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MolarVerse / PQAnalysis

PQAnalysis is a API/CLI python package for the analysis of MD simulations
https://molarverse.github.io/PQAnalysis/
MIT License
4 stars 2 forks source link

Feature/com residue traj #65

Closed 97gamjak closed 4 months ago

97gamjak commented 4 months ago

Implementation to transform one AtomicSystem object to an AtomicSystem object of the center of masses of its residues.

Included is also a method of trajectory, which performs the latter transformation on each of its frames.

closes #43

codecov[bot] commented 4 months ago

Codecov Report

Attention: Patch coverage is 95.34884% with 4 lines in your changes are missing coverage. Please review.

Project coverage is 80.47%. Comparing base (f3d20b3) to head (4f5a58e). Report is 3 commits behind head on dev.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## dev #65 +/- ## ========================================== + Coverage 80.29% 80.47% +0.18% ========================================== Files 122 122 Lines 4826 4887 +61 ========================================== + Hits 3875 3933 +58 - Misses 951 954 +3 ``` | [Flag](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/65/flags?src=pr&el=flags&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MolarVerse) | Coverage Δ | | |---|---|---| | [unittests](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/65/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MolarVerse) | `80.47% <95.34%> (+0.18%)` | :arrow_up: | | [Files](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/65?dropdown=coverage&src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MolarVerse) | Coverage Δ | | |---|---|---| | [PQAnalysis/\_\_init\_\_.py](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/65?src=pr&el=tree&filepath=PQAnalysis%2F__init__.py&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MolarVerse#diff-UFFBbmFseXNpcy9fX2luaXRfXy5weQ==) | `82.14% <100.00%> (ø)` | | | [PQAnalysis/atomic\_system/\_properties.py](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/65?src=pr&el=tree&filepath=PQAnalysis%2Fatomic_system%2F_properties.py&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MolarVerse#diff-UFFBbmFseXNpcy9hdG9taWNfc3lzdGVtL19wcm9wZXJ0aWVzLnB5) | `98.03% <100.00%> (+0.12%)` | :arrow_up: | | [PQAnalysis/atomic\_system/\_standard\_properties.py](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/65?src=pr&el=tree&filepath=PQAnalysis%2Fatomic_system%2F_standard_properties.py&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MolarVerse#diff-UFFBbmFseXNpcy9hdG9taWNfc3lzdGVtL19zdGFuZGFyZF9wcm9wZXJ0aWVzLnB5) | `100.00% <100.00%> (ø)` | | | [PQAnalysis/atomic\_system/atomic\_system.py](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/65?src=pr&el=tree&filepath=PQAnalysis%2Fatomic_system%2Fatomic_system.py&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MolarVerse#diff-UFFBbmFseXNpcy9hdG9taWNfc3lzdGVtL2F0b21pY19zeXN0ZW0ucHk=) | `73.33% <100.00%> (+5.47%)` | :arrow_up: | | [PQAnalysis/core/\_\_init\_\_.py](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/65?src=pr&el=tree&filepath=PQAnalysis%2Fcore%2F__init__.py&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MolarVerse#diff-UFFBbmFseXNpcy9jb3JlL19faW5pdF9fLnB5) | `100.00% <100.00%> (ø)` | | | [PQAnalysis/core/atom/\_\_init\_\_.py](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/65?src=pr&el=tree&filepath=PQAnalysis%2Fcore%2Fatom%2F__init__.py&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MolarVerse#diff-UFFBbmFseXNpcy9jb3JlL2F0b20vX19pbml0X18ucHk=) | `100.00% <100.00%> (ø)` | | | [PQAnalysis/core/atom/element.py](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/65?src=pr&el=tree&filepath=PQAnalysis%2Fcore%2Fatom%2Felement.py&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MolarVerse#diff-UFFBbmFseXNpcy9jb3JlL2F0b20vZWxlbWVudC5weQ==) | `100.00% <100.00%> (ø)` | | | [PQAnalysis/io/traj\_file/frame\_reader.py](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/65?src=pr&el=tree&filepath=PQAnalysis%2Fio%2Ftraj_file%2Fframe_reader.py&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MolarVerse#diff-UFFBbmFseXNpcy9pby90cmFqX2ZpbGUvZnJhbWVfcmVhZGVyLnB5) | `99.09% <100.00%> (ø)` | | | [PQAnalysis/traj/trajectory.py](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/65?src=pr&el=tree&filepath=PQAnalysis%2Ftraj%2Ftrajectory.py&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MolarVerse#diff-UFFBbmFseXNpcy90cmFqL3RyYWplY3RvcnkucHk=) | `99.13% <100.00%> (+0.03%)` | :arrow_up: | | [PQAnalysis/core/atom/atom.py](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/65?src=pr&el=tree&filepath=PQAnalysis%2Fcore%2Fatom%2Fatom.py&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MolarVerse#diff-UFFBbmFseXNpcy9jb3JlL2F0b20vYXRvbS5weQ==) | `96.92% <85.71%> (-1.36%)` | :arrow_down: | | ... and [3 more](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/65?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MolarVerse) | |
github-actions[bot] commented 4 months ago

PYLINT REPORT

Your code has been rated at 9.53/10 (previous run: 9.85/10, -0.33)

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