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[FEATURE] compute CM directly in trajectory #8

Merged
merged 3 commits into from
Mar 13, 2024
Merged

[FEATURE] compute CM directly in trajectory #8

merged 3 commits into from
Mar 13, 2024

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loscati
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@loscati loscati commented Mar 13, 2024

This closes #7
This PR allows computing the CM directly from trajectory. Moreover, it includes the sliced trajectory object from MDAnalysis to handle only part of the trajectory. This increases performance drastically.

The log framework has been moved from logging to loguru

@loscati loscati changed the title [FEATURE] [FEATURE] compute CM directly in trajectory Mar 13, 2024
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codecov bot commented Mar 13, 2024

Codecov Report

Attention: Patch coverage is 77.02703% with 17 lines in your changes are missing coverage. Please review.

Project coverage is 83.23%. Comparing base (97b4c20) to head (a3fd346).
Report is 1 commits behind head on main.

Files Patch % Lines
pyge/trajectory.py 75.75% 4 Missing and 4 partials ⚠️
pyge/singlechain.py 78.12% 4 Missing and 3 partials ⚠️
pyge/contacts/pdb_parser.py 50.00% 2 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main       #8      +/-   ##
==========================================
- Coverage   83.38%   83.23%   -0.16%     
==========================================
  Files           9        9              
  Lines         313      334      +21     
  Branches       76       83       +7     
==========================================
+ Hits          261      278      +17     
- Misses         29       31       +2     
- Partials       23       25       +2     

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@loscati loscati merged commit 877925d into main Mar 13, 2024
30 of 32 checks passed
@loscati loscati deleted the opt_traj branch March 13, 2024 17:55
github-actions bot pushed a commit that referenced this pull request Mar 13, 2024
Merge pull request #8 from gentangle/opt_traj

[FEATURE] compute CM directly in trajectory
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