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malramsay64 / statdyn-analysis

Collection of tools for the statistical dynamics analysis of Molecular Dynamics trajectories.
MIT License
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Accumulative dynamics #153

Closed malramsay64 closed 4 years ago

malramsay64 commented 4 years ago

This keeps track of the motion from one frame to the next which allows for studying rotations over longer time scales since there are no issues with periodicity.

Fixes #152 Fixes #154

codecov[bot] commented 4 years ago

Codecov Report

Merging #153 into master will increase coverage by 0.71%. The diff coverage is 87.53%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #153      +/-   ##
==========================================
+ Coverage   84.42%   85.13%   +0.71%     
==========================================
  Files          19       22       +3     
  Lines        1560     1581      +21     
==========================================
+ Hits         1317     1346      +29     
+ Misses        243      235       -8
Impacted Files Coverage Δ
src/sdanalysis/dynamics/__init__.py 100% <100%> (ø)
src/sdanalysis/read/_read.py 87.96% <100%> (+0.18%) :arrow_up:
src/sdanalysis/molecules.py 90.9% <100%> (ø) :arrow_up:
src/sdanalysis/dynamics/dynamics.py 84.67% <84.67%> (ø)
src/sdanalysis/dynamics/relaxations.py 89.16% <89.16%> (ø)
src/sdanalysis/dynamics/_util.py 89.28% <89.28%> (ø)
src/sdanalysis/frame.py 84.45% <0%> (-1.36%) :arrow_down:
... and 1 more

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