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Add simple finegraining for UA systems - #44

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jennyfothergill wants to merge 6 commits into
cmelab:mainfrom
jennyfothergill:feat/finegrain-ua
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jennyfothergill wants to merge 6 commits into
cmelab:mainfrom
jennyfothergill:feat/finegrain-ua

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@jennyfothergill

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fixes #28

I've added some simple fine-graining for united atom systems that doesn't need a mapping. I've tested it on the first frame of one of my UA p3ht trajectories, but it might not work on a more distorted one.

  • unit test
  • test on later trajectory frame

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codecov Bot commented Jul 6, 2022 •

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Codecov Report

Merging #44 (a6ec58d) into main (f86bde9) will decrease coverage by 6.80%.
The diff coverage is 21.73%.

❗ Current head a6ec58d differs from pull request most recent head 02a8729. Consider uploading reports for the commit 02a8729 to get more accurate results

Additional details and impacted files

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@@            Coverage Diff             @@
##             main      #44      +/-   ##
==========================================
- Coverage   94.98%   88.19%   -6.80%     
==========================================
  Files           4        4              
  Lines         399      415      +16     
==========================================
- Hits          379      366      -13     
- Misses         20       49      +29     
Files Coverage Δ
grits/utils.py 95.74% <75.00%> (-1.07%) ⬇️
grits/finegrain.py 62.13% <16.66%> (-26.58%) ⬇️

... and 1 file with indirect coverage changes

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Finegraining united atom to all-atom

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