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Changes | ||
======= | ||
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1.4 (Jun 30 2023) | ||
----------------- | ||
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* WISP now throws a more user-friendly error when it can't find a given atom in | ||
a given residue (e.g., when trying to calculate paths using CA, but some | ||
residues do not have CA atoms). | ||
* Other minor stylistic updates the the code. | ||
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1.3 | ||
--- | ||
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* Minor updates to deal with PDB files that have both ENDMDL and END tags. | ||
* Formatting improvements to `README.md`. | ||
* Changed development-branch name to `main`. | ||
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1.2 | ||
--- | ||
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||
* Reformatted code with [Black Formatter](https://github.com/psf/black). | ||
* Updated email in copyright header. | ||
* Updated `contact_map_distance_limit` to 4.5 in example scripts, help | ||
descriptions, etc., to avoid confusion (given new default, see version 1.1 | ||
changes). | ||
* Added download and citation information to the standard output. | ||
* Investigated Python2/3 differences. In brief, we recently noticed that WISP | ||
gives slightly different output when running under Python2 (numpy 1.16.0, | ||
networkx 2.2, scipy 1.2.0) vs. Python3 (numpy 1.17.4, networkx 2.2, scipy | ||
1.3.1). We believe [differences in the two numpy versions are | ||
responsible](https://numpy.org/doc/stable/release/1.17.0-notes.html#float16-subnormal-rounding), | ||
though it is possible that similar differences may arise when running on | ||
different operating systems, etc. Regardless, the top-ranked paths are the | ||
same, but lower-ranked paths sometimes aren't. After some investigation and | ||
test updates to the code, we now believe subtle rounding-error differences | ||
to be the cause. For consistency's sake, we recommend using the same | ||
Python/OS/dependencies when comparing multiple WISP analyses. | ||
|
||
1.1 | ||
--- | ||
|
||
* Changed the default `contact_map_distance_limit` to 4.5 so `wisp.py` now | ||
matches `Wisp.tcl`. | ||
* Updated the `README.md` file. | ||
* Ensured Python2/3 compatibility. | ||
* Modernized/cleaned up the code. | ||
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1.0 | ||
--- | ||
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* The original version. | ||
# Changelog | ||
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The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.1.0/), and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). | ||
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## [Unreleased] | ||
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### Changed | ||
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- Modularized code and set up for deploying to PyPI. | ||
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## [1.4.0] - 2023-06-30 | ||
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||
- WISP now throws a more user-friendly error when it can't find a given atom in a given residue (e.g., when trying to calculate paths using CA, but some residues do not have CA atoms). | ||
- Other minor stylistic updates the the code. | ||
|
||
## [1.3.0] | ||
|
||
- Minor updates to deal with PDB files that have both ENDMDL and END tags. | ||
- Formatting improvements to `README.md`. | ||
- Changed development-branch name to `main`. | ||
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||
## [1.2.0] | ||
|
||
- Reformatted code with [Black Formatter](https://github.com/psf/black). | ||
- Updated email in copyright header. | ||
- Updated `contact_map_distance_limit` to 4.5 in example scripts, help descriptions, etc., to avoid confusion (given new default, see version 1.1 changes). | ||
- Added download and citation information to the standard output. | ||
- Investigated Python2/3 differences. | ||
In brief, we recently noticed that WISP gives slightly different output when running under Python2 (numpy 1.16.0, networkx 2.2, scipy 1.2.0) vs. Python3 (numpy 1.17.4, networkx 2.2, scipy 1.3.1). | ||
We believe [differences in the two numpy versions are responsible](https://numpy.org/doc/stable/release/1.17.0-notes.html#float16-subnormal-rounding), though it is possible that similar differences may arise when running on different operating systems, etc. | ||
Regardless, the top-ranked paths are the same, but lower-ranked paths sometimes aren't. | ||
After some investigation and test updates to the code, we now believe subtle rounding-error differences to be the cause. | ||
For consistency's sake, we recommend using the same Python/OS/dependencies when comparing multiple WISP analyses. | ||
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||
## [1.1.0] | ||
|
||
- Changed the default `contact_map_distance_limit` to 4.5 so `wisp.py` now matches `Wisp.tcl`. | ||
- Updated the `README.md` file. | ||
- Ensured Python2/3 compatibility. | ||
- Modernized/cleaned up the code. | ||
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||
## [1.0.0] | ||
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||
- The original version. |