234 -_cell_volume 78.411 -_exptl_crystal_density_diffrn 4.128 -_cod_original_formula_sum 'Zn S' -_cod_database_code 9008878 -loop_ -_symmetry_equiv_pos_as_xyz -x,y,z --x,-x+y,1/2+z -x-y,x,1/2+z --y,-x,z --y,x-y,z -x-y,-y,1/2+z --x,-y,1/2+z -x,x-y,z --x+y,-x,z -y,x,1/2+z -y,-x+y,1/2+z --x+y,y,z -loop_ -_atom_site_label -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -Zn 0.33333 0.66667 0.00000 -S 0.33333 0.66667 0.38500 diff --git a/docs/examples/pdf/nanoparticle-fit/coreshellnp.py b/docs/examples/pdf/nanoparticle-fit/coreshellnp.py deleted file mode 100644 index 64da70a..0000000 --- a/docs/examples/pdf/nanoparticle-fit/coreshellnp.py +++ /dev/null @@ -1,196 +0,0 @@ -#!/usr/bin/env python -######################################################################## -# -# diffpy.srfit by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2011 The Trustees of Columbia University -# in the City of New York. All rights reserved. -# -# File coded by: Chris Farrow, Peng Tian -# -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE_DANSE.txt for license information. -# -######################################################################## -"""Refine the structure of a core-shell nanoparticle. - -This applies the characteristic function formalism described in -nppdfcrystal.py to the case of a spherical core-shell nanoparticle. The -modeling approach we use is to refine the core and shell as two -different phases, each with an appropriate characteristic function. -""" - -from pathlib import Path - -import matplotlib.pyplot as plt -from pyobjcryst import loadCrystal -from scipy.optimize import leastsq - -from diffpy.cmi.fit_tools import plot_results -from diffpy.srfit.fitbase import ( - FitContribution, - FitRecipe, - FitResults, - Profile, -) -from diffpy.srfit.pdf import PDFGenerator, PDFParser - -# Example Code - - -def make_recipe(stru1, stru2, datname): - """Create a fitting recipe for crystalline PDF data.""" - - # The Profile - profile = Profile() - - # Load data and add it to the profile - parser = PDFParser() - parser.parseFile(datname) - profile.loadParsedData(parser) - profile.setCalculationRange(xmin=1.5, xmax=45, dx=0.1) - - # The ProfileGenerator - # In order to fit the core and shell phases simultaneously, we must use two - # PDFGenerators. - # - # The generator for the CdS core. We call it "G_CdS" and will use this name - # later when we set the fitting equation in the FitContribution. - generator_cds = PDFGenerator("G_CdS") - generator_cds.setStructure(stru1) - generator_cds.setQmax(26) - generator_cds.qdamp.value = 0.0396 - # The generator for the ZnS shell. We call it "G_ZnS". - generator_zns = PDFGenerator("G_ZnS") - generator_zns.setStructure(stru2) - generator_zns.setQmax(26) - generator_zns.qdamp.value = 0.0396 - - # The FitContribution - # Add both generators and the profile to the FitContribution. - contribution = FitContribution("cdszns") - contribution.addProfileGenerator(generator_cds) - contribution.addProfileGenerator(generator_zns) - contribution.setProfile(profile, xname="r") - - # Set up the characteristic functions. We use a spherical CF for the core - # and a spherical shell CF for the shell. Since this is set up as two - # phases, we implicitly assume that the core-shell correlations contribute - # very little to the PDF. - from diffpy.srfit.pdf.characteristicfunctions import shellCF, sphericalCF - - contribution.registerFunction(sphericalCF, name="f_CdS") - contribution.registerFunction(shellCF, name="f_ZnS") - - # Write the fitting equation. We want to sum the PDFs from each phase and - # multiply it by a scaling factor. - contribution.setEquation("scale * (f_CdS * G_CdS + f_ZnS * G_ZnS)") - - # Make the FitRecipe and add the FitContribution. - recipe = FitRecipe() - recipe.addContribution(contribution) - - # Vary the inner radius and thickness of the shell. Constrain the core - # diameter to twice the shell radius. - recipe.addVar(contribution.radius, 15) - recipe.addVar(contribution.thickness, 11) - recipe.constrain(contribution.psize, "2 * radius") - - # Configure the fit variables - # Start by configuring the scale factor and resolution factors. - # We want the sum of the phase scale factors to be 1. - recipe.newVar("scale_CdS", 0.7) - recipe.constrain(generator_cds.scale, "scale_CdS") - recipe.constrain(generator_zns.scale, "1 - scale_CdS") - # We also want the resolution factor to be the same on each. - - # Vary the global scale as well. - recipe.addVar(contribution.scale, 0.3) - - # Now we can configure the structural parameters. We tag the different - # structural variables so we can easily turn them on and off in the - # subsequent refinement. - phase_cds = generator_cds.phase - for par in phase_cds.sgpars.latpars: - recipe.addVar(par, name=par.name + "_cds", tag="lat") - for par in phase_cds.sgpars.adppars: - recipe.addVar(par, 1, name=par.name + "_cds", tag="adp") - recipe.addVar(phase_cds.sgpars.xyzpars.z_1, name="z_1_cds", tag="xyz") - # Since we know these have stacking disorder, constrain the B33 adps for - # each atom type. - recipe.constrain("B33_1_cds", "B33_0_cds") - recipe.addVar(generator_cds.delta2, name="delta2_cds", value=5) - - phase_zns = generator_zns.phase - for par in phase_zns.sgpars.latpars: - recipe.addVar(par, name=par.name + "_zns", tag="lat") - for par in phase_zns.sgpars.adppars: - recipe.addVar(par, 1, name=par.name + "_zns", tag="adp") - recipe.addVar(phase_zns.sgpars.xyzpars.z_1, name="z_1_zns", tag="xyz") - recipe.constrain("B33_1_zns", "B33_0_zns") - recipe.addVar(generator_zns.delta2, name="delta2_zns", value=2.5) - - # Give the recipe away so it can be used! - return recipe - - -def main(): - """Set up and refine the recipe.""" - - # Make the data and the recipe - base_path = Path(__file__).parent - cdsciffile = base_path / "CdS.cif" - znsciffile = base_path / "ZnS.cif" - data = base_path / "CdS_ZnS_nano.gr" - - # Make the recipe - stru1 = loadCrystal(cdsciffile) - stru2 = loadCrystal(znsciffile) - recipe = make_recipe(stru1, stru2, data) - - recipe.fithooks[0].verbose = 3 - # Optimize - we do this in steps to help convergence - recipe.fix("all") - - # Start with the lattice parameters. In make_recipe, these were tagged with - # "lat". Here is how we use that. - recipe.free("lat") - leastsq(recipe.residual, recipe.values, maxfev=50) - - # Now the scale and phase fraction. - recipe.free("scale", "scale_CdS") - leastsq(recipe.residual, recipe.values, maxfev=50) - - # The ADPs. - recipe.free("adp") - leastsq(recipe.residual, recipe.values, maxfev=100) - - # The delta2 parameters. - recipe.free("delta2_cds", "delta2_zns") - leastsq(recipe.residual, recipe.values, maxfev=50) - - # The shape parameters. - recipe.free("radius", "thickness") - leastsq(recipe.residual, recipe.values, maxfev=50) - - # The positional parameters. - recipe.free("xyz") - leastsq(recipe.residual, recipe.values) - - # Generate and print the FitResults - res = FitResults(recipe) - res.printResults() - - # Plot! - r = recipe.cdszns.profile.x - g = recipe.cdszns.profile.y - gcalc = recipe.cdszns.profile.ycalc - plot_results(r, g, gcalc) - plt.show() - return - - -if __name__ == "__main__": - main() - -# End of file diff --git a/docs/make.bat b/docs/make.bat deleted file mode 100644 index 2be8306..0000000 --- a/docs/make.bat +++ /dev/null @@ -1,36 +0,0 @@ -@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/conf.py b/docs/source/conf.py deleted file mode 100644 index 7d9b3a0..0000000 --- a/docs/source/conf.py +++ /dev/null @@ -1,324 +0,0 @@ -#!/usr/bin/env python -# -*- coding: utf-8 -*- -# -# diffpy.cmi 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.cmi") -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 and members of the Billinge Group" - -# -- 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.cmi" -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.cmi"] - -# 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.cmi", - "github_version": "main", - "conf_py_path": "/doc/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", - "logo_only": 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"] -html_css_files = ["wrap_table.css"] - -# 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.cmi".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.cmi.tex", - "diffpy.cmi 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.cmi", - "diffpy.cmi 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.cmi", - "diffpy.cmi Documentation", - ab_authors, - "diffpy.cmi", - "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/genindex.html b/genindex.html new file mode 100644 index 0000000..d1277da --- /dev/null +++ b/genindex.html @@ -0,0 +1,431 @@ + + + + + + + + Index — diffpy.cmi 3.1.1 documentation + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ + +

Index

+ +
+ A + | C + | D + | E + | G + | I + | K + | L + | M + | N + | O + | P + | R + | S + +
+

A

+ + + +
+ +

C

+ + + +
+ +

D

+ + + +
    +
  • + diffpy.cmi + +
    • +
  • + diffpy.cmi.cli + +
    • +
  • + diffpy.cmi.conda + +
    • +
  • + diffpy.cmi.installer + +
    • +
    +
  • + diffpy.cmi.log + +
    • +
  • + diffpy.cmi.packsmanager + +
    • +
  • + diffpy.cmi.profilesmanager + +
    • +
+ +

E

+ + + +
+ +

G

+ + + +
+ +

I

+ + + +
+ +

K

+ + +
+ +

L

+ + + +
+ +

M

+ + +
+ +

N

+ + +
+ +

O

+ + +
+ +

P

+ + + +
+ +

R

+ + + +
+ +

S

+ + + +
+ + + +
+
+
+ +
+ +
+

© Copyright 2025, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/index.html b/index.html new file mode 100644 index 0000000..fd4dcf4 --- /dev/null +++ b/index.html @@ -0,0 +1,238 @@ + + + + + + + + + diffpy.cmi documentation — diffpy.cmi 3.1.1 documentation + + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

diffpy.cmi documentation

+
+
Software version 3.1.1
+
Last updated November 13, 2025.
+
+

diffpy.cmi - Complex modeling infrastructure: a modular framework for multi-modal modeling of scientific data.

+

diffpy.cmi is designed as an extensible complex modeling infrastructure. +Users and developers can readily integrate novel data types and constraints into custom workflows. +While widely used for advanced analysis of structural data, the framework is general and can be applied to any problem where +model parameters are refined to fit data.

+

diffpy.cmi is a community-driven project that supports Unix, Linux, macOS, and Windows platforms. +It is designed to be used in Python scripts enabling flexible scripting and automation for advanced and reproducible workflows. +Users are encouraged to leverage the software for their modeling needs and to contribute feedback, +use cases, and extensions through the project community.

+codecov-in-pr-comment + +
+

The power of diffpy.cmi

+

diffpy.cmi is designed to be a generalized regression engine for any data type, enabling researchers to fit, analyze, and combine multiple sources of information in a unified framework.

+
+ diffpy.cmi can be used to fit ANY type of data! +

One of the key strengths of diffpy.cmi is its modular design, which allows the integration and fitting of any data type. +While its most commonly used functionality is in pair distribution function (PDF) modeling and multi-dataset fitting, +we actively encourage and support community-developed modules and workflows for any data types you see fit!

+codecov-in-pr-comment + +

To make diffpy.cmi easy to use, we organize functionality into Packs and Profiles, allowing users to contribute their own modules and workflows seamlessly. +Please see the overview for more information on these concepts and how you can contribute your own extensions to the community!

+
+
+

Getting started

+

To get started, please visit the Getting started section.

+codecov-in-pr-comment + +

For detailed instructions and in-depth examples of modeling Pair Distribution Function data with diffpy.cmi, we highly recommend the book,

+

Atomic Pair Distribution Function Analysis: A Primer by Simon J. L. Billinge and Kirsten M. Ø. Jensen (Oxford University Press, 2023).

+

To purchase this book, please visit this link.

+
+
+

Authors

+

diffpy.cmi is developed by Simon Billinge and members of the Billinge Group. The maintainer for this project is Simon Billinge. For a detailed list of contributors see +https://github.com/diffpy/diffpy.cmi/graphs/contributors.

+
+
+

Installation

+

See the Installation page or the README +file included with the distribution.

+
+
+

Acknowledgements

+

diffpy.cmi is built and maintained with scikit-package.

+
+
+

Citation

+

If you use diffpy.cmi in a scientific publication, we would like you to cite this package as

+
+

Juhás, P.; Farrow, C. L.; Yang, X.; Knox, K. R.; Billinge, S. J. L. +Complex Modeling: A Strategy and Software Program for Combining Multiple Information Sources to Solve Ill Posed Structure and Nanostructure Inverse Problems. +Acta Crystallogr A Found Adv 2015, 71 (6), 562–568. +https://doi.org/10.1107/S2053273315014473

+
+
+
+

Table of contents

+
+

WHAT IS DIFFPY.CMI?

+ +
+
+

GETTING STARTED

+ +
+
+

AVAILABLE PACKS & PROFILES

+ +
+
+

EXAMPLES & MORE

+ +
+
+

REFERENCE

+ +
+
+
+

Indices

+ +
+
+ + +
+
+
+ +
+ +
+

© Copyright 2025, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/installation.html b/installation.html new file mode 100644 index 0000000..6b9d480 --- /dev/null +++ b/installation.html @@ -0,0 +1,151 @@ + + + + + + + + + Installation — diffpy.cmi 3.1.1 documentation + + + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

Installation

+

To install diffpy.cmi, create a new conda environment or activate an existing environment and install the package from the conda-forge channel.

+
conda create -n diffpy.cmi-env
+conda activate diffpy.cmi-env
+conda install -c conda-forge diffpy.cmi
+
+
+

To confirm that the installation was successful, type

+
cmi --version
+
+
+

The output should print the latest version.

+

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.cmi_env environment, type

+
pip install diffpy.cmi
+
+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/license.html b/license.html new file mode 100644 index 0000000..b217b80 --- /dev/null +++ b/license.html @@ -0,0 +1,163 @@ + + + + + + + + + License — diffpy.cmi 3.1.1 documentation + + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

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. +

  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. +

  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.

    4. +
+

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.

+
+
+ + +
+
+
+ +
+ +
+

© Copyright 2025, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/news/TEMPLATE.rst b/news/TEMPLATE.rst deleted file mode 100644 index 790d30b..0000000 --- a/news/TEMPLATE.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/color-print.rst b/news/color-print.rst deleted file mode 100644 index 20e05e0..0000000 --- a/news/color-print.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* Add color to console print statements. - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/fix-dep-test.rst b/news/fix-dep-test.rst deleted file mode 100644 index 27fc85d..0000000 --- a/news/fix-dep-test.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* No news needed. - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/fix-print-test.rst b/news/fix-print-test.rst deleted file mode 100644 index 27fc85d..0000000 --- a/news/fix-print-test.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* No news needed. - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/print-profiles-test.rst b/news/print-profiles-test.rst deleted file mode 100644 index c7cead8..0000000 --- a/news/print-profiles-test.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* Add test for ``print_profiles``. - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/rmpy2.rst b/news/rmpy2.rst deleted file mode 100644 index d4ffe6e..0000000 --- a/news/rmpy2.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* Remove Python 2 code from ``linefit`` example. - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/srfit_examples.rst b/news/srfit_examples.rst deleted file mode 100644 index e45189a..0000000 --- a/news/srfit_examples.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* Add ``diffpy.srfit`` examples to ``core`` pack. - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/objects.inv b/objects.inv new file mode 100644 index 0000000..b7bd789 Binary files /dev/null and b/objects.inv differ diff --git a/overview.html b/overview.html new file mode 100644 index 0000000..869f43a --- /dev/null +++ b/overview.html @@ -0,0 +1,225 @@ + + + + + + + + + Overview — diffpy.cmi 3.1.1 documentation + + + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

Overview

+

diffpy.cmi is designed as an extensible complex modeling infrastructure. +Users and developers can readily integrate novel data types and constraints into custom workflows. +While widely used for advanced analysis of structural data, the framework is general and can be applied to any problem where +model parameters are refined to fit data.

+

diffpy.cmi is a community-driven project that supports Unix, Linux, macOS, and Windows platforms. +It is designed to be used in Python scripts enabling flexible scripting and automation for advanced and reproducible workflows. +Users are encouraged to leverage the software for their modeling needs and to contribute feedback, +use cases, and extensions through the project community.

+codecov-in-pr-comment + +

To make diffpy.cmi easy to use, we organize functionality into Packs and Profiles, +allowing users to contribute their own modules and workflows seamlessly.

+
+

What’s a Pack?

+

In short, a pack is a collection of Python packages that work together to accomplish a specific modeling task within the diffpy.cmi framework. +All packs rely on the pack called core, which provides the essential building blocks for creating and running regression workflows.

+

For example, the pdf pack is designed to handle pair distribution function (PDF) modeling and analysis. It is comprised of two additional Python packages, +diffpy.srreal and pyobjcryst.

+
+

Why Packs?

+

diffpy.cmi is designed to be a centeralized place for all regression tasks. If a user wants to use diffpy.cmi for one specific regression task +and not another, they can do so without having to install unnecessary packages. This design limits version conflicts between packages +that may arise if all packages were bundled together.

+

Overall, having a modular way to add new functionality is essential in keeping the codebase maintainable and user-friendly!

+
+
+

How to contribute a Pack

+

Have you built a new workflow you’d like to implement into diffpy.cmi? +We would love to highlight it here! +To share your work with the community, we ask you to follow these simple steps:

+
    +

  1. Open an Issue: Navigate to the diffpy.cmi issues page on GitHub and click New Issue. +Select the “New Pack Proposal” template. Fill out the template with the name of your pack and open the issue.

    2. +
+codecov-in-pr-comment + +
    +

  1. Create a Pull Request: Address all prompts in the issue thread and check all boxes. +Once everything is complete and the pack is ready to be added to diffpy.cmi, +create a pull request (PR) linking to the issue. +The PR will be reviewed by the maintainers and merged once approved.

    2. +

  2. Be recognized: Make sure to add your pack to the list of available packs in the documentation! +Community contributions and new use cases will be showcased and credited here.

    3. +
+
+
+
+

What’s a Profile?

+

A profile is a pre-configured compilation of packs and packages for a specific data type or analysis task within the diffpy.cmi framework. +Profiles are designed to be easily installable configurations that bundle multiple packs and any additional dependencies +required for a particular modeling task.

+

For example, the profile pdf-plus contains the plotting and pdf packs. +Additionally, it contains the package ipykernel to enable Jupyter Notebook support.

+
+

Why Profiles?

+

Profiles are useful because they allow users to quickly set up and run modeling workflows without needing to configure each component individually. +Running a simple command cmi install <profile_name> will install all necessary packs and dependencies for that profile.

+
+
+

How to contribute a Profile

+

Have you built a profile that you’d like to share with the community? +We would love to highlight it here! +To share your work with the community, we ask you to follow these simple steps:

+
    +

  1. Open an Issue: Navigate to the diffpy.cmi issues page on GitHub and click New Issue. +Select the “New Profile Proposal” template. Fill out the template with the name of your profile and open the issue.

    2. +
+codecov-in-pr-comment + +
    +

  1. Create a Pull Request: Address all prompts in the issue thread and check all boxes. +Once everything is complete and the profile is ready to be added to diffpy.cmi, +create a pull request (PR) linking to the issue. +The PR will be reviewed by the maintainers and merged once approved.

    2. +

  2. Be recognized: Make sure to add your profile to the list of available profiles in the documentation! +Community contributions and new use cases will be showcased and credited here.

    3. +
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+
+ + + + \ No newline at end of file diff --git a/py-modindex.html b/py-modindex.html new file mode 100644 index 0000000..4bfabb4 --- /dev/null +++ b/py-modindex.html @@ -0,0 +1,184 @@ + + + + + + + + Python Module Index — diffpy.cmi 3.1.1 documentation + + + + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+
    +
    • +
  • Python Module Index
    • +
  • +
    • +
+
+
+
+
+ + +

Python Module Index

+ +
+ . | + d +
+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
 
+ .
    + diffpy.cmi.cli +
    + diffpy.cmi.conda +
    + diffpy.cmi.installer +
    + diffpy.cmi.log +
    + diffpy.cmi.packsmanager +
    + diffpy.cmi.profilesmanager +
 
+ d
+ diffpy +
    + diffpy.cmi +
+ + +
+
+
+ +
+ +
+

© Copyright 2025, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/pyproject.toml b/pyproject.toml deleted file mode 100644 index e65cd81..0000000 --- a/pyproject.toml +++ /dev/null @@ -1,95 +0,0 @@ -[build-system] -requires = ["setuptools>=62.0", "setuptools-git-versioning>=2.0"] -build-backend = "setuptools.build_meta" - -[project] -name = "diffpy.cmi" -dynamic=['version', 'dependencies'] -authors = [ - { name="Simon Billinge", email="sb2896@columbia.edu" }, -] -maintainers = [ - { name="Simon Billinge", email="sb2896@columbia.edu" }, -] -description = "Complex modeling infrastructure: a modular framework for multi-modal modeling of scientific data." -keywords = ['modelling', 'regression', 'diffraction', 'PDF', 'complex-modeling'] -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.cmi/" -Issues = "https://github.com/diffpy/diffpy.cmi/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] -cmi = "diffpy.cmi.cli:main" -"diffpy.cmi" = "diffpy.cmi.cli:main" - -[tool.setuptools.dynamic] -dependencies = {file = ["requirements/packs/core.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 -)/ -''' - -[tool.setuptools] -include-package-data = true - -[tool.setuptools.package-data] -"diffpy.cmi" = ["../docs/examples/**/*"] diff --git a/release.html b/release.html new file mode 100644 index 0000000..160cf6a --- /dev/null +++ b/release.html @@ -0,0 +1,188 @@ + + + + + + + + + Release notes — diffpy.cmi 3.1.1 documentation + + + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

Release notes

+
+

3.1.1

+

Added:

+
    +

  • Add test for copy_examples.

    • +

  • Added print_info function.

    • +

  • Add workflow to run examples/validate_examples.py manually.

    • +

  • Add modules cli, conda, installer, log, packsmanager, profilesmanager.

    • +

  • Add cmi cli commands for managing/installing profiles and packs; example and manual commands.

    • +

  • Add all.yml for profile installation demonstration.

    • +

  • Add _tests.yml profile for profile post-steps demonstration.

    • +

  • Add test for building examples dict.

    • +

  • Add tests that run PDF example scripts

    • +

  • Add example for installing pdf pack and add example scripts.

    • +

  • Add line fitting example.

    • +

  • Add functionality for copying examples.

    • +

  • Add temp dir fixture for testing.

    • +

  • Add BG stylesheets for plotting.

    • +

  • Add tutorial on linefit to documentation.

    • +

  • Add installation instructions for packs.

    • +

  • Add diffpy.cmi as entrypoint.

    • +

  • Added print_profiles function.

    • +

  • Add comprehensive documentation highlighting new cli changes.

    • +
+

Changed:

+
    +

  • Changed workflow so that validate_examples.py is ran only on manual triggers.

    • +

  • Update names to skpkg standard.

    • +

  • Change requirements dir for packs and profiles management.

    • +

  • Change example dict build process.

    • +

  • Changed the cli syntax.

    • +

  • change examples directory structure to insert the name of the ``pack” that the examples exemplify.

    • +
+

Fixed:

+
    +

  • Fixed how paths are handled in tests for different operating systems.

    • +
+
+
+

0.0.1

+

Added:

+
    +

  • Add CLI to return diffpy.cmi version and help page.

    • +

  • Add getting started page to docs with link to primer book.

    • +

  • Add section to docs for community-driven modules.

    • +

  • Add long description to README.

    • +

  • Add light-weight documentation migrated from old diffpy-CMI documentation.

    • +

  • Add bulk Ni PDF fitting tutorial.

    • +
+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/requirements/conda.txt b/requirements/conda.txt deleted file mode 100644 index e9bdbc1..0000000 --- a/requirements/conda.txt +++ /dev/null @@ -1,6 +0,0 @@ -# temporary before updating skpkg release-scripts -packaging -PyYAML -diffpy.utils -diffpy.srfit -diffpy.structure diff --git a/requirements/docs.txt b/requirements/docs.txt deleted file mode 100644 index 1ac4de7..0000000 --- a/requirements/docs.txt +++ /dev/null @@ -1,6 +0,0 @@ -make -sphinx -sphinx_rtd_theme -sphinx-copybutton -doctr -m2r diff --git a/requirements/packs/core.txt b/requirements/packs/core.txt deleted file mode 100644 index 36ca7ac..0000000 --- a/requirements/packs/core.txt +++ /dev/null @@ -1,5 +0,0 @@ -packaging -PyYAML -diffpy.utils -diffpy.srfit -diffpy.structure diff --git a/requirements/packs/docs.txt b/requirements/packs/docs.txt deleted file mode 100644 index 5f34c6e..0000000 --- a/requirements/packs/docs.txt +++ /dev/null @@ -1,5 +0,0 @@ -sphinx -sphinx_rtd_theme -sphinx-copybutton -doctr -m2r diff --git a/requirements/packs/pdf.txt b/requirements/packs/pdf.txt deleted file mode 100644 index 07b18a4..0000000 --- a/requirements/packs/pdf.txt +++ /dev/null @@ -1,2 +0,0 @@ -diffpy.srreal -pyobjcryst diff --git a/requirements/packs/plotting.txt b/requirements/packs/plotting.txt deleted file mode 100644 index 6a968c8..0000000 --- a/requirements/packs/plotting.txt +++ /dev/null @@ -1,5 +0,0 @@ -ipywidgets -matplotlib -ipympl -bg-mpl-stylesheets -py3dmol>=2.0.1 diff --git a/requirements/packs/scripts/_pytest.bat b/requirements/packs/scripts/_pytest.bat deleted file mode 100644 index b3de7f1..0000000 --- a/requirements/packs/scripts/_pytest.bat +++ /dev/null @@ -1,119 +0,0 @@ -@echo off -setlocal EnableExtensions EnableDelayedExpansion - -REM ---- temp workspace ---- -set "TMPROOT=%TEMP%\remote_tests_%RANDOM%%RANDOM%" -md "%TMPROOT%" || (echo Failed to create TMPROOT & exit /b 1) - -REM ---- resolve args -> URL list file ---- -if "%~2"=="" ( - if exist "%~1" ( - set "URLS_FILE=%~f1" - ) else ( - set "URLS_FILE=%TMPROOT%\urls.txt" - > "%URLS_FILE%" echo %~1 - ) -) else ( - set "URLS_FILE=%TMPROOT%\urls.txt" - (for %%U in (%*) do @echo %%~U) > "%URLS_FILE%" -) - -pushd "%TMPROOT%" >nul || (echo Failed to enter TMPROOT & exit /b 1) - -set /a i=0 -set /a overall_ec=0 - -for /f "usebackq delims=" %%L in ("%URLS_FILE%") do call :process_one "%%L" - -popd >nul - -REM -------- CLEANUP: do not poison exit code -------- -rmdir /s /q "%TMPROOT%" >nul 2>&1 -ver >nul REM reset errorlevel to 0 - -REM ---- FINAL EXIT ---- -exit /b %overall_ec% - - -REM =================================================== -:process_one -setlocal EnableExtensions EnableDelayedExpansion - -set "url=%~1" -if "%url%"=="" (endlocal & goto :eof) - -:trim -if not "%url:~0,1%"==" " goto :trim_done -set "url=%url:~1%" -goto trim -:trim_done - -if "%url:~0,1%"=="#" (endlocal & goto :eof) - -endlocal & set /a i+=1 & set "URL=%url%" - -echo( -echo ==> [%i%] %URL% - -set "PKGDIR=%TMPROOT%\pkg_%i%" -md "%PKGDIR%" >nul 2>&1 -pushd "%PKGDIR%" >nul || goto :after - -curl -L --fail -o "archive.tar.gz" "%URL%" -if errorlevel 1 ( - echo curl failed - set /a overall_ec=1 - popd >nul & goto :after -) - -tar -xzf "archive.tar.gz" >nul 2>&1 -if errorlevel 1 tar -xf "archive.tar.gz" >nul 2>&1 -if errorlevel 1 ( - echo tar extract failed - set /a overall_ec=1 - popd >nul & goto :after -) - -set "FIRST=" -for /f "delims=" %%F in ('tar -tzf "archive.tar.gz" 2^>nul') do set "FIRST=%%F" & goto got_first -for /f "delims=" %%F in ('tar -tf "archive.tar.gz" 2^>nul') do set "FIRST=%%F" & goto got_first -:got_first - -set "PROJROOT=%CD%" -if defined FIRST for /f "tokens=1 delims=/" %%T in ("%FIRST%") do if exist ".\%%T\" set "PROJROOT=%CD%\%%T" - -if exist "%PROJROOT%\src\" rmdir /s /q "%PROJROOT%\src" >nul 2>&1 & ver >nul - -pushd "%PROJROOT%" >nul -echo Running pytest in "%CD%" - -set "OLD_PYTHONPATH=%PYTHONPATH%" - -if exist "tests\" ( - if defined OLD_PYTHONPATH ( - set "PYTHONPATH=%CD%;tests;%OLD_PYTHONPATH%" - ) else ( - set "PYTHONPATH=%CD%;tests" - ) -) else ( - if defined OLD_PYTHONPATH ( - set "PYTHONPATH=%CD%;%OLD_PYTHONPATH%" - ) else ( - set "PYTHONPATH=%CD%" - ) -) - -pytest -if errorlevel 1 set /a overall_ec=1 - -set "PYTHONPATH=%OLD_PYTHONPATH%" -popd >nul - -popd >nul - -:after -REM cleanup without poisoning errorlevel -rmdir /s /q "%PKGDIR%" >nul 2>&1 -ver >nul - -goto :eof diff --git a/requirements/packs/scripts/_pytest.sh b/requirements/packs/scripts/_pytest.sh deleted file mode 100644 index 887797f..0000000 --- a/requirements/packs/scripts/_pytest.sh +++ /dev/null @@ -1,64 +0,0 @@ -#!/usr/bin/env bash -# Usage: -# ./_pytest.sh urls.txt -# ./_pytest.sh https://host/a.tar.gz https://host/b.tgz -# From ChatGPT -set -euo pipefail - -URLS=() -if (($# == 1)) && [ -f "$1" ]; then - URLS_FILE="$1" - case "$URLS_FILE" in /*) ;; *) URLS_FILE="$PWD/$URLS_FILE" ;; esac - while IFS= read -r line; do - [[ -z "${line// }" || "$line" =~ ^[[:space:]]*# ]] && continue - URLS+=("$line") - done < "$URLS_FILE" -else - URLS=("$@") -fi - -START_DIR="$PWD" -TMPROOT="$(TMPDIR="$START_DIR" mktemp -d -t .tmp_remote_tests.XXXXXXXX)" -trap 'cd "$START_DIR" 2>/dev/null || true; rm -rf -- "$TMPROOT" || true' EXIT -cd "$TMPROOT" - -overall_ec=0 -i=0 - -for url in "${URLS[@]}"; do - ((++i)) - printf '\n==> [%d] %s\n' "$i" "$url" - - tfile="$(TMPDIR="$TMPROOT" mktemp -t "dl_${i}.XXXXXXXX")" - tarball="${tfile}.tar.gz" - curl -L --fail -o "$tarball" "$url" - - pkgdir="$TMPROOT/pkg_${i}" - mkdir -p "$pkgdir" - tar -xzf "$tarball" -C "$pkgdir" 2>/dev/null || tar -xf "$tarball" -C "$pkgdir" - - first_entry="$(tar -tzf "$tarball" 2>/dev/null | head -1 || true)" - if [ -z "$first_entry" ]; then - first_entry="$(tar -tf "$tarball" 2>/dev/null | head -1 || true)" - fi - - top="${first_entry%%/*}" - if [ -n "$top" ] && [ -d "$pkgdir/$top" ]; then - projroot="$pkgdir/$top" - else - projroot="$pkgdir" - fi - - [ -d "$projroot/src" ] && rm -rf -- "$projroot/src" || true - - if [ -d "$projroot/tests" ]; then - ( cd "$projroot" && PYTHONPATH="$PWD:tests:${PYTHONPATH:-}" pytest ) || overall_ec=1 - else - ( cd "$projroot" && PYTHONPATH="$PWD:${PYTHONPATH:-}" pytest ) || overall_ec=1 - fi - - rm -f -- "$tarball" "$tfile" || true - rm -rf -- "$pkgdir" || true -done - -exit "$overall_ec" diff --git a/requirements/packs/scripts/tar_url.txt b/requirements/packs/scripts/tar_url.txt deleted file mode 100644 index d477556..0000000 --- a/requirements/packs/scripts/tar_url.txt +++ /dev/null @@ -1,5 +0,0 @@ -https://github.com/diffpy/diffpy.srreal/archive/refs/tags/1.4.0.tar.gz -https://github.com/diffpy/diffpy.srfit/archive/refs/tags/3.2.0.tar.gz -https://github.com/diffpy/pyobjcryst/archive/refs/tags/2025.1.0.tar.gz -https://github.com/diffpy/diffpy.structure/archive/refs/tags/3.3.1.tar.gz -https://github.com/Tieqiong/diffpy.utils/archive/refs/tags/3.6.2-rc.0.tar.gz diff --git a/requirements/packs/tests.txt b/requirements/packs/tests.txt deleted file mode 100644 index 162f28c..0000000 --- a/requirements/packs/tests.txt +++ /dev/null @@ -1,9 +0,0 @@ -flake8 -pytest -codecov -coverage -pytest-cov -pytest-env -pytest-mock -freezegun -DeepDiff diff --git a/requirements/profiles/_tests.yml b/requirements/profiles/_tests.yml deleted file mode 100644 index b48aaf8..0000000 --- a/requirements/profiles/_tests.yml +++ /dev/null @@ -1,11 +0,0 @@ -# script name must coincide with conda installation name -# script named "_*" can escape install presence check - -packs: - - core - - pdf - - tests - -extras: - - _pytest.sh tar_url.txt - - _pytest.bat tar_url.txt diff --git a/requirements/profiles/pdf-plus.yml b/requirements/profiles/pdf-plus.yml deleted file mode 100644 index 13158ad..0000000 --- a/requirements/profiles/pdf-plus.yml +++ /dev/null @@ -1,9 +0,0 @@ -# all - -packs: - - core - - pdf - - plotting - -extras: - - ipykernel diff --git a/requirements/tests.txt b/requirements/tests.txt deleted file mode 100644 index a1092fb..0000000 --- a/requirements/tests.txt +++ /dev/null @@ -1,12 +0,0 @@ -# temporary before updating skpkg release-scripts -flake8 -pytest -codecov -coverage -pytest-cov -pytest-env -pytest-mock -freezegun -DeepDiff -psutil -bg-mpl-stylesheets diff --git a/search.html b/search.html new file mode 100644 index 0000000..a762b7d --- /dev/null +++ b/search.html @@ -0,0 +1,145 @@ + + + + + + + + Search — diffpy.cmi 3.1.1 documentation + + + + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+
    +
    • +
  • Search
    • +
  • +
    • +
+
+
+
+
+ + + + +
+ +
+ +
+
+
+ +
+ +
+

© Copyright 2025, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + + + + + + \ No newline at end of file diff --git a/searchindex.js b/searchindex.js new file mode 100644 index 0000000..b62b7d7 --- /dev/null +++ b/searchindex.js @@ -0,0 +1 @@ +Search.setIndex({"alltitles":{"0.0.1":[[8,"id4"]],"3.1.1":[[8,"id1"]],"AVAILABLE PACKS & PROFILES":[[4,null]],"Acknowledgements":[[4,"acknowledgements"]],"Add Variables to Fit":[[16,"add-variables-to-fit"]],"Adding FitContribution to FitRecipe":[[16,"adding-fitcontribution-to-fitrecipe"]],"Authors":[[4,"authors"]],"Available Examples":[[13,"available-examples"],[15,"available-examples"]],"Bulk Ni PDF fitting":[[15,"bulk-ni-pdf-fitting"]],"CMI Command-Line Interface (CLI)":[[3,null]],"Citation":[[4,"citation"]],"Data Download":[[15,null]],"Dataset parameters":[[15,"dataset-parameters"]],"EXAMPLES & MORE":[[4,null]],"Examples by pack":[[14,null]],"FitContribution":[[16,"fitcontribution"]],"FitRecipe":[[16,"fitrecipe"]],"FitResults":[[16,"fitresults"]],"GETTING STARTED":[[4,null]],"Generate Synthetic Data":[[16,"generate-synthetic-data"]],"Getting Help":[[3,"getting-help"]],"Getting started":[[4,"getting-started"]],"How to Fix Parameters":[[16,"how-to-fix-parameters"]],"How to contribute a Pack":[[7,"how-to-contribute-a-pack"]],"How to contribute a Profile":[[7,"how-to-contribute-a-profile"]],"Indices":[[4,"indices"]],"Initialize Fitting Parameters":[[16,"initialize-fitting-parameters"]],"Installation":[[4,"installation"],[5,null]],"License":[[6,null]],"Modes":[[0,"modes"]],"Ni PDF Fitting Tutorial":[[15,"ni-pdf-fitting-tutorial"]],"OPEN SOURCE LICENSE AGREEMENT":[[6,"open-source-license-agreement"]],"Overview":[[7,null]],"Packs":[[1,null]],"Perform the Least-Squares Fit":[[16,"perform-the-least-squares-fit"]],"Policy":[[0,"policy"]],"Profile":[[16,"profile"]],"Profiles":[[2,null]],"REFERENCE":[[4,null]],"Refining Strategy":[[16,"refining-strategy"],[16,null]],"Release notes":[[8,null]],"Selecting Good Parameters":[[16,"selecting-good-parameters"]],"Semantics":[[0,"semantics"]],"Setting Fit Equation":[[16,"setting-fit-equation"]],"Structural parameters":[[15,"structural-parameters"]],"Submodules":[[0,"submodules"]],"Supported forms":[[0,"supported-forms"]],"Table of contents":[[4,"table-of-contents"]],"The power of diffpy.cmi":[[4,"the-power-of-diffpy-cmi"]],"Tips for Fitting Data":[[16,"tips-for-fitting-data"]],"WHAT IS DIFFPY.CMI?":[[4,null]],"What\u2019s a Pack?":[[7,"what-s-a-pack"]],"What\u2019s a Profile?":[[7,"what-s-a-profile"]],"Why Packs?":[[7,"why-packs"]],"Why Profiles?":[[7,"why-profiles"]],"Words of Encouragement":[[16,"words-of-encouragement"]],"Writing a script with diffpy.cmi":[[16,null]],"_tests":[[2,"tests"]],"cmi copy command":[[3,"cmi-copy-command"]],"cmi env command":[[3,"cmi-env-command"]],"cmi info command":[[3,"cmi-info-command"]],"cmi install command":[[3,"cmi-install-command"]],"core":[[1,"core"],[13,null]],"diffpy.cmi documentation":[[4,null]],"diffpy.cmi 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\ No newline at end of file diff --git a/setup.py b/setup.py deleted file mode 100644 index b1906ef..0000000 --- a/setup.py +++ /dev/null @@ -1,34 +0,0 @@ -# setup.py -# -# DO NOT REMOVE setup.py. It is needed for -# including example files in the shipped package -import os -import shutil - -from setuptools import setup -from setuptools.command.build_py import build_py as _build_py - - -class build_py(_build_py): - def run(self): - super().run() - extra_dirs = [ - ("docs/build", os.path.join("diffpy", "cmi", "docs", "build")), - ( - "docs/examples", - os.path.join("diffpy", "cmi", "docs", "examples"), - ), - ("requirements", os.path.join("diffpy", "cmi", "requirements")), - ] - for src, rel_dst in extra_dirs: - if not os.path.exists(src): - print(f"Skipping missing directory: {src}") - continue - dst = os.path.join(self.build_lib, rel_dst) - shutil.rmtree(dst, ignore_errors=True) - shutil.copytree(src, dst) - - -setup( - cmdclass={"build_py": build_py}, -) diff --git a/snippets/data_params.html b/snippets/data_params.html new file mode 100644 index 0000000..2d544be --- /dev/null +++ b/snippets/data_params.html @@ -0,0 +1,178 @@ + + + + + + + + + <no title> — diffpy.cmi 3.1.1 documentation + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ + ++++++ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

PDF Parameter

Description

Refineable?

Structural or Instrumental?

scale

Overall scaling factor between calculated and observed PDFs; sets the absolute intensity.

Yes

Instrumental

qdamp

Damping of PDF peaks due to limited experimental Q-range. Typically affects high-r ripples and overall peak amplitudes.

Yes

Instrumental

qbroad

Instrumental or sample-related broadening of PDF peaks. This is due to the fact that diffraction peaks have different widths as a function of Q.

Yes

Instrumental

qmin

Minimum Q included in the fit; sets the lower bound of the fourier transform (converting S(Q) to G(r)).

No, from experiment/setup

Instrumental

qmax

Maximum Q included in the fit; sets the upper bound of the fourier transform (converting S(Q) to G(r)).

No, from experiment/setup

Instrumental

rmin

Minimum r (distance) included in the fit; sets the lower bound of the fitting range.

No, from experiment/setup

Instrumental

rmax

Maximum r (distance) included in the fit; sets the upper bound of the fitting range.

No, from experiment/setup

Instrumental (unless fitting to nanoparticles)

+ + +
+
+
+ +
+ +
+

© Copyright 2025, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/snippets/diffpy_libraries.html b/snippets/diffpy_libraries.html new file mode 100644 index 0000000..1ed2c9c --- /dev/null +++ b/snippets/diffpy_libraries.html @@ -0,0 +1,165 @@ + + + + + + + + + <no title> — diffpy.cmi 3.1.1 documentation + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ + +++++ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

Package

Description

Docs

diffpy.srfit

Setup and control of general fitting problems.

doc

diffpy.srreal

Calculators for PDF, bond valence sum, and other quantities based on atom pair interaction.

doc

diffpy.structure

Crystal structure container and parsers for structure formats.

doc

diffpy.utils

General purpose utilities for the diffpy libraries.

doc

pyobjcryst

Python bindings to ObjCryst++, the Object-Oriented Crystallographic Library.

doc

libdiffpy

C++ library for calculation of PDF and other real-space quantities.

doc

+ + +
+
+
+ +
+ +
+

© Copyright 2025, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
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+ + + + \ No newline at end of file diff --git a/snippets/external_libraries.html b/snippets/external_libraries.html new file mode 100644 index 0000000..5761b50 --- /dev/null +++ b/snippets/external_libraries.html @@ -0,0 +1,157 @@ + + + + + + + + + <no title> — diffpy.cmi 3.1.1 documentation + + + + + + + + + + + + + + + + + + + +
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Package

Description

Docs

srfit-sasview

Selected modules from SasView, the Small Angle Scattering Analysis Software Package.

doc

periodictable

Extensible periodic table of the elements with support for mass, density, and X-ray/neutron scattering information.

doc

libobjcryst

ObjCryst++, crystallographic library for C++ re-packaged for installation as a shared library.

doc

cxxtest

Testing framework for C++.

doc

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© Copyright 2025, The Trustees of Columbia University in the City of New York.

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+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
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+ + + + \ No newline at end of file diff --git a/snippets/structure_params.html b/snippets/structure_params.html new file mode 100644 index 0000000..7b99cb8 --- /dev/null +++ b/snippets/structure_params.html @@ -0,0 +1,183 @@ + + + + + + + + + <no title> — diffpy.cmi 3.1.1 documentation + + + + + + + + + + + + + + + + + + + +
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PDF Parameter

Description

Refineable?

Structural or Instrumental?

a, b, c

Lattice parameters of the crystal structure.

Yes

Structural

alpha, beta, gamma

Angles between lattice vectors

Yes

Structural

delta1

Constant (r-independent) peak broadening parameter accounting for uniform broadening of PDF peaks due to static disorder or residual instrumental effects.

Yes

Both

delta2

Correlated motion parameter accounting for r-dependent broadening (increases with r) of PDF peaks due to correlated atomic motion.

Yes

Structural

biso or Uiso

Isotropic atomic displacement parameter (ADP); models thermal vibration/disorder for each atom type. (note: biso=8*pi^2*Uiso)

Yes

Structural

uij

Anisotropic ADPs constrained by space group symmetry.

Yes

Structural

dscale

Correction factor for background or density mismatch.

Sometimes; often fixed

Instrumental

sratio

Ratio of coherent to incoherent scattering, used in some models.

Sometimes

Instrumental

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© Copyright 2025, The Trustees of Columbia University in the City of New York.

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+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
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+ + + + \ No newline at end of file diff --git a/src/diffpy/__init__.py b/src/diffpy/__init__.py deleted file mode 100644 index fb00aa5..0000000 --- a/src/diffpy/__init__.py +++ /dev/null @@ -1,14 +0,0 @@ -#!/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.cmi/graphs/contributors -# -# See LICENSE.rst for license information. -# -############################################################################## diff --git a/src/diffpy/cmi/__init__.py b/src/diffpy/cmi/__init__.py deleted file mode 100644 index e2392e6..0000000 --- a/src/diffpy/cmi/__init__.py +++ /dev/null @@ -1,28 +0,0 @@ -#!/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 and members of the Billinge Group. -# -# See GitHub contributions for a more detailed list of contributors. -# https://github.com/diffpy/diffpy.cmi/graphs/contributors -# -# See LICENSE.rst for license information. -# -############################################################################## -"""Complex modeling infrastructure: -a modular framework for multi-modal modeling of scientific data.""" - - -__all__ = [ - "__version__", -] - -# package version -from diffpy.cmi.version import __version__ # noqa - -assert __version__ or True - -# End of file diff --git a/src/diffpy/cmi/cli.py b/src/diffpy/cmi/cli.py deleted file mode 100644 index 1b3eb90..0000000 --- a/src/diffpy/cmi/cli.py +++ /dev/null @@ -1,375 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# (c) 2025 The Trustees of Columbia University in the City of New York. -# All rights reserved. -# -# File coded by: Tieqiong Zhang and members of the Billinge Group. -# -# See GitHub contributions for a more detailed list of contributors. -# https://github.com/diffpy/diffpy.cmi/graphs/contributors -# -# See LICENSE.rst for license information. -# -############################################################################## - -import argparse -from pathlib import Path -from typing import List, Optional, Tuple - -from diffpy.cmi import __version__ -from diffpy.cmi.conda import env_info -from diffpy.cmi.log import plog, set_log_mode -from diffpy.cmi.packsmanager import PacksManager -from diffpy.cmi.profilesmanager import ProfilesManager - - -# Manual -def open_manual_and_exit() -> None: - """Open the manual in a web browser and exit. - - Notes - ----- - This function terminates the process with ``SystemExit(0)``. - """ - import webbrowser - - url = "https://diffpy.org/diffpy.cmi" - plog.info("Opening manual at %s", url) - webbrowser.open(url) - raise SystemExit(0) - - -# Parser -def _build_parser() -> argparse.ArgumentParser: - """Build and return the top-level argument parser for the CLI. - - Returns - ------- - argparse.ArgumentParser - Configured parser with all subcommands and options. - """ - p = argparse.ArgumentParser( - prog="cmi", - description=( - """\ -Welcome to diffpy.cmi, a complex modeling infrastructure for -multi-modal analysis of scientific data. - -Diffpy.cmi is designed as an extensible complex modeling -infrastructure. Users and developers can readily integrate -novel data types and constraints into custom workflows. While -widely used for advanced analysis of structural data, the -framework is general and can be applied to any problem where -model parameters are refined to fit calculated quantities to -data. - -Diffpy.cmi is comprised of modular units called 'packs' and -'profiles' that facilitate tailored installations for specific -scientific applications. Run 'cmi info -h' for more details. -""" - ), - formatter_class=argparse.RawDescriptionHelpFormatter, - ) - p.add_argument( - "-v", "--verbose", action="store_true", help="Enable debug logging." - ) - p.add_argument( - "-V", - "--version", - action="version", - version=f"diffpy.cmi {__version__}", - ) - p.add_argument( - "--manual", - action="store_true", - help="Open online documentation and exit.", - ) - p.set_defaults() - sub = p.add_subparsers(dest="cmd", metavar="") - # example - p_info = sub.add_parser( - "info", - help=("Prints info about packs, profiles, and examples.\n "), - description=( - """ -Definitions: -pack: A collection of data processing routines, models, and examples. - For example, the 'pdf' pack contains packages used for modeling - and refinement of the Atomic Pair Distribution Function (PDF). - -profile: A set of pre-defined packs or configurations for a specific - scientific workflow. Profiles can be installed or customized - for different use cases. - -examples: Example scripts or folders that can be copied locally using - 'cmi copy '. - """ - ), - formatter_class=argparse.RawDescriptionHelpFormatter, - ) - p_info.set_defaults() - sub_info = p_info.add_subparsers(dest="info_cmd", metavar="") - sub_info.add_parser( - "packs", help="Show available and installed packs." - ).set_defaults() - sub_info.add_parser( - "profiles", help="Show available and installed profiles." - ).set_defaults() - sub_info.add_parser( - "examples", help="Show available examples to copy." - ).set_defaults() - # install (multiple targets) - p_install = sub.add_parser("install", help="Install packs/profiles.") - p_install.add_argument( - "targets", - nargs="*", - help="One or more targets: pack/profile base names \ - or absolute profile file/dir.", - ) - p_install.add_argument( - "-c", - "--channel", - dest="default_channel", - default="conda-forge", - help="Default conda channel for packages \ - without explicit per-line channel.", - ) - p_install.set_defaults() - - p_copy = sub.add_parser( - "copy", - help="Copy example directories.", - description="Copy example directories to the current " - "or specified location.", - usage="cmi copy [-h] [-t DIR] [-f] ...", - ) - p_copy.add_argument( - "name", - nargs="+", - help="Example name(s) to copy. Use `cmi info examples` to list.", - ) - p_copy.add_argument( - "-t", - "--target-dir", - dest="target_dir", - metavar="DIR", - help="Target directory to copy examples into. " - "Defaults to current working directory.", - ) - p_copy.add_argument( - "-f", - "--force", - action="store_true", - help="Force overwrite existing files and merge directories.", - ) - p_copy.set_defaults(func=_cmd_copy) - # env - sub.add_parser("env", help="Show basic conda environment info") - return p - - -def _resolve_target_for_install(s: str) -> Tuple[str, Path]: - """Return ('pack'|'profile', absolute path) for a single install - target. - - Delegates resolution to manager resolvers to keep rules centralized: - :meth:`PacksManager._resolve_pack_file` and - :meth:`ProfilesManager._resolve_profile_file`. - """ - mgr = PacksManager() - pm = ProfilesManager() - p = Path(s) - - if p.is_absolute(): - return "profile", pm._resolve_profile_file(p) - - pack_path = None - profile_path = None - try: - pack_path = mgr._resolve_pack_file(s) - except FileNotFoundError: - pass - try: - profile_path = pm._resolve_profile_file(s) - except FileNotFoundError: - pass - - if pack_path and profile_path: - raise ValueError( - f"Ambiguous install target '{s}': both a pack and a profile exist." - ) - if pack_path: - return "pack", pack_path - if profile_path: - return "profile", profile_path - raise FileNotFoundError(f"No installed pack or profile named '{s}' found.") - - -def _cmd_install(ns: argparse.Namespace) -> int: - """Handle `cmi install` subcommand for packs and profiles. - - Parameters - ---------- - ns : argparse.Namespace - Parsed arguments for the install subparser. - - Returns - ------- - int - Exit code (``0`` on success; non-zero on failure). - """ - if not getattr(ns, "targets", None): - plog.error( - "Missing install targets. " - "Provide pack/profile names or an absolute profile path." - ) - ns._parser.print_help() - return 1 - rc = 0 - mgr = PacksManager() - pm = ProfilesManager() - for tgt in ns.targets: - try: - kind, path = _resolve_target_for_install(tgt) - if kind == "pack": - r = mgr.install_pack(path.stem) - else: - r = pm.install(path if path.is_absolute() else path.stem) - if isinstance(r, bool): - if not r: - rc = max(rc, 1) - elif isinstance(r, int): - rc = max(rc, r) - except (ValueError, FileNotFoundError) as e: - plog.error("%s", e) - ns._parser.print_help() - rc = max(rc, 1) - except Exception as e: - plog.error("%s", e) - rc = max(rc, 1) - return rc - - -def _cmd_env(_: argparse.Namespace) -> int: - """Print basic conda environment information. - - Parameters - ---------- - _ : argparse.Namespace - Unused parsed arguments placeholder. - - Returns - ------- - int - Always ``0``. - """ - info = env_info() - print("Conda environment:") - print(f" available : {info.available}") - print(f" mamba : {info.mamba}") - print(f" env_name : {info.env_name or '(unknown)'}") - print(f" prefix : {info.prefix or '(unknown)'}") - return 0 - - -def _cmd_info(ns: argparse.Namespace) -> int: - """Handle `cmi info` subcommands. - - Parameters - ---------- - ns : argparse.Namespace - Parsed arguments for the info subparser. - - Returns - ------- - int - Exit code (``0`` on success; non-zero on failure). - """ - packsmanager = PacksManager() - profilemanager = ProfilesManager() - if ns.info_cmd is None: - packsmanager.print_info() - print("\nINFO: Run `cmi info -h` for more options.") - return 0 - if ns.info_cmd == "packs": - packsmanager.print_packs() - return 0 - if ns.info_cmd == "profiles": - profilemanager.print_profiles() - return 0 - if ns.info_cmd == "examples": - packsmanager.print_examples() - return 0 - ns._parser.print_help() - return 2 - - -def _cmd_copy(ns: argparse.Namespace) -> int: - """Handle `cmi copy` subcommand for copying example directories. - - Parameters - ---------- - ns : argparse.Namespace - Parsed arguments for the copy subparser. - - Returns - ------- - int - Exit code (``0`` on success; non-zero on failure). - """ - names = getattr(ns, "name", None) - target_dir = getattr(ns, "target_dir", None) - force = getattr(ns, "force", False) - - if not names: - plog.error( - "Missing example name(s). Use `cmi info examples` to see options." - ) - ns._parser.print_help() - return 1 - - try: - pkm = PacksManager() - pkm.copy_examples(names, target_dir=target_dir, force=force) - return 0 - except FileNotFoundError as e: - plog.error("%s", e) - return 1 - - -def main(argv: Optional[List[str]] = None) -> int: - """Run the CMI CLI. - - Parameters - ---------- - argv : list of str, optional - Argument vector to parse. When ``None``, defaults to ``sys.argv[1:]``. - - Returns - ------- - int - Process exit code (``0`` success, ``1`` failure, ``2`` usage error). - """ - parser = _build_parser() - ns = parser.parse_args(argv) - set_log_mode(ns.verbose) - if ns.manual: - open_manual_and_exit() - if ns.cmd is None: - parser.print_help() - return 2 - if ns.cmd == "info": - return _cmd_info(ns) - if ns.cmd == "copy": - return _cmd_copy(ns) - if ns.cmd == "install": - return _cmd_install(ns) - if ns.cmd == "env": - return _cmd_env(ns) - plog.error("Unknown command: %s", ns.cmd) - return 2 - - -if __name__ == "__main__": - raise SystemExit(main()) diff --git a/src/diffpy/cmi/conda.py b/src/diffpy/cmi/conda.py deleted file mode 100644 index 0b4cc78..0000000 --- a/src/diffpy/cmi/conda.py +++ /dev/null @@ -1,332 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# (c) 2025 The Trustees of Columbia University in the City of New York. -# All rights reserved. -# -# File coded by: Tieqiong Zhang and members of the Billinge Group. -# -# See GitHub contributions for a more detailed list of contributors. -# https://github.com/diffpy/diffpy.cmi/graphs/contributors -# -# See LICENSE.rst for license information. -# -############################################################################## - -import json -import os -import subprocess -import sys -from dataclasses import dataclass -from pathlib import Path -from typing import List, Optional, Sequence, Tuple - -from diffpy.cmi.log import is_debug, plog - -__all__ = [ - "CondaEnvInfo", - "env_info", - "available", - "mamba_available", - "list_installed_names", - "install_specs", - "reset_cache", - "run", -] - -# Environment info - - -@dataclass -class CondaEnvInfo: - """Snapshot of conda/mamba availability and the active environment. - - Parameters - ---------- - available : bool - Whether ``conda`` is available on ``PATH``. - mamba : bool - Whether ``mamba`` is available on ``PATH``. - env_name : str or None - Name of the active environment, if known. - prefix : str or None - Filesystem prefix of the active environment, if known. - """ - - available: bool - mamba: bool - env_name: Optional[str] - prefix: Optional[str] - - -def run( - cmd: Sequence[str], - cwd: Optional[Path] = None, - *, - capture: Optional[bool] = None, -) -> Tuple[int, str]: - """Run a subprocess with sensible, mode-dependent defaults. - - The function does **not** decide logging policy. It simply runs the - command and returns the exit code and combined output. Visibility of - the child output follows CMI's current log mode: - - - In **debug** mode: stream output live by default. - - In **user** mode: capture output quietly by default. - - Parameters - ---------- - cmd : sequence of str - Command and arguments. - cwd : path-like, optional - Working directory for the child process. - capture : bool or None, optional - Override the default visibility. ``True`` forces capture; ``False`` - forces streaming; ``None`` selects the mode-dependent default. - - Returns - ------- - tuple of (int, str) - Exit code and captured output (empty string when streaming). - - Notes - ----- - When capturing in debug mode, the output is also echoed so developers - still see live progress. - """ - dbg = is_debug() - do_capture = (not dbg) if capture is None else bool(capture) - qcmd = " ".join(str(x) for x in cmd) - - win = os.name == "nt" - prog = str(cmd[0]).lower() if cmd else "" - needs_cmd = win and ( - prog.endswith("\\conda.bat") - or prog.endswith("\\mamba.bat") - or prog in ("conda", "conda.bat", "mamba", "mamba.bat") - ) - argv = (["cmd", "/c"] + list(cmd)) if needs_cmd else list(cmd) - - try: - if do_capture: - cp = subprocess.run( - argv, - cwd=str(cwd) if cwd else None, - capture_output=True, - text=True, - check=False, - ) - rc = cp.returncode - out = (cp.stdout or "") + (cp.stderr or "") - # In debug, also echo captured output so devs see it live - if dbg: - if cp.stdout: - sys.stdout.write(cp.stdout) - if cp.stderr: - sys.stderr.write(cp.stderr) - if cp.stdout or cp.stderr: - sys.stdout.flush() - sys.stderr.flush() - else: - cp = subprocess.run( - argv, - cwd=str(cwd) if cwd else None, - text=True, - check=False, - ) - rc = cp.returncode - out = "" - if rc != 0: - plog.debug("Command failed (%d): %s", rc, qcmd) - return rc, out - except FileNotFoundError as e: - plog.debug("Command not found: %s (%s)", cmd[0], e) - return 127, str(e) - - -def available() -> bool: - """Return whether ``conda`` is available on PATH. - - Returns - ------- - bool - ``True`` if the ``conda`` executable can be invoked. - """ - rc, _ = run(["conda", "--version"]) - return rc == 0 - - -def mamba_available() -> bool: - """Return whether ``mamba`` is available on PATH. - - Returns - ------- - bool - ``True`` if the ``mamba`` executable can be invoked. - """ - rc, _ = run(["mamba", "--version"]) - return rc == 0 - - -def env_info() -> CondaEnvInfo: - """Return availability and active-environment metadata. - - Returns - ------- - CondaEnvInfo - Structured information assembled from ``conda info --json`` and - availability probes. - """ - rc, out = run(["conda", "info", "--json"], capture=True) - if rc == 0: - try: - data = json.loads(out) if out else None - except Exception as e: - plog.debug("Failed to parse JSON: %s", e) - data = None - else: - data = None - env_name = None - prefix = None - if isinstance(data, dict): - env_name = data.get("active_prefix_name") - prefix = data.get("active_prefix") or data.get("default_prefix") - return CondaEnvInfo( - available=available(), - mamba=mamba_available(), - env_name=env_name, - prefix=prefix, - ) - - -_installed_names_cache: Optional[set[str]] = None - - -def reset_cache() -> None: - """Reset the internal cache of installed package names.""" - global _installed_names_cache - _installed_names_cache = None - - -def list_installed_names() -> List[str]: - """Return conda package names from ``conda list --json``. - - Results are cached for the current process to reduce repeated shell calls. - - Returns - ------- - list of str - Sorted unique package names. - """ - global _installed_names_cache - if _installed_names_cache is not None: - return sorted(_installed_names_cache) - - rc, out = run(["conda", "list", "--json"], capture=True) - names: set[str] = set() - if rc == 0: - try: - arr = json.loads(out) or [] - for rec in arr: - n = (rec or {}).get("name") - if isinstance(n, str) and n: - names.add(n) - except Exception as e: - plog.debug("conda list JSON parse failed: %s", e) - else: - plog.debug("conda list returned rc=%d", rc) - - _installed_names_cache = names - return sorted(names) - - -def _install_args(channel: Optional[str], default_channel: str) -> List[str]: - """Return common install arguments for conda/mamba. - - Parameters - ---------- - channel : str or None - Target channel for the batch, or ``None`` to use ``default_channel``. - default_channel : str - Channel used when ``channel`` is ``None``. - - Returns - ------- - list of str - Flattened list of CLI arguments. - """ - args: List[str] = ["-y"] - ch = (channel or default_channel).strip() - if ch: - args += ["-c", ch] - return args - - -def install_specs( - specs: Sequence[str], - *, - channel: Optional[str] = None, - default_channel: str = "conda-forge", -) -> Tuple[str, int, str]: - """Install a batch of specs, preferring mamba then conda. - - Parameters - ---------- - specs : sequence of str - Conda spec strings (e.g., ``"numpy>=1.24"``). - channel : str or None, optional - Preferred channel for this batch. - default_channel : str, optional - Channel used when ``channel`` is not given. - - Returns - ------- - tuple of (str, int, str) - The solver used (``"mamba"`` or ``"conda"``), the exit code, and the - captured output (empty when streaming). - - Notes - ----- - This function logs at ``INFO`` level when each batch starts, warns when a - mamba batch fails and a fallback is attempted, and leaves error decisions - to higher-level callers. - """ - specs = list(specs) - if not specs: - return "none", 0, "" - - # Try mamba first - if mamba_available(): - cmd = ( - ["mamba", "install"] - + _install_args(channel, default_channel) - + specs - ) - plog.info( - "mamba batch (%s): %s", channel or default_channel, " ".join(specs) - ) - rc, out = run(cmd) - if rc == 0: - reset_cache() - return "mamba", 0, out - plog.info( - "mamba batch failed for channel %s", channel or default_channel - ) - - # Fallback to conda - if available(): - cmd = ( - ["conda", "install"] - + _install_args(channel, default_channel) - + specs - ) - plog.info( - "conda batch (%s): %s", channel or default_channel, " ".join(specs) - ) - rc, out = run(cmd) - if rc == 0: - reset_cache() - return "conda", 0, out - return "conda", rc, out - - return "unavailable", 1, "Neither mamba nor conda is available." diff --git a/src/diffpy/cmi/fit_tools.py b/src/diffpy/cmi/fit_tools.py deleted file mode 100644 index ff8920d..0000000 --- a/src/diffpy/cmi/fit_tools.py +++ /dev/null @@ -1,91 +0,0 @@ -import matplotlib.pyplot as plt -import numpy as np -import scipy.optimize as opt - -try: - from bg_mpl_stylesheets.styles import all_styles - - plt.style.use(all_styles["bg-style"]) -except ImportError: - pass - -optimizers = { - "leastsq": opt.leastsq, -} - - -def optimize_recipe(recipe, optimizer: str = "leastsq", **kwargs): - """Optimize the recipe using any selected SciPy optimizer. - - minimize the residuals (`FitRecipe().residual`) of a FitRecipe by - using a SciPy optimization function. - - Parameters - ---------- - recipe : FitRecipe - The FitRecipe to be optimized. - optimizer : str, optional - The SciPy optimizer to use. Options are: - 'leastsq', 'least_squares', 'minimize'. Default is 'leastsq'. - **kwargs - Additional keyword arguments to pass to the optimizer. - """ - if optimizer not in optimizers: - raise ValueError( - f"Unknown optimizer '{optimizer}'. " - f"Choose from {list(optimizers.keys())}" - ) - - function = optimizers[optimizer] - x0 = recipe.getValues() - residuals = recipe.residual - if optimizer == "leastsq": - print("Optimizing using scipy.optimize.leastsq") - function(residuals, x0, **kwargs) - return - - -def plot_results(x, yobs, ycalc, difference_offset=None): - """Plot the results contained within a refined FitRecipe. - - Parameters - ---------- - x : array-like - The independent variable. - yobs : array-like - The observed/experimental data. - ycalc : array-like - The calculated/fitted data. - difference_offset : int or float, optional - The y-axis offset for the difference curve. If None, defaults to - -0.8 * max(yobs). - """ - if difference_offset is None: - difference_offset = -0.8 * max(yobs) * np.ones_like(yobs) - else: - difference_offset = difference_offset * np.ones_like(yobs) - - diff = yobs - ycalc + difference_offset - ls = "None" - marker = "o" - ms = 5 - mew = 0.5 - mfc = "None" - plt.plot( - x, - yobs, - ls=ls, - marker=marker, - ms=ms, - mew=mew, - mfc=mfc, - label="data", - ) - plt.plot(x, ycalc, label="calculated") - plt.plot(x, diff, label="diff") - plt.plot(x, difference_offset, lw=1.0, c="black") - plt.xlabel(r"$r (\AA)$") - plt.ylabel(r"$G (\AA^{-2})$") - plt.legend() - plt.show() - return diff --git a/src/diffpy/cmi/installer.py b/src/diffpy/cmi/installer.py deleted file mode 100644 index a626d8b..0000000 --- a/src/diffpy/cmi/installer.py +++ /dev/null @@ -1,367 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# (c) 2025 The Trustees of Columbia University in the City of New York. -# All rights reserved. -# -# File coded by: Tieqiong Zhang and members of the Billinge Group. -# -# See GitHub contributions for a more detailed list of contributors. -# https://github.com/diffpy/diffpy.cmi/graphs/contributors -# -# See LICENSE.rst for license information. -# -############################################################################## - -import importlib.metadata as md -import os -import shlex -import shutil -from dataclasses import dataclass -from pathlib import Path -from typing import Dict, List, Optional, Tuple - -from packaging.requirements import InvalidRequirement -from packaging.requirements import Requirement as PkgRequirement - -from diffpy.cmi import conda -from diffpy.cmi.log import plog - -__all__ = [ - "ParsedReq", - "parse_requirement_line", - "presence_check", - "install_requirements", -] - - -# Types and parsing -@dataclass -class ParsedReq: - """Parsed representation of a single requirement line. - - A requirement line may declare a package or a script. Script lines set - :attr:`name` to the basename (stem) of the script so presence checking can - treat them like packages when appropriate. - - Parameters - ---------- - raw : str - Original, unmodified line (kept verbatim). - kind : {"script", "pkg", "skip"} - Classification of the line. - name : str or None, optional - Package name (for ``pkg``) or script basename (for ``script``). - spec : str or None, optional - Version specifier (e.g., ``">=1.2"``) for packages. - channel : str or None, optional - Optional channel (from ``channel::spec``) for packages. - """ - - raw: str - kind: str - name: Optional[str] = None - spec: Optional[str] = None - channel: Optional[str] = None - - -def parse_requirement_line(line: str) -> ParsedReq: - """Parse a single requirement definition. - - Supported forms - --------------- - - **Scripts:** a line whose first token ends with ``.sh`` or ``.bat``. - The script's basename becomes :attr:`ParsedReq.name`. - - **Packages:** an optional ``channel::`` prefix followed by a valid - PEP 508 requirement string (e.g., ``"numpy>=1.24"``). - - Parameters - ---------- - line : str - Raw line from a requirements file. - - Returns - ------- - ParsedReq - Structured representation of the requirement. - """ - s = (line or "").strip() - if not s or s.startswith("#"): - return ParsedReq(raw=line, kind="skip") - - # Script? - try: - first = shlex.split(s, posix=(os.name != "nt"))[0] - except Exception: - first = s.split()[0] if s.split() else s - if first.lower().endswith((".sh", ".bat")): - return ParsedReq(raw=line, kind="script", name=Path(first).stem) - - # Package - chan = None - body = s - if "::" in s: - c, rest = s.split("::", 1) - if c and all(ch not in c for ch in " <>="): - chan, body = c, rest - try: - req = PkgRequirement(body) - name = req.name - spec = str(req.specifier) or None - return ParsedReq( - raw=line, kind="pkg", name=name, spec=spec, channel=chan - ) - except InvalidRequirement: - plog.info("Skipping invalid requirement line: %s", line.rstrip()) - return ParsedReq(raw=line, kind="skip") - - -def _is_installed(name: str) -> bool: - """Return whether a package is importable or listed by conda. - - The check first tries Python package metadata and then falls back to - the names reported by ``conda list --json``. - - Parameters - ---------- - name : str - Distribution/package name to check. - - Returns - ------- - bool - ``True`` if present, ``False`` otherwise. - """ - try: - md.version(name) - return True - except md.PackageNotFoundError: - pass - except Exception as e: - plog.debug("Package %s not found in Python metadata: %s", name, e) - return name.lower() in {n.lower() for n in conda.list_installed_names()} - - -def presence_check( - reqs: List[ParsedReq], *, check_meta: Optional[bool] = True -) -> Tuple[bool, List[str]]: - """Check whether requirements appear satisfied. - - Semantics - --------- - - **Packages:** mark missing when :func:`_is_installed` is ``False``. - - **Scripts:** use the basename as a pseudo-package name. - * If the basename starts with ``"_"`` (meta-scripts), count them as - missing only when ``check_meta=True`` (profile checks). During - post-install verification ``check_meta=False`` so meta-scripts - are ignored (script exit code already enforced). - * Otherwise, treat like a package and require the basename to be present. - - Parameters - ---------- - reqs : list of ParsedReq - Parsed requirements to check. - check_meta : bool, optional - Whether meta-scripts should be considered missing. - Defaults to ``True``. - - Returns - ------- - tuple of (bool, list of str) - ``(ok, missing)`` where ``ok`` is ``True`` when all checks pass and - ``missing`` lists raw lines deemed missing. - """ - missing: List[str] = [] - for r in reqs: - if r.kind == "skip" or not r.name: - continue - elif r.kind == "script" and r.name[0] == "_": - if check_meta: - missing.append(r.raw.strip()) - continue - elif not _is_installed(r.name): - missing.append(r.raw.strip()) - return (len(missing) == 0), missing - - -def _script_supported_on_platform(ext: str) -> bool: - """Return whether scripts with the given extension are runnable - here. - - Parameters - ---------- - ext : str - File extension including the leading dot (e.g., ``".sh"``). - - Returns - ------- - bool - ``True`` if runnable on the current platform, ``False`` otherwise. - """ - ext = (ext or "").lower() - if os.name == "nt": - return ext == ".bat" - return ext == ".sh" - - -def _resolve_script_path(first_token: str, scripts_root: Path) -> Path: - """Resolve a script path under the configured scripts directory. - - Rules - ----- - 1) If ``first_token`` is an **absolute file path**, accept as-is. - 2) Otherwise treat it as a relative file under ``scripts_root``. - - Parameters - ---------- - first_token : str - First token from the script line (ends with ``.sh`` or ``.bat``). - scripts_root : path-like - Root directory containing available scripts. - - Returns - ------- - pathlib.Path - Absolute resolved path to the script. - - Raises - ------ - FileNotFoundError - If the path cannot be resolved by the above rules. - """ - p = Path(first_token) - if p.is_absolute(): - if p.is_file(): - return p.resolve() - raise FileNotFoundError(f"Script not found: {p}") - cand = scripts_root / first_token - if cand.is_file(): - return cand.resolve() - raise FileNotFoundError( - f"Script not found: {first_token}" - f" (expected under {scripts_root} or absolute file path)" - ) - - -def _script_exec_cmd(path: Path, args: List[str]) -> List[str]: - """Return the execution command for a script on this platform. - - Parameters - ---------- - path : path-like - Script path. - args : list of str - Arguments to pass to the script. - - Returns - ------- - list of str - Command vector to execute via :func:`conda.run`. - """ - ext = path.suffix.lower() - if os.name == "nt": - if ext != ".bat": - return [str(path)] + args - return ["cmd", "/c", str(path)] + args - if ext == ".sh": - shell = shutil.which("bash") or shutil.which("sh") or "sh" - return [shell, str(path)] + args - return [str(path)] + args - - -# Install policy - - -def install_requirements( - reqs: List[ParsedReq], - *, - scripts_root: Path, - default_channel: str = "conda-forge", -) -> int: - """Install requirements, run scripts, and verify presence. - - Policy - ------ - 1) **Packages first**: batch per channel; solver failures are treated as - soft (final presence check decides). - 2) **Scripts next**: run native scripts only; a non-zero exit is a hard - failure. - 3) **Presence check**: verify packages and non-meta scripts. - - Parameters - ---------- - reqs : list of ParsedReq - Parsed requirements (from packs and profile extras). - scripts_root : path-like - Directory containing relative scripts used by recipes. - default_channel : str, optional - Default conda channel for batches. Defaults to ``"conda-forge"``. - - Returns - ------- - int - ``0`` on success, ``1`` on failure. - """ - # Batch packages by channel - by_channel: Dict[str, List[str]] = {} - for r in reqs: - if r.kind != "pkg" or not r.name: - continue - if _is_installed(r.name): - continue - chan = r.channel or default_channel - spec = f"{r.name}{r.spec or ''}" - lst = by_channel.setdefault(chan, []) - if spec not in lst: - lst.append(spec) - - for chan, specs in by_channel.items(): - solver, rc, _ = conda.install_specs( - specs, channel=chan, default_channel=default_channel - ) - if rc != 0: - plog.info( - "Batch install did not complete cleanly with %s " - "for channel '%s'. " - "Run in debug mode (-v) to see solver output.", - solver, - chan, - ) - conda.reset_cache() - - # Execute scripts - for r in reqs: - if r.kind != "script" or not r.name: - continue - if not r.name.startswith("_") and _is_installed(r.name): - plog.info("Skipping script (already satisfied): %s", r.raw.strip()) - continue - first_token = shlex.split(r.raw.strip(), posix=(os.name != "nt"))[0] - ext = Path(first_token).suffix.lower() - if not _script_supported_on_platform(ext): - plog.info( - "Skipping non-native script on this platform: %s", first_token - ) - continue - - path = _resolve_script_path(first_token, scripts_root) - args = shlex.split(r.raw, posix=(os.name != "nt"))[1:] - cmd = _script_exec_cmd(path, args) - plog.info("Running script: %s", " ".join(cmd)) - rc, _ = conda.run(cmd, cwd=path.parent, capture=False) - if rc != 0: - plog.error("Script failed (exit %d): %s", rc, r.raw.strip()) - return 1 - conda.reset_cache() - - # Final presence check - ok, missing = presence_check(reqs, check_meta=False) - if not ok: - plog.error( - "Requirements not fully satisfied after install: %s", - ", ".join(missing), - ) - return 1 - - plog.info("Requirements installation complete.") - return 0 diff --git a/src/diffpy/cmi/log.py b/src/diffpy/cmi/log.py deleted file mode 100644 index ac91d6e..0000000 --- a/src/diffpy/cmi/log.py +++ /dev/null @@ -1,110 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# (c) 2025 The Trustees of Columbia University in the City of New York. -# All rights reserved. -# -# File coded by: Tieqiong Zhang and members of the Billinge Group. -# -# See GitHub contributions for a more detailed list of contributors. -# https://github.com/diffpy/diffpy.cmi/graphs/contributors -# -# See LICENSE.rst for license information. -# -############################################################################## -"""Centralized logging utilities for the CMI package. - -This module exposes a single package logger :data:`plog` and helpers to -switch between a concise *user* mode and a verbose *debug* mode. - -Modes ------ -user - Only ``INFO`` and ``ERROR/CRITICAL`` records are shown. ``WARNING`` and - ``DEBUG`` are hidden. -debug - All levels are shown. - -Notes ------ -Use :func:`set_log_mode` in the CLI to toggle visibility. The logger itself -always emits at ``DEBUG`` level; a handler-side filter controls what is shown. -""" - -import logging - -__all__ = ["plog", "set_log_mode", "get_log_mode", "is_debug"] - -# Package logger -plog = logging.getLogger("diffpy.cmi") - - -class _AllowLevels(logging.Filter): - """Filter that allows only a chosen set of levels.""" - - def __init__(self, *levels: int): - super().__init__() - self._allowed = set(levels) - - def set_allowed(self, *levels: int) -> None: - """Set the allowed levels for this filter.""" - self._allowed = set(levels) - - def filter(self, record: logging.LogRecord) -> bool: - """Return True if the record's level is allowed.""" - return (not self._allowed) or (record.levelno in self._allowed) - - -# Global mode flag -_mode: str = "user" - -# Configure a default handler on first import -_handler = logging.StreamHandler() -_handler.setFormatter(logging.Formatter("%(levelname)s: %(message)s")) -plog.setLevel( - logging.DEBUG -) # logger always emits; filter/handler decide visibility -plog.propagate = False -plog.handlers.clear() -plog.addHandler(_handler) - -# In user mode, suppress WARNING/DEBUG; in debug mode, show everything -_plog_filter = _AllowLevels(logging.INFO, logging.ERROR, logging.CRITICAL) -_handler.addFilter(_plog_filter) - - -def set_log_mode(mode: "str | bool" = "user") -> None: - """Set visible logging mode. - - Parameters - ---------- - mode : {"user","debug"} or bool, optional - - ``"user"`` (``False``): ``INFO`` and ``ERROR`` are visible - - ``"debug"`` (``True``): all levels visible. - """ - global _mode - if isinstance(mode, bool): - m = "debug" if mode else "user" - elif isinstance(mode, str): - m = (mode or "user").strip().lower() - else: - m = "user" - if m not in {"user", "debug"}: - m = "user" - if m == "debug": - _plog_filter.set_allowed() - _mode = "debug" - plog.debug("log mode set to debug") - else: - _plog_filter.set_allowed(logging.INFO, logging.ERROR, logging.CRITICAL) - _mode = "user" - - -def get_log_mode() -> str: - """Return ``"user"`` or ``"debug"``.""" - return _mode - - -def is_debug() -> bool: - """Return ``True`` when debug/verbose mode is active.""" - return _mode == "debug" diff --git a/src/diffpy/cmi/packsmanager.py b/src/diffpy/cmi/packsmanager.py deleted file mode 100644 index dc7f5c4..0000000 --- a/src/diffpy/cmi/packsmanager.py +++ /dev/null @@ -1,410 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# (c) 2025 The Trustees of Columbia University in the City of New York. -# All rights reserved. -# -# File coded by: Tieqiong Zhang and members of the Billinge Group. -# -# See GitHub contributions for a more detailed list of contributors. -# https://github.com/diffpy/diffpy.cmi/graphs/contributors -# -# See LICENSE.rst for license information. -# -############################################################################## -import shutil -from importlib.resources import as_file -from pathlib import Path -from typing import List, Union - -from diffpy.cmi.installer import ( - ParsedReq, - install_requirements, - parse_requirement_line, - presence_check, -) -from diffpy.cmi.log import plog - -__all__ = ["PacksManager", "get_package_dir"] - - -class Styles: - RESET = "\033[0m" - # styles - BOLD = "\033[1m" - UNDER = "\033[4m" - # colors - RED = "\033[31m" - GREEN = "\033[32m" - YELLOW = "\033[33m" - BLUE = "\033[34m" - MAGENTA = "\033[35m" - CYAN = "\033[36m" - - -def get_package_dir(root_path=None): - """Get the package directory as a context manager. - - Parameters - ---------- - root_path : str, optional - Used for testing, overrides the files(__name__) call. - - Returns - ------- - context manager - A context manager that yields a pathlib.Path to the package directory. - """ - if root_path is None: - resource = Path(__file__).parents[0] - else: - resource = root_path - return as_file(resource) - - -def _installed_packs_dir(root_path=None) -> Path: - """Locate requirements/packs/ for the installed package.""" - with get_package_dir(root_path) as pkgdir: - pkg = Path(pkgdir).resolve() - for c in ( - pkg / "requirements" / "packs", - pkg.parents[2] / "requirements" / "packs", - ): - if c.is_dir(): - return c - raise FileNotFoundError( - "Could not locate requirements/packs. Check your installation." - ) - - -class PacksManager: - """Discovery, parsing, and installation for pack files. - - Attributes - ---------- - packs_dir : pathlib.Path - Absolute path to the installed packs directory. - Defaults to `requirements/packs` under the installed package. - examples_dir : pathlib.Path - Absolute path to the installed examples directory. - Defaults to `docs/examples` under the installed package. - """ - - def __init__(self, root_path=None) -> None: - self.packs_dir = _installed_packs_dir(root_path) - self.examples_dir = self._get_examples_dir() - - def _get_examples_dir(self) -> Path: - """Return the absolute path to the installed examples directory. - - Returns - ------- - pathlib.Path - Directory containing shipped examples. - """ - return (self.packs_dir / ".." / ".." / "docs" / "examples").resolve() - - def available_packs(self) -> List[str]: - """List all available packs. - - Returns - ------- - list of str - Pack basenames available under :attr:`packs_dir`. - """ - return sorted( - p.stem for p in self.packs_dir.glob("*.txt") if p.is_file() - ) - - def available_examples(self) -> dict[str, List[tuple[str, Path]]]: - """Finds all examples for each pack and builds a dict. - - Parameters - ---------- - root_path : Path - Root path to the examples directory. - Returns - ------- - dict - A dictionary mapping pack names to lists of example names. - - Raises - ------ - FileNotFoundError - If the provided root_path does not exist or is not a directory. - """ - example_dir = self.examples_dir - examples_dict = {} - for pack_path in sorted(example_dir.iterdir()): - if pack_path.is_dir(): - pack_name = pack_path.stem - examples_dict[pack_name] = [] - for example_path in sorted(pack_path.iterdir()): - if example_path.is_dir(): - example_name = example_path.stem - examples_dict[pack_name].append( - (example_name, example_path) - ) - return examples_dict - - def copy_examples( - self, - examples_to_copy: List[str], - target_dir: Union[Path | str] = None, - force: bool = False, - ) -> None: - """Copy examples or packs into the target or current working - directory. - - Parameters - ---------- - examples_to_copy : list of str - User-specified pack(s), example(s), or "all" to copy all. - target_dir : pathlib.Path or str, optional - Target directory to copy examples into. Defaults to current - working directory. - force : bool, optional - Defaults to ``False``. If ``True``, existing files are - overwritten and directories are merged - (extra files in the target are preserved). - """ - if isinstance(target_dir, str): - target_dir = Path(target_dir) - self._target_dir = target_dir.resolve() if target_dir else Path.cwd() - self._force = force - - if "all" in examples_to_copy: - self._copy_all() - return - - for item in examples_to_copy: - if item in self.available_examples(): - self._copy_pack(item) - elif self._is_example_name(item): - self._copy_example(item) - else: - raise FileNotFoundError( - f"No examples or packs found for input: '{item}'" - ) - del self._target_dir - del self._force - return - - def _copy_all(self): - """Copy all packs and examples.""" - for pack_name in self.available_examples(): - self._copy_pack(pack_name) - - def _copy_pack(self, pack_name): - """Copy all examples in a single pack.""" - examples = self.available_examples().get(pack_name, []) - for ex_name, ex_path in examples: - self._copy_tree_to_target(pack_name, ex_name, ex_path) - - def _copy_example(self, example_name): - """Copy a single example by its name.""" - example_found = False - for pack_name, examples in self.available_examples().items(): - for ex_name, ex_path in examples: - if ex_name == example_name: - self._copy_tree_to_target(pack_name, ex_name, ex_path) - example_found = True - if not example_found: - raise FileNotFoundError( - f"No examples or packs found for input: '{example_name}'" - ) - - def _is_example_name(self, name): - """Return True if the given name matches any known example.""" - for pack_name, examples in self.available_examples().items(): - for example_name, _ in examples: - if example_name == name: - return True - return False - - def _copy_tree_to_target(self, pack_name, example_name, example_origin): - """Copy an example folder from source to the user's target - directory.""" - target_dir = self._target_dir / pack_name / example_name - target_dir.parent.mkdir(parents=True, exist_ok=True) - if target_dir.exists() and self._force: - self._overwrite_example( - example_origin, target_dir, pack_name, example_name - ) - return - if target_dir.exists(): - self._copy_missing_files(example_origin, target_dir) - print( - f"WARNING: Example '{pack_name}/{example_name}'" - " already exists at the specified target directory. " - "Existing files were left unchanged; " - "new or missing files were copied. To overwrite everything, " - "rerun with --force." - ) - return - self._copy_new_example( - example_origin, target_dir, pack_name, example_name - ) - - def _overwrite_example( - self, example_origin, target, pack_name, example_name - ): - """Delete target and copy example.""" - shutil.rmtree(target) - shutil.copytree(example_origin, target) - print(f"Overwriting example '{pack_name}/{example_name}'.") - - def _copy_missing_files(self, example_origin, target): - """Copy only files and directories that are missing in the - target.""" - for example_item in example_origin.rglob("*"): - rel_path = example_item.relative_to(example_origin) - target_item = target / rel_path - if example_item.is_dir(): - target_item.mkdir(parents=True, exist_ok=True) - elif example_item.is_file() and not target_item.exists(): - target_item.parent.mkdir(parents=True, exist_ok=True) - shutil.copy2(example_item, target_item) - - def _copy_new_example( - self, example_origin, target, pack_name, example_name - ): - shutil.copytree(example_origin, target) - print(f"Copied example '{pack_name}/{example_name}'.") - - def _resolve_pack_file(self, identifier: Union[str, Path]) -> Path: - """Resolve a pack identifier to an absolute .txt path. - - Rules - ----- - 1) Absolute path to a ``.txt`` file is NOT accepted. - 2) The identifier is treated as a basename that must exist - under :attr:`packs_dir`. - - Parameters - ---------- - identifier : str or path-like - Basename to resolve. - - Returns - ------- - pathlib.Path - Absolute path to the pack file. - - Raises - ------ - FileNotFoundError - If the pack cannot be found per the above rules. - """ - p = Path(identifier) - if p.is_absolute(): - raise FileNotFoundError( - f"Absolute pack paths are not supported: {p}.\ - Use a provided pack or \ - define extra requirements using a profile." - ) - cand = self.packs_dir / f"{p.name}.txt" - if cand.is_file(): - return cand.resolve() - raise FileNotFoundError(f"Pack not found: {identifier} ({cand})") - - def pack_requirements( - self, identifier: Union[str, Path] - ) -> List[ParsedReq]: - """Return parsed requirements for a pack. - - Parameters - ---------- - identifier : str or path-like - Installed pack name. - - Returns - ------- - list of ParsedReq - Parsed requirements from the pack file. - """ - path = self._resolve_pack_file(identifier) - lines: List[str] = [] - for ln in path.read_text(encoding="utf-8").splitlines(): - s = ln.strip() - if s and not s.startswith("#"): - lines.append(s) - return [parse_requirement_line(s) for s in lines] - - def check_pack(self, identifier: Union[str, Path]) -> bool: - """Return whether a pack is installed. - - Parameters - ---------- - identifier : str or path-like - Basename to the pack file. - - Returns - ------- - bool - ``True`` if the pack is installed, ``False`` otherwise. - """ - reqs = self.pack_requirements(identifier) - return presence_check(reqs)[0] - - def install_pack(self, identifier: str | Path) -> None: - """Install a pack and verify presence. - - Parameters - ---------- - identifier : str - Basename to the pack file. - """ - path = self._resolve_pack_file(identifier) - reqs = self.pack_requirements(path.stem) - scripts_root = self.packs_dir / "scripts" - plog.info("Installing pack: %s", path.stem) - if install_requirements(reqs, scripts_root=scripts_root) == 0: - plog.info("Pack '%s' installation complete.", path.stem) - else: - plog.error("Pack '%s' installation failed.", path.stem) - - def print_packs(self) -> None: - """Print information about available packs.""" - uninstalled_packs, installed_packs = [], [] - s = Styles() - for pack in self.available_packs(): - if self.check_pack(pack): - installed_packs.append(pack) - else: - uninstalled_packs.append(pack) - print(f"{s.BOLD}{s.UNDER}{s.BLUE}Installed Packs:{s.RESET}") - for pack in installed_packs: - if not installed_packs: - print(" (none)") - else: - print(f" {pack}") - print(f"\n{s.BOLD}{s.UNDER}{s.BLUE}Available Packs:{s.RESET}") - if not uninstalled_packs: - print(" (all packs installed)") - else: - for pack in uninstalled_packs: - print(f" {pack}") - - def print_examples(self) -> None: - """Print information about available examples.""" - s = Styles() - print(f"\n{s.BOLD}{s.UNDER}{s.CYAN}Examples:{s.RESET}") - examples_dict = self.available_examples() - for pack, examples in examples_dict.items(): - print(f" {s.BOLD}{pack}:{s.RESET}") - for ex_name, _ in examples: - print(f" - {ex_name}") - - def print_info(self) -> None: - """Print information about available packs, profiles, and - examples.""" - # packs - self.print_packs() - # profiles - from diffpy.cmi.profilesmanager import ProfilesManager - - prm = ProfilesManager() - prm.print_profiles() - # examples - self.print_examples() diff --git a/src/diffpy/cmi/profilesmanager.py b/src/diffpy/cmi/profilesmanager.py deleted file mode 100644 index c88b5c9..0000000 --- a/src/diffpy/cmi/profilesmanager.py +++ /dev/null @@ -1,255 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# (c) 2025 The Trustees of Columbia University in the City of New York. -# All rights reserved. -# -# File coded by: Tieqiong Zhang and members of the Billinge Group. -# -# See GitHub contributions for a more detailed list of contributors. -# https://github.com/diffpy/diffpy.cmi/graphs/contributors -# -# See LICENSE.rst for license information. -# -############################################################################## - -from dataclasses import dataclass -from pathlib import Path -from typing import List, Optional, Union - -import yaml - -from diffpy.cmi.installer import ( - ParsedReq, - install_requirements, - parse_requirement_line, - presence_check, -) -from diffpy.cmi.log import plog -from diffpy.cmi.packsmanager import PacksManager, Styles, get_package_dir - -__all__ = ["Profile", "ProfilesManager"] - - -def _installed_profiles_dir(root_path=None) -> Path: - """Locate requirements/profiles/ for the installed package.""" - with get_package_dir(root_path) as pkgdir: - pkg = Path(pkgdir).resolve() - for c in ( - pkg / "requirements" / "profiles", - pkg.parents[2] / "requirements" / "profiles", - ): - if c.is_dir(): - return c - raise FileNotFoundError( - "Could not locate requirements/profiles. Check your installation." - ) - - -@dataclass -class Profile: - """Container for a resolved profile. - - Parameters - ---------- - name : str - Profile name (defaults to the YAML stem). - packs : list of str - Pack basenames this profile depends on. - extras : list of str - Extra requirement lines (scripts or packages). - source : path-like - Absolute path to the YAML file that defined the profile. - - Profile Format - -------------- - All profile `.yaml` files must have the following structure:: - - packs: - - - - extras: - - - - The file name is the profile identifier used for installing profiles. - See `requirements/profiles/all.yml` for an example. - """ - - name: str - packs: List[str] - extras: List[str] - source: Path - - -class ProfilesManager: - """Discovery, loading, checking and installation for profiles. - - Attributes - ---------- - packs_mgr : PacksManager, optional - The packs manager used for discovery and installation policy. - profiles_dir : pathlib.Path - Absolute path to the installed profiles directory. - Defaults to `requirements/profiles` under the installed package. - """ - - def __init__( - self, - packs_mgr: Optional[PacksManager] = None, - root_path=None, - ) -> None: - - self.packs_mgr = packs_mgr or PacksManager(root_path=root_path) - self.profiles_dir = _installed_profiles_dir(root_path) - - # Resolution & loading - def _resolve_profile_file(self, identifier: Union[str, Path]) -> Path: - """Resolve a profile identifier to an absolute YAML path. - - Rules - ----- - 1) Absolute path to a ``.yml``/``.yaml`` file is accepted as-is. - 2) Otherwise treat ``identifier`` as a basename - under :attr:`profiles_dir`. - - Parameters - ---------- - identifier : str or path-like - Basename or absolute file to resolve. - - Returns - ------- - pathlib.Path - Absolute path to the profile YAML. - - Raises - ------ - FileNotFoundError - If the profile cannot be found per the above rules. - """ - p = Path(identifier) - if p.is_absolute(): - if p.is_file() and p.suffix.lower() in {".yml", ".yaml"}: - return p.resolve() - raise FileNotFoundError(f"Profile file not found: {p}") - - cand_y = self.profiles_dir / f"{p}.yml" - cand_ya = self.profiles_dir / f"{p}.yaml" - for c in (cand_y, cand_ya): - if c.is_file(): - return c.resolve() - raise FileNotFoundError( - f"No installed profile named '{identifier}' in {self.profiles_dir}" - ) - - def _profile_requirements(self, prof: Profile) -> List[ParsedReq]: - """Return parsed requirements for a profile. - - Parameters - ---------- - prof : Profile - Loaded profile. - - Returns - ------- - list of ParsedReq - Combined pack requirements and extras - with ``skip`` entries removed. - """ - reqs: List[ParsedReq] = [] - for pack_name in prof.packs: - reqs.extend(self.packs_mgr.pack_requirements(pack_name)) - reqs.extend(parse_requirement_line(x) for x in prof.extras) - return [r for r in reqs if r.kind != "skip"] - - def load(self, identifier: Union[str, Path]) -> Profile: - """Load a profile file into a :class:`Profile` object. - - Parameters - ---------- - identifier : str or path-like - Basename or absolute YAML path. - - Returns - ------- - Profile - Loaded profile with metadata. - """ - path = self._resolve_profile_file(identifier) - data = yaml.safe_load(path.read_text(encoding="utf-8")) or {} - packs = list(data.get("packs") or []) - extras = list(data.get("extras") or []) - name = data.get("name") or path.stem - return Profile(name=name, packs=packs, extras=extras, source=path) - - def available_profiles(self) -> List[str]: - """Return available installed profiles by basename. - - Returns - ------- - list of str - Profile basenames available under :attr:`profiles_dir`. - """ - return sorted( - p.stem for p in self.profiles_dir.glob("*.yml") - ) + sorted(p.stem for p in self.profiles_dir.glob("*.yaml")) - - def check_profile(self, identifier: Union[str, Path]) -> bool: - """Return whether a profile appears installed on this system. - - Parameters - ---------- - identifier : str or path-like - Basename or absolute YAML path. - - Returns - ------- - bool - ``True`` if all packages and non-meta scripts appear present. - """ - prof = self.load(identifier) - reqs = self._profile_requirements(prof) - return presence_check(reqs)[0] - - def install(self, identifier: Union[str, Path]) -> None: - """Install a profile and verify presence. - - Parameters - ---------- - identifier : str or path-like - Basename or absolute YAML path. - """ - prof = self.load(identifier) - reqs = self._profile_requirements(prof) - scripts_root = self.packs_mgr.packs_dir / "scripts" - - plog.info("Installing profile: %s", prof.name) - exit_code = install_requirements(reqs, scripts_root=scripts_root) - if exit_code == 0: - plog.info("Profile '%s' installation complete.", prof.name) - else: - plog.error("Profile '%s' installation failed.", prof.name) - - return exit_code - - def print_profiles(self) -> None: - """Print available and installed profiles.""" - s = Styles() - installed_profiles, uninstalled_profiles = [], [] - for profile_name in self.available_profiles(): - if self.check_profile(profile_name): - installed_profiles.append(profile_name) - else: - uninstalled_profiles.append(profile_name) - print(f"\n{s.BOLD}{s.UNDER}{s.MAGENTA}Installed Profiles:{s.RESET}") - if not installed_profiles: - print(" (none)") - else: - for profile in installed_profiles: - print(f" {profile}") - print(f"\n{s.BOLD}{s.UNDER}{s.MAGENTA}Available Profiles:{s.RESET}") - if not uninstalled_profiles: - print(" (all profiles installed)") - else: - for profile in uninstalled_profiles: - print(f" {profile}") diff --git a/src/diffpy/cmi/version.py b/src/diffpy/cmi/version.py deleted file mode 100644 index 319c7d7..0000000 --- a/src/diffpy/cmi/version.py +++ /dev/null @@ -1,25 +0,0 @@ -#!/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 and members of the Billinge Group. -# -# See GitHub contributions for a more detailed list of contributors. -# https://github.com/diffpy/diffpy.cmi/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 version - -__version__ = version("diffpy.cmi") - -# End of file diff --git a/tests/conftest.py b/tests/conftest.py deleted file mode 100644 index 6f8d937..0000000 --- a/tests/conftest.py +++ /dev/null @@ -1,142 +0,0 @@ -import json -from pathlib import Path - -import matplotlib -import pytest - - -@pytest.fixture(scope="function") -def example_cases(tmp_path_factory): - """Copy the entire examples tree into a temp directory once per test - session. - - Returns the path to that copy. - """ - root_temp_dir = tmp_path_factory.mktemp("temp") - cwd = root_temp_dir / "cwd" - cwd.mkdir(parents=True, exist_ok=True) - existing_dir = cwd / "existing_target" - existing_dir.mkdir(parents=True, exist_ok=True) - - # case 1: pack with no examples - case1ex_dir = root_temp_dir / "case1" / "docs" / "examples" - case1 = case1ex_dir / "empty_pack" # empty_pack - case1.mkdir(parents=True, exist_ok=True) - case1req_dir = root_temp_dir / "case1" / "requirements" / "packs" - case1req_dir.mkdir(parents=True, exist_ok=True) - - # Case 2: pack with multiple examples - case2ex_dir = root_temp_dir / "case2" / "docs" / "examples" - case2a = ( - case2ex_dir / "full_pack" / "ex1" / "solution" / "diffpy-cmi" - ) # full_pack, ex1 - case2a.mkdir(parents=True, exist_ok=True) - (case2a / "script1.py").write_text(f"# {case2a.name} script1\n") - - case2b = ( - case2ex_dir / "full_pack" / "ex2" / "random" / "path" - ) # full_pack, ex2 - case2b.mkdir(parents=True, exist_ok=True) - (case2b / "script1.py").write_text(f"# {case2b.name} script1\n") - (case2b / "script2.py").write_text(f"# {case2b.name} script2\n") - - case2req_dir = root_temp_dir / "case2" / "requirements" / "packs" - case2req_dir.mkdir(parents=True, exist_ok=True) - - # Case 3: multiple packs with multiple examples - case3ex_dir = root_temp_dir / "case3" / "docs" / "examples" - case3a = case3ex_dir / "packA" / "ex1" # packA, ex1 - case3a.mkdir(parents=True, exist_ok=True) - (case3a / "script1.py").write_text(f"# {case3a.name} script1\n") - - case3b = case3ex_dir / "packA" / "ex2" / "solutions" # packA, ex2 - case3b.mkdir(parents=True, exist_ok=True) - (case3b / "script2.py").write_text(f"# {case3b.name} script2\n") - - case3c = ( - case3ex_dir / "packB" / "ex3" / "more" / "random" / "path" - ) # packB, ex3 - case3c.mkdir(parents=True, exist_ok=True) - (case3c / "script3.py").write_text(f"# {case3c.name} script3\n") - (case3c / "script4.py").write_text(f"# {case3c.name} script4\n") - - case3req_dir = root_temp_dir / "case3" / "requirements" / "packs" - case3req_dir.mkdir(parents=True, exist_ok=True) - - # Case 4: no pack found (empty directory) - case4ex_dir = root_temp_dir / "case4" / "docs" / "examples" - case4 = case4ex_dir - case4.mkdir(parents=True, exist_ok=True) - case4req_dir = root_temp_dir / "case4" / "requirements" / "packs" - case4req_dir.mkdir(parents=True, exist_ok=True) - - # Case 5: multiple packs with the same example names - case5ex_dir = root_temp_dir / "case5" / "docs" / "examples" - - case5a = case5ex_dir / "packA" / "ex1" / "path1" # packA, ex1 - case5a.mkdir(parents=True, exist_ok=True) - (case5a / "script1.py").write_text(f"# {case5a.name} script1\n") - - case5b = case5ex_dir / "packB" / "ex1" / "path2" # packB, ex1 - case5b.mkdir(parents=True, exist_ok=True) - (case5b / "script2.py").write_text(f"# {case5b.name} script2\n") - - case5c = case5ex_dir / "packA" / "ex2" # packA, ex2 - case5c.mkdir(parents=True, exist_ok=True) - (case5c / "script3.py").write_text(f"# {case5c.name} script3\n") - - case5d = case5ex_dir / "packB" / "ex3" - case5d.mkdir(parents=True, exist_ok=True) - (case5d / "script4.py").write_text(f"# {case5d.name} script4\n") - - case5e = case5ex_dir / "packB" / "ex4" - case5e.mkdir(parents=True, exist_ok=True) - (case5e / "script5.py").write_text(f"# {case5e.name} script5\n") - - case5reqs_dir = root_temp_dir / "case5" / "requirements" - case5packs_dir = case5reqs_dir / "packs" - case5packs_dir.mkdir(parents=True, exist_ok=True) - (case5packs_dir / "packA.txt").write_text("requests") - (case5packs_dir / "packB.txt").write_text("attrs") - - case5profiles_dir = case5reqs_dir / "profiles" - case5profiles_dir.mkdir(parents=True, exist_ok=True) - profileAyml = """\ -packs: -- packA - -extras: -- ipykernel - """ - profileByml = """\ -packs: -- packB - -extras: -- notebook - """ - (case5profiles_dir / "profileA.yml").write_text(profileAyml) - (case5profiles_dir / "profileB.yml").write_text(profileByml) - - yield root_temp_dir - - -@pytest.fixture(scope="session", autouse=True) -def use_headless_matplotlib(): - """Force matplotlib to use a headless backend during tests.""" - matplotlib.use("Agg") - - -@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_packsmanager.py b/tests/test_packsmanager.py deleted file mode 100644 index 61813d2..0000000 --- a/tests/test_packsmanager.py +++ /dev/null @@ -1,397 +0,0 @@ -import os -import re -from pathlib import Path - -import pytest - -from diffpy.cmi import installer -from diffpy.cmi.packsmanager import PacksManager, Styles - - -def paths_and_names_match(expected, actual, root): - """Compare two tuples (example_name, path), ignoring temp dir - differences.""" - if len(expected) != len(actual): - return False - for (exp_name, exp_path), (act_name, act_path) in zip(expected, actual): - if exp_name != act_name: - return False - actual_rel_path = act_path.relative_to(root).as_posix() - expected_path_norm = Path(exp_path).as_posix() - if actual_rel_path != expected_path_norm: - return False - return True - - -example_params = [ - # 1) pack with no examples. Expect {'empty_pack': []} - # 2) pack with multiple examples. - # Expect {'full_pack': [('example1`, path_to_1'), 'example2', path_to_2)] - # 3) multiple packs. Expect dict with multiple pack:tuple pairs - # 4) no pack found. Expect {} - # case 1: pack with no examples. Expect {'empty_pack': []} - # 5) multiple packs with the same example names - # Expect dict with multiple pack:tuple pairs - ( - "case1", - {"empty_pack": []}, - ), - # case 2: pack with multiple examples. - # Expect {'full_pack': [('example1', path_to_1), - # ('example2', path_to_2)]} - ( - "case2", - { - "full_pack": [ - ("ex1", "case2/docs/examples/full_pack/ex1"), - ("ex2", "case2/docs/examples/full_pack/ex2"), - ] - }, - ), - # case 3: multiple packs. Expect dict with multiple pack:tuple pairs - ( - "case3", - { - "packA": [ - ("ex1", "case3/docs/examples/packA/ex1"), - ("ex2", "case3/docs/examples/packA/ex2"), - ], - "packB": [("ex3", "case3/docs/examples/packB/ex3")], - }, - ), - ( # case 4: no pack found. Expect {} - "case4", - {}, - ), - ( # case 5: multiple packs with duplicate example names - # Expect dict with multiple pack:tuple pairs - "case5", - { - "packA": [ - ("ex1", "case5/docs/examples/packA/ex1"), - ("ex2", "case5/docs/examples/packA/ex2"), - ], - "packB": [ - ("ex1", "case5/docs/examples/packB/ex1"), - ("ex3", "case5/docs/examples/packB/ex3"), - ("ex4", "case5/docs/examples/packB/ex4"), - ], - }, - ), -] - - -@pytest.mark.parametrize("input,expected", example_params) -def test_available_examples(input, expected, example_cases): - case_dir = example_cases / input - pkmg = PacksManager(case_dir) - actual = pkmg.available_examples() - assert actual.keys() == expected.keys() - for pack in expected: - assert paths_and_names_match( - expected[pack], actual[pack], example_cases - ) - - -@pytest.mark.parametrize("input,expected", example_params) -def test_tmp_file_structure(input, expected, example_cases): - example_path = example_cases / input - for path in example_path.rglob("*"): - if path.suffix: - assert path.is_file() - else: - assert path.is_dir() - - -copy_params = [ - # Test various use cases to copy_examples on case5 - # 1) copy one example (ambiguous) - # 2) copy list of examples from same pack (ambiguous) - # 3) copy one example (unambiguous) - # 4) copy list of examples from same pack (unambiguous) - # 5) copy list of examples from different packs (unambiguous) - # 6) copy all examples from a pack - # 7) copy all examples from list of packs - # 8) copy all examples from all packs - ( # 1) copy one example, (ambiguous) - ["ex1"], - [ - Path("packA/ex1/path1/script1.py"), - Path("packB/ex1/path2/script2.py"), - ], - ), - ( # 2) copy list of examples from same pack (ambiguous) - ["ex1", "ex2"], - [ - Path("packA/ex1/path1/script1.py"), - Path("packB/ex1/path2/script2.py"), - Path("packA/ex2/script3.py"), - ], - ), - ( # 3) copy one example (unambiguous) - ["ex2"], - [ - Path("packA/ex2/script3.py"), - ], - ), - ( # 4) copy list of examples from same pack (unambiguous) - ["ex3", "ex4"], - [ - Path("packB/ex3/script4.py"), - Path("packB/ex4/script5.py"), - ], - ), - ( # 5) copy list of examples from different packs (unambiguous) - ["ex2", "ex3"], - [ - Path("packA/ex2/script3.py"), - Path("packB/ex3/script4.py"), - ], - ), - ( # 6) copy all examples from a pack - ["packA"], - [ - Path("packA/ex1/path1/script1.py"), - Path("packA/ex2/script3.py"), - ], - ), - ( # 7) copy all examples from list of packs - ["packA", "packB"], - [ - Path("packA/ex1/path1/script1.py"), - Path("packA/ex2/script3.py"), - Path("packB/ex1/path2/script2.py"), - Path("packB/ex3/script4.py"), - Path("packB/ex4/script5.py"), - ], - ), - ( # 8) copy all examples from all packs - ["all"], - [ - Path("packA/ex1/path1/script1.py"), - Path("packA/ex2/script3.py"), - Path("packB/ex1/path2/script2.py"), - Path("packB/ex3/script4.py"), - Path("packB/ex4/script5.py"), - ], - ), -] - - -# input: list of str - cli input(s) to copy_examples -# expected_paths: list of Path - expected relative paths to copied examples -@pytest.mark.parametrize("input,expected_paths", copy_params) -def test_copy_examples(input, expected_paths, example_cases): - examples_dir = example_cases / "case5" - pm = PacksManager(root_path=examples_dir) - target_dir = example_cases / "user_target" - pm.copy_examples(input, target_dir=target_dir) - actual = sorted(target_dir.rglob("*.py")) - expected = sorted([target_dir / path for path in expected_paths]) - assert actual == expected - for path in expected_paths: - copied_path = target_dir / path - original_path = examples_dir / path - if copied_path.is_file() and original_path.is_file(): - assert copied_path.read_text() == original_path.read_text() - - -# Test default and targeted copy_example location on case5 -# input: str or None - path arg to copy_examples -# expected: Path - expected relative path to copied example -@pytest.mark.parametrize( - "input,expected_paths", - [ - ( - None, - [ - Path("cwd/packA/ex1/path1/script1.py"), - Path("cwd/packA/ex2/script3.py"), - ], - ), - # input is a target dir that doesn't exist yet - # expected target dir to be created and examples copied there - ( - Path("user_target"), - [ - Path("cwd/user_target/packA/ex1/path1/script1.py"), - Path("cwd/user_target/packA/ex2/script3.py"), - ], - ), - # input is a target dir that already exists - # expected examples copied into existing dir - ( - Path("existing_target"), - [ - Path("cwd/existing_target/packA/ex1/path1/script1.py"), - Path("cwd/existing_target/packA/ex2/script3.py"), - ], - ), - ], -) -def test_copy_examples_location(input, expected_paths, example_cases): - examples_dir = example_cases / "case5" - os.chdir(example_cases / "cwd") - pm = PacksManager(root_path=examples_dir) - pm.copy_examples(["packA"], target_dir=input) - target_directory = ( - Path.cwd() if input is None else example_cases / "cwd" / input - ) - actual = sorted(target_directory.rglob("*.py")) - expected = sorted([example_cases / path for path in expected_paths]) - assert actual == expected - - -# Test bad inputs to copy_examples on case3 -# These include: -# 1) Input not found (example or pack) -# 2) Mixed good and bad inputs -# 3) Path to directory already exists -# 4) No input provided -@pytest.mark.parametrize( - "bad_inputs,expected,path,is_warning", - [ - ( - # 1) Input not found (example or pack). - # Expected: Raise an error with the message. - ["bad_example"], - "No examples or packs found for input: 'bad_example'", - None, - False, - ), - ( - # 2) Mixed good example and bad input. - # Expected: Raise an error with the message. - ["ex1", "bad_example"], - "No examples or packs found for input: 'bad_example'", - None, - False, - ), - ( - # 3) Mixed good pack and bad input. - # Expected: Raise an error with the message. - ["packA", "bad_example"], - "No examples or packs found for input: 'bad_example'", - None, - False, - ), - ( - # 4) Path to directory already exists. - # Expected: Raise a warning with the message. - ["ex1"], - ( - "WARNING: Example 'packA/ex1' already exists at" - " the specified target directory. " - "Existing files were left unchanged; new or missing " - "files were copied. " - "To overwrite everything, rerun with --force." - ), - Path("docs/examples/"), - True, - ), - ], -) -def test_copy_examples_bad( - bad_inputs, expected, path, is_warning, example_cases, capsys -): - examples_dir = example_cases / "case3" - pm = PacksManager(root_path=examples_dir) - target_dir = None if path is None else examples_dir / path - if is_warning: - pm.copy_examples(bad_inputs, target_dir=target_dir) - captured = capsys.readouterr() - actual = captured.out - assert re.search(re.escape(expected), actual) - else: - with pytest.raises(FileNotFoundError, match=re.escape(expected)): - pm.copy_examples(bad_inputs, target_dir=target_dir) - - -@pytest.mark.parametrize( - "expected_paths,force", - [ - ( - [ # UC1: copy examples to target dir with overwrite - # expected: Existing files are overwritten and new files copied - Path("packA/ex1/script1.py"), - Path("packA/ex2/solutions/script2.py"), - ], - True, - ), - ( - [ # UC2: copy examples to target dir without overwrite - # expected: Existing files are left unchanged; new files copied - Path("packA/ex1/path1/script1.py"), - Path("packA/ex1/script1.py"), - Path("packA/ex2/solutions/script2.py"), - Path("packA/ex2/script3.py"), - ], - False, - ), - ], -) -def test_copy_examples_force(example_cases, expected_paths, force): - examples_dir = example_cases / "case3" - pm = PacksManager(root_path=examples_dir) - case5dir = example_cases / "case5" / "docs" / "examples" - pm.copy_examples(["packA"], target_dir=case5dir, force=force) - actual = sorted((case5dir / "packA").rglob("*.py")) - expected = sorted([case5dir / path for path in expected_paths]) - assert actual == expected - for path in expected_paths: - copied_path = case5dir / path - original_path = examples_dir / path - if copied_path.is_file() and original_path.is_file(): - assert copied_path.read_text() == original_path.read_text() - - -s = Styles() -install_params = [ - ( # input: packs to install - # expected: output showing packA installed but not packB - ("packA",), - f"""{s.BOLD}{s.UNDER}{s.BLUE}Installed Packs:{s.RESET} - packA - -{s.BOLD}{s.UNDER}{s.BLUE}Available Packs:{s.RESET} - packB - -{s.BOLD}{s.UNDER}{s.CYAN}Examples:{s.RESET} - {s.BOLD}packA:{s.RESET} - - ex1 - - ex2 - {s.BOLD}packB:{s.RESET} - - ex1 - - ex3 - - ex4""", - ), -] - - -@pytest.mark.parametrize("packs_to_install,expected", install_params) -def test_print_packs_and_examples( - packs_to_install, expected, example_cases, capsys, mocker -): - case5dir = example_cases / "case5" - req_dir = case5dir / "requirements" / "packs" - - installed_reqs = [] - for pack in packs_to_install: - req_file = req_dir / f"{pack}.txt" - for line in req_file.read_text().splitlines(): - line = line.strip() - if line and not line.startswith("#"): - installed_reqs.append(line) - - def mock_is_installed(name: str) -> bool: - return name in installed_reqs - - mocker.patch.object( - installer, "_is_installed", side_effect=mock_is_installed - ) - pm = PacksManager(root_path=case5dir) - pm.print_packs() - pm.print_examples() - captured = capsys.readouterr() - actual = captured.out - assert actual.strip() == expected.strip() diff --git a/tests/test_profilesmanager.py b/tests/test_profilesmanager.py deleted file mode 100644 index a9656c5..0000000 --- a/tests/test_profilesmanager.py +++ /dev/null @@ -1,47 +0,0 @@ -import pytest -import yaml - -from diffpy.cmi.packsmanager import Styles -from diffpy.cmi.profilesmanager import ProfilesManager - -s = Styles() -install_params = [ - ( # input: profiles to install - # expected: print_profile output showing profileA - # installed but not profileB - ("profileA",), - f"""{s.BOLD}{s.UNDER}{s.MAGENTA}Installed Profiles:{s.RESET} - profileA - -{s.BOLD}{s.UNDER}{s.MAGENTA}Available Profiles:{s.RESET} - profileB -""", - ), -] - - -@pytest.mark.parametrize("profiles_to_install,expected", install_params) -def test_print_profiles( - profiles_to_install, expected, example_cases, capsys, mocker -): - case5dir = example_cases / "case5" - req_dir = case5dir / "requirements" / "profiles" - - installed_reqs = [] - for profile in profiles_to_install: - req_file = req_dir / f"{profile}.yml" - content = yaml.safe_load(req_file.read_text()) - for pack in content.get("packs", []): - installed_reqs.append(pack) - - def fake_check_profile(identifier): - return identifier == "profileA" - - mocker.patch.object( - ProfilesManager, "check_profile", side_effect=fake_check_profile - ) - pfm = ProfilesManager(root_path=case5dir) - pfm.print_profiles() - captured = capsys.readouterr() - actual = captured.out - assert actual.strip() == expected.strip() diff --git a/tests/test_version.py b/tests/test_version.py deleted file mode 100644 index e562d33..0000000 --- a/tests/test_version.py +++ /dev/null @@ -1,10 +0,0 @@ -"""Unit tests for __version__.py.""" - -import diffpy.cmi # noqa - - -def test_package_version(): - """Ensure the package version is defined and not set to the initial - placeholder.""" - assert hasattr(diffpy.cmi, "__version__") - assert diffpy.cmi.__version__ != "0.0.0" diff --git a/tutorials/core.html b/tutorials/core.html new file mode 100644 index 0000000..e2b1c48 --- /dev/null +++ b/tutorials/core.html @@ -0,0 +1,149 @@ + + + + + + + + + core — diffpy.cmi 3.1.1 documentation + + + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

core

+

To copy an example to your current working directory, use the command cmi copy <example-name>.

+
+

Available Examples

+
    +

  • linefit

    • +
+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/tutorials/index.html b/tutorials/index.html new file mode 100644 index 0000000..4f83301 --- /dev/null +++ b/tutorials/index.html @@ -0,0 +1,144 @@ + + + + + + + + + Examples by pack — diffpy.cmi 3.1.1 documentation + + + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

Examples by pack

+
+ +
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/tutorials/pdf.html b/tutorials/pdf.html new file mode 100644 index 0000000..03f369f --- /dev/null +++ b/tutorials/pdf.html @@ -0,0 +1,475 @@ + + + + + + + + + pdf — diffpy.cmi 3.1.1 documentation + + + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

pdf

+

To copy an example to your current working directory, use the command cmi copy <example-name>.

+
+

Available Examples

+
    +

  • ch03NiModelling

    • +

  • ch05Fit2Phase

    • +

  • ch06RefineCrystalStructureGen

    • +

  • ch07StructuralPhaseTransitions

    • +

  • ch08NPRefinement

    • +

  • ch11ClusterXYZ

    • +
+
+
+

Ni PDF Fitting Tutorial

+

The atomic pair distribution function (PDF) provides a powerful route to understanding the local atomic structure of materials in real space. +Despite its utility, PDF fitting and analysis can be challenging. +The process of understand PDFs requires time, care, and the development of intuition to connect structural models to experimental data. +Hopefully by the end of this tutorial series, PDF fitting will go from being a mysterious black box to a powerful tool in your structural analysis.

+

Example usage of diffpy.cmi can be found at this GitHub repo.

+
+

Structural parameters

+

Before we start fitting PDFs, lets first understand the parameters that will be refined on and what they mean. +It is important to understand these parameters as they will help you gain better insight into the fitting process and +how to interpret the results.

+ ++++++ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

PDF Parameter

Description

Refineable?

Structural or Instrumental?

a, b, c

Lattice parameters of the crystal structure.

Yes

Structural

alpha, beta, gamma

Angles between lattice vectors

Yes

Structural

delta1

Constant (r-independent) peak broadening parameter accounting for uniform broadening of PDF peaks due to static disorder or residual instrumental effects.

Yes

Both

delta2

Correlated motion parameter accounting for r-dependent broadening (increases with r) of PDF peaks due to correlated atomic motion.

Yes

Structural

biso or Uiso

Isotropic atomic displacement parameter (ADP); models thermal vibration/disorder for each atom type. (note: biso=8*pi^2*Uiso)

Yes

Structural

uij

Anisotropic ADPs constrained by space group symmetry.

Yes

Structural

dscale

Correction factor for background or density mismatch.

Sometimes; often fixed

Instrumental

sratio

Ratio of coherent to incoherent scattering, used in some models.

Sometimes

Instrumental

+
+
+

Dataset parameters

+ ++++++ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

PDF Parameter

Description

Refineable?

Structural or Instrumental?

scale

Overall scaling factor between calculated and observed PDFs; sets the absolute intensity.

Yes

Instrumental

qdamp

Damping of PDF peaks due to limited experimental Q-range. Typically affects high-r ripples and overall peak amplitudes.

Yes

Instrumental

qbroad

Instrumental or sample-related broadening of PDF peaks. This is due to the fact that diffraction peaks have different widths as a function of Q.

Yes

Instrumental

qmin

Minimum Q included in the fit; sets the lower bound of the fourier transform (converting S(Q) to G(r)).

No, from experiment/setup

Instrumental

qmax

Maximum Q included in the fit; sets the upper bound of the fourier transform (converting S(Q) to G(r)).

No, from experiment/setup

Instrumental

rmin

Minimum r (distance) included in the fit; sets the lower bound of the fitting range.

No, from experiment/setup

Instrumental

rmax

Maximum r (distance) included in the fit; sets the upper bound of the fitting range.

No, from experiment/setup

Instrumental (unless fitting to nanoparticles)

+
+
+

Bulk Ni PDF fitting

+

Although it is easier (and recommended) to fit PDFs of bulk homogeneous materials in PDFgui, +fitting a bulk PDF in diffpy.cmi will provide you with a deeper insight into the fitting process. Additionally, this pedagogical +example will help you build up confidence in using diffpy.cmi.

+

For bulk PDFs, we highly recommend using PDFgui. PDFgui is a great stepping stone before using diffpy.cmi. +If you don’t know how to use PDFgui, please see this +PDFgui tutorial +to fit the same Ni PDF with PDFgui.

+
+

Data Download

+

To download the data and scripts for this fit, type in your command line,

+
cmi copy ch03NiModelling
+
+
+

This will copy the example directory ch03NiModelling to your current working directory. +Within this directory exists data for this exercise and a script to fit the bulk Ni PDF. +Below walks you through the code in the script step-by-step.

+
+
    +

  1. To start, we must first import all necessary modules and packages.

    +
    import matplotlib.pyplot as plt
+import numpy as np
+
+from diffpy.utils.parsers.loaddata import loadData
+from diffpy.structure import loadStructure
+from diffpy.srfit.fitbase import FitContribution, FitRecipe
+from diffpy.srfit.fitbase import Profile
+from diffpy.srfit.pdf import PDFParser, PDFGenerator
+from diffpy.structure.parsers import getParser
+from diffpy.srfit.structure import constrainAsSpaceGroup
+
    +
    +
    2. +

  2. As a sanity check, lets load the cif and PDF data to see what they look like.

    +
    stru_path = "~/path/to/data/Ni.cif"
+data_path = "~/path/to/data/Ni.gr"
+# Load the structure and PDF data
+structure = loadStructure(stru_path)
+pdf_data = loadData(data_path)
+print("Ni cif file:")
+print(structure)
+
+r = pdf_data[:, 0]
+g = pdf_data[:, 1]
+plt.plot(r, g, label="PDF Data")
+plt.xlabel("r (Angstrom)")
+plt.ylabel("G(r)")
+plt.title("Ni PDF Data")
+plt.legend()
+plt.show()
+
    +
    +
    3. +

  3. Once you see the data and have a feel for it, we can begin the fitting process. We will first define +the Dataset parameters and Structural parameters. These values +will be used to initialize our fit. Given this data, these values are reasonable starting points.

    +
    PDF_RMIN = 1.5
+PDF_RMAX = 50
+PDF_RSTEP = 0.01
+QMAX = 25
+QMIN = 0.1
+CUBICLAT_I = 3.52
+SCALE_I = 0.4
+UISO_I = 0.005
+DELTA2_I = 2
+QDAMP_I = 0.04
+QBROAD_I = 0.02
+
    +
    +
    4. +

  4. Now, we will define a function called make_recipe. +This function will essentially tell the fit what to do. It contains all the necessary parameters and +contributions for the PDF fitting process. Because looking at a function with a lot of code is scary, +here is a gist of what the function does.

    +codecov-in-pr-comment + +
      +

    • Parses PDF data: Given the PDF data file it extracts the Q_min and Q_max values.

      • +

    • Parses cif file: Given the cif file it extracts the structure and space group information.

      • +

    • Simulates a PDF: Given the structure, it computes a simulated PDF over predefined r-range.

      • +

    • Creates a Fit Contribution: This will hold the simulated PDF and the experimental PDF.

      • +

    • Creates a Fit Recipe: This is the main recipe that combines all contributions and parameters for the fit.

      • +

    • Refines params based on Fit Recipe: When the function is called, the parameters defined in the fit recipe are refined to best fit the data.

      • +
    +
    def make_recipe(cif_path, dat_path):
+
+    # 1. Get structural info
+    p_cif = getParser('cif') # Get the parser for CIF files
+    stru = p_cif.parseFile(cif_path) # Using the parser, load the structure from the CIF
+    sg = p_cif.spacegroup.short_name # Get the space group to constrain the fit later on
+
+    # 2. Get PDF data
+    profile = Profile() # Create a Profile object to hold PDF data and metadata
+    parser = PDFParser() # Create a PDFParser to get the appropriate Q_min and Q_max
+    parser.parseFile(dat_path) # Parse the PDF data file
+    profile.loadParsedData(parser) # Load the parsed PDF data into the profile
+    profile.setCalculationRange(
+        xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP
+    )  # Set the calculation range for the PDF fit
+
+    # 3. Create a PDFGenerator to generate a simulated PDF from the structure
+    genpdf = PDFGenerator("generatedPDF") # Give the generator a name
+    genpdf.setStructure(stru, periodic=True) # Give the generator the structure
+
+    # 4. Create a Fit Contribution object
+    contribution = FitContribution("niPDFfit") # Give the contribution a name
+    contribution.addProfileGenerator(genpdf) # Add the PDFGenerator to the contribution
+
+    # 5. Add the Profile to the contribution
+    contribution.setProfile(profile, xname="r") # Add the Profile to the contribution
+
+    # 6. Set the equation used to combine the simulated PDF with the experimental PDF
+    contribution.setEquation("s1*generatedPDF") # scaling factor for the simulated PDF
+
+    # 7. Create a Fit Recipe which turns our physics model into a mathematical recipe
+    recipe = FitRecipe()
+    recipe.addContribution(contribution) # Add the contribution to the recipe
+
+    # 8. Initialize the experimental parameters
+    recipe.niPDFfit.generatedPDF.qdamp.value = QDAMP_I
+    recipe.niPDFfit.generatedPDF.qbroad.value = QBROAD_I
+    recipe.niPDFfit.generatedPDF.setQmin(QMIN)
+    recipe.niPDFfit.generatedPDF.setQmax(QMAX)
+
+    # 9. Add scaling factor to the recipe
+    recipe.addVar(contribution.s1, value=SCALE_I, tag="scale")
+
+    # 10. Add structural params to recipe, constraining them to the space group
+    spacegroupparams = constrainAsSpaceGroup(genpdf.phase, sg) # Extract SG constraints
+    for par in spacegroupparams.latpars: # Iterate over constrained lattice parameters
+        recipe.addVar(par,
+                        value=CUBICLAT_I,
+                        name="fcc_lat",
+                        tag="lat")
+    for par in spacegroupparams.adppars: # Iterate over constrained ADPs
+        recipe.addVar(par,
+                        value=UISO_I,
+                        fixed=False,
+                        name="fcc_ADP",
+                        tag="adp")
+    recipe.addVar(genpdf.delta2,
+                    name="Ni_Delta2",
+                    value=DELTA2_I,
+                    tag="d2") # Add delta2 parameter for PDF peak broadening
+
+    # 11. Add instrumental Qdamp and Qbroad parameters to the recipe
+    recipe.addVar(genpdf.qdamp,
+                    fixed=False,
+                    name="Calib_Qdamp",
+                    value=QDAMP_I,
+                    tag="inst")
+    recipe.addVar(genpdf.qbroad,
+                    fixed=False,
+                    name="Calib_Qbroad",
+                    value=QBROAD_I,
+                    tag="inst")
+    return recipe
+
    +
    +
    5. +

  5. Now we can call make_recipe and plot the fit, experimental, and difference curves to evaluate how well the data fit.

    +
    recipe = make_recipe(cif_path, dat_path) # Call the function to create the fit recipe
+recipe()
+r = recipe.pdfcontrib.profile.x
+g = recipe.pdfcontrib.profile.y
+gcalc = recipe.pdfcontrib.profile.ycalc
+diffzero = -0.65 * max(g) * np.ones_like(g) # offset the difference curve
+diff = g - gcalc + diffzero
+
+plt.figure(figsize=(15, 6))
+plt.scatter(r, g, label="Experimental PDF")
+plt.plot(r, gcalc, label="Fitted PDF")
+plt.plot(r, diff, label="Difference")
+
+plt.xlabel("r (Angstrom)")
+plt.ylabel("G(r)")
+plt.title("Ni PDF Fit")
+plt.legend()
+plt.show()
+
    +
    +

    Once you run the above code, you should see a plot similar to the one below.

    +codecov-in-pr-comment + +
    6. +
+

Congratulations! You have successfully fit a bulk Ni PDF using diffpy.cmi. You are now one step closer to becoming a PDF fitting expert.

+
+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/validators/validate_examples.py b/validators/validate_examples.py deleted file mode 100644 index 3fd2cde..0000000 --- a/validators/validate_examples.py +++ /dev/null @@ -1,32 +0,0 @@ -import runpy -import shutil -from pathlib import Path - -import pytest - -PROJECT_ROOT = Path(__file__).resolve().parents[1] -EXAMPLES_ROOT = PROJECT_ROOT / "docs" / "examples" - - -@pytest.fixture(scope="session") -def tmp_examples(tmp_path_factory): - """Copy the entire examples/ tree into a temp directory once per - test session. - - Returns the path to that copy. - """ - tmpdir = tmp_path_factory.mktemp("examples") - tmp_examples = tmpdir / "examples" - shutil.copytree(EXAMPLES_ROOT, tmp_examples) - yield tmp_examples - - -def test_all_examples(tmp_examples): - """Run all example scripts to ensure they execute without error.""" - scripts = list(tmp_examples.rglob("**/solutions/diffpy-cmi/*.py")) - # sort list so that fitBulkNi.py runs first - scripts.sort(key=lambda s: 0 if s.name == "fitBulkNi.py" else 1) - for script in scripts: - script_relative_path = script.relative_to(tmp_examples) - print(f"Testing {script_relative_path}") - runpy.run_path(str(script), run_name="__main__") diff --git a/writing-script.html b/writing-script.html new file mode 100644 index 0000000..3478366 --- /dev/null +++ b/writing-script.html @@ -0,0 +1,492 @@ + + + + + + + + + Writing a script with diffpy.cmi — diffpy.cmi 3.1.1 documentation + + + + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

Writing a script with diffpy.cmi

+

This guide provides a step-by-step walkthrough for creating a basic script using the diffpy.cmi framework. +We will follow the linefit example so you can familiarize yourself with the structure of a CMI script.

+

If you would like, copy the linefit example to your current working directory by running,

+
cmi copy linefit
+
+
+

To demonstrate how to fit data in diffpy.cmi, we will start by trying to fit a simple line to some synthetic data.

+

First, lets install the plotting pack if you haven’t already done so.

+
cmi install plotting
+
+
+

Now, open up a new Python script and start by importing the necessary modules,

+
import matplotlib.pyplot as plt
+import numpy as np
+from scipy.optimize import leastsq
+
+from diffpy.srfit.fitbase import (
+    FitContribution,
+    FitRecipe,
+    FitResults,
+    Profile,
+)
+
+
+
+

Generate Synthetic Data

+

Let’s generate some synthetic data to fit, This data will be a simple line with some added noise,

+
# Generate synthetic data
+xobs = np.arange(-10, 10.1)
+sigma_yobs = 0.3 * np.ones_like(xobs) * np.random.randn(xobs.size) # random error
+yobs = 0.5 * xobs + 3 + sigma_yobs
+
+
+

Lets now visualize the data by plotting it,

+
plt.figure(figsize=(10, 6))
+plt.plot(xobs, yobs, marker='o', linestyle="none", label="Observed Data")
+plt.legend()
+plt.show()
+
+
+

You should see a scatter plot that looks something like this,

+Scatter plot of synthetic data + +
+
+

Profile

+

Great, now lets begin setting up our fitting framework. We will start by creating a Profile to hold our data. +This is done to encapsulate the observed data so that it can be used in the fitting process.

+
# Create a Profile to hold the data
+linedata = Profile()
+linedata.setObservedProfile(xobs, yobs, sigma_yobs)
+
+
+
+
+

FitContribution

+

Now it’s time to define our model in a FitContribution. +A FitContribution is a container that holds the model function and its associated parameters.

+
+

Setting Fit Equation

+

In this case, our model is a simple linear function defined by the equation y = Ax + B,

+
# Define a FitContribution: linear model A*x + B
+linefit = FitContribution("linefit")
+linefit.setProfile(linedata)
+linefit.setEquation("A * x + B")
+
+
+

To see the parameters we just created, we can print them out,

+
linefit.show()
+
+
+

This should output something like,

+
Parameters
+------------------------------------------------------------------------------
+x   [-10.  -9.  -8.  -7.  -6.  -5.  -4.  -3.  -2.  -1.   0.   1.   2.   3.
+y   [-1.8053485  -1.56263035 -1.11627164 -0.4137478   0.68210214  0.58758801
+dy  [0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3
+B   None
+A   None
+
+
+
+
+

Initialize Fitting Parameters

+

Note that A and B are set to None since we haven’t assigned them any initial values yet. +To do that, we can set them like this,

+
linefit.A = 3
+linefit.B = 5
+print("Initial A value:", linefit.A.value)
+print("Initial B value:", linefit.B.value)
+
+
+

This should output,

+
Initial A value: 3
+Initial B value: 5
+
+
+
+
+
+

FitRecipe

+

Now that we have our model defined and initlialized, we can create a FitRecipe. +The FitRecipe is the main container that holds all the FitContributions +and manages the fitting process.

+
# Create a FitRecipe to manage fitting
+recipe = FitRecipe()
+
+
+
+

Adding FitContribution to FitRecipe

+

We can now add our linefit contribution to the recipe and print out the parameters,

+
recipe.clearFitHooks()
+recipe.addContribution(linefit)
+recipe.show()
+
+
+

This should output something like,

+
Parameters
+------------------------------------------------------------------------------
+linefit.x   [-10.  -9.  -8.  -7.  -6.  -5.  -4.  -3.  -2.  -1.   0.   1.   2.
+linefit.y   [-1.67605745 -1.19031421 -1.40162608 -0.90829441  0.38607679  0.44
+linefit.dy  [0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0
+linefit.B   5
+linefit.A   3
+
+
+

Now you can see that the parameters are prefixed with linefit., +indicating they belong to the linefit contribution. Also, note that A and B now +have initial values assigned.

+
+
+
+

Add Variables to Fit

+

With everything set up, we can now mark the parameters we want to refine during the fitting process. +This is done using the .addVar() method of the FitRecipe,

+
recipe.addVar(recipe.linefit.A)
+recipe.addVar(recipe.linefit.B)
+
+
+

To see the variables that will be refined, we can print them out,

+
print("recipe.A =", recipe.A)
+print("recipe.A.value =", recipe.A.value)
+print("recipe.values =", recipe.values)
+print("recipe.names =", recipe.names)
+print("recipe.residual() =", recipe.residual())
+
+
+

This should output something like,

+
recipe.A = ParameterProxy(A)
+recipe.A.value = 3
+recipe.values = [3 5]
+recipe.names = ['A', 'B']
+recipe.residual() = [-78.18212598 -67.62039727 -60.63792074 -52.12278541 -41.97888213
+-34.76069913 -27.49568671 -17.88327019 -10.00997001  -1.21702776
+6.79454602  15.44637505  21.39664018  32.98689369  40.26685555
+47.96728622  57.81169457  65.48416201  73.74878531  81.40669851
+90.08765793]
+
+
+

The recipe.residual() method computes the difference between the observed data and the model prediction. +As you can see, the residuals are quite large at this point since we haven’t performed any fitting yet.

+

To better visualize the residuals, we can plot them,

+
ycalc = linefit.A.value * xobs + linefit.B.value
+
+plt.figure(figsize=(10, 6))
+plt.plot(xobs, yobs, marker='o', linestyle='None', label="Observed Data")
+plt.plot(xobs, ycalc, label="Calculated Fit: Ax + B")
+plt.legend()
+plt.show()
+
+
+

You should see a plot that looks something like this,

+Plot of observed data and initial fit + +

As you can see, the initial fit is quite poor, which is expected since we haven’t refined the parameters yet. +So… lets refine them!

+
+
+

Perform the Least-Squares Fit

+

Now we are ready to perform the least squares fitting using the leastsq function from scipy.optimize. +The leastsq function minimizes the sum of squares between the observed data and the model prediction +by adjusting the parameters we marked for refinement. The least-squares algorithm is given by,

+
+\[\text{minimize} \sum_{i} \left( y_{\text{obs}, i} - y_{\text{calc}, i} \right)^2\]
+

This is what is known as the objective function. The objective function is a function that +you want to minimize (or maximize) during the fitting process. In this case, +the squared difference between the calculated and observed values is what the algorithm will minimize. +In theory, our objective function could be anything. You could even customize your own! +But for now, we will use least-squares to optimize our fit.

+

To perform a least-squares regression, we pass the residuals +(recipe.residual), which represent the differences to minimize, +as a function of the current parameter values (recipe.values) to leastsq.

+
leastsq(recipe.residual, recipe.values)
+print("After leastsq:", recipe.names, "-->", recipe.values)
+linefit.show()
+
+
+

This should output something like,

+
After leastsq: ['A', 'B'] --> [0.51240164 3.00692156]
+Parameters
+------------------------------------------------------------------------------
+x   [-10.  -9.  -8.  -7.  -6.  -5.  -4.  -3.  -2.  -1.   0.   1.   2.   3.
+y   [-2.33763938 -1.9018065  -0.9653354  -0.63162421  0.22997984 -0.17955301
+dy  [0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3
+A   0.512401638015315
+B   3.006921559716823
+
+
+

You can see that the parameters A and B have been updated to values that better fit the data. +Lets print the residual sum of squares to see how well the fit performed,

+
print("recipe.residual() =", recipe.residual())
+
+
+

This should output something like,

+
recipe.residual() = [ 0.83916097  0.6429651  -0.76778838 -0.89453514  0.42300657  0.97663332
+-1.50946072 -0.21983212 -0.3464077  -1.84471305 -0.11995115  1.14584239
+1.04321154  0.92606764  0.53831321 -0.06905766 -0.02106872 -0.78551651
+1.3405239  -0.01692016 -1.28047336]
+
+
+

As you can see, the residuals have significantly decreased, indicating a much better fit to the data.

+

Lets visualize the final fit by plotting the observed data and the fitted line,

+
ycalc = linefit.A.value * xobs + linefit.B.value
+
+plt.figure(figsize=(10, 6))
+plt.plot(xobs, yobs, marker='o', linestyle='None', label="Observed Data")
+plt.plot(xobs, ycalc, label="Fitted Line: Ax + B")
+plt.legend()
+plt.show()
+
+
+

You should see a plot that looks something like this,

+Plot of observed data and final fitted line + +

Wow! Look at that fit!

+
+
+

FitResults

+

To summarize the fitting results, we can create a FitResults object and pass our recipe to it,

+
# Create FitResults to summarize the fit
+results = FitResults(recipe)
+print(results)
+
+
+

This should output something like,

+
Overall
+------------------------------------------------------------------------------
+Residual       12.59360793
+Contributions  12.59360793
+Restraints     0.00000000
+Chi2           12.59360793
+Reduced Chi2   0.66282147
+Rw             0.05372518
+
+Variables
+------------------------------------------------------------------------------
+A  5.18663792e-01 +/- 1.08112496e-02
+B  2.96331208e+00 +/- 6.54653670e-02
+
+Variable Correlations greater than 25%
+------------------------------------------------------------------------------
+No correlations greater than 25%
+
+
+

The value Rw is a measure of the quality of the fit, with lower values indicating a better fit.

+
+
+

How to Fix Parameters

+
+

Note

+

Because in this example we are fitting a simple line with only two parameters, +we can select any values for A and B and still get a good fit. However, +we demonstrate how to fix parameters for educational purposes.

+
+

There are two ways to fix parameters in diffpy.cmi, the first one is by +using the .fix() method on a parameter,

+
recipe.fix(B=0)
+print("Free:", recipe.names, "-->", recipe.values)
+print("Fixed:", recipe.fixednames, "-->", recipe.fixedvalues)
+
+
+

This should output something like,

+
Free: ['A'] --> [0.51315825]
+Fixed: ['B'] --> [0]
+
+
+

The other way to fix parameters is by setting fixed=True when adding the variable +with .addVar() to the recipe,

+
recipe.addVar(recipe.linefit.B, fixed=True)
+print("Free:", recipe.names, "-->", recipe.values)
+print("Fixed:", recipe.fixednames, "-->", recipe.fixedvalues)
+
+
+

This should output something like,

+
Free: ['A'] --> [0.49144738]
+Fixed: ['B'] --> [5]
+
+
+
+
+

Tips for Fitting Data

+

Before we wrap up this tutorial, +here are some tips on selecting and refining parameters for fitting.

+
+

Selecting Good Parameters

+

Because the leastsq regressor is a local optimization, you typically need to provide good starting values +for the parameters. The process of finding good starting values is an art which will be carefully crafted +over time as you gain experience with fitting data. Use your scientific intuition to +select good starting values!

+
+
+

Refining Strategy

+

Oftentimes, you need to fix certain parameters during the fitting process to find a solution that +better fits your data. This is a common practice in data fitting to improve the stability of the fit.

+

Typically, the process goes like this:

+
+

Refining Strategy

+
    +

  1. Good initial guess: Start with good initial guesses for all parameters.

    2. +

  2. Refine on Parameters: Refine all (or a subset of) parameters. If you see large correlations or instability, +try again with a different initial guess or a different subset of parameters.

    3. +

  3. Fixing Parameters: Fix some parameters based on the results from step 2.

    4. +

  4. Refine again: Refine the remaining free parameters.

    5. +
+
+

This process is where you spend most of your time when fitting data.

+
+
+

Words of Encouragement

+

Remember, all the computer knows how to do is minimize a value. +It has no understanding of the physical meaning of the parameters. +That is why we need smart people like yourself to guide the fitting process!

+
+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file