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add dssp analysis (PR #4304)
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- Fixes #1612
- add `MDAnalysis.analysis.dssp` module with the `DSSP` class for secondary structure analysis, using code implemented in pydssp package available for secondary structure annotation; source *pydssp* v.0.9.0 (https://github.com/ShintaroMinami/PyDSSP) by Shintaro Minami, distributed under MIT license.
- include modified pydssp_numpy.py where einops was removed as a dependency and replaced with pure numpy operations
- adds tests from pydssp package and many test files
- add additional tests 
- add docs
- update CHANGELOG
- Add entry for pydssp in LICENSE

---------

Co-authored-by: Oliver Beckstein <orbeckst@gmail.com>
Co-authored-by: Yuxuan Zhuang <yuzhuang@stanford.edu>
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3 people authored Jun 18, 2024
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27 changes: 27 additions & 0 deletions LICENSE
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OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.


==========================================================================

DSSP module code for protein secondary structure assignment
- analysis/dssp/pydssp_numpy.py

MIT License

Copyright (c) 2022 Shintaro Minami

Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and associated documentation files (the "Software"), to deal
in the Software without restriction, including without limitation the rights
to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
copies of the Software, and to permit persons to whom the Software is
furnished to do so, subject to the following conditions:

The above copyright notice and this permission notice shall be included in all
copies or substantial portions of the Software.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
SOFTWARE.

==========================================================================

MDAnalysis logo (see doc/sphinx/source/logos)
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1 change: 1 addition & 0 deletions package/CHANGELOG
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* Fix groups.py doctests using sphinx directives (Issue #3925, PR #4374)

Enhancements
* Add `analysis.DSSP` module for protein secondary structure assignment, based on [pydssp](https://github.com/ShintaroMinami/PyDSSP)
* Added a tqdm progress bar for `MDAnalysis.analysis.pca.PCA.transform()`
(PR #4531)
* Improved performance of PDBWriter (Issue #2785, PR #4472)
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7 changes: 7 additions & 0 deletions package/MDAnalysis/analysis/dssp/__init__.py
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__all__ = [
"DSSP",
"assign",
"translate",
]

from .dssp import DSSP, assign, translate
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