search

cmelab / grits

A toolkit for working with coarse-grain systems
https://grits.readthedocs.io
GNU General Public License v3.0
5 stars 9 forks source link

Add simple finegraining for UA systems #44

Open jennyfothergill opened 2 years ago

jennyfothergill commented 2 years ago

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.

codecov[bot] commented 2 years ago

Codecov Report

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

:exclamation: 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 [![Impacted file tree graph](https://app.codecov.io/gh/cmelab/grits/pull/44/graphs/tree.svg?width=650&height=150&src=pr&token=lGG8Zf65HP&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab)](https://app.codecov.io/gh/cmelab/grits/pull/44?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab) ```diff @@ 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](https://app.codecov.io/gh/cmelab/grits/pull/44?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab) | Coverage Δ | | |---|---|---| | [grits/utils.py](https://app.codecov.io/gh/cmelab/grits/pull/44?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab#diff-Z3JpdHMvdXRpbHMucHk=) | `95.74% <75.00%> (-1.07%)` | :arrow_down: | | [grits/finegrain.py](https://app.codecov.io/gh/cmelab/grits/pull/44?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab#diff-Z3JpdHMvZmluZWdyYWluLnB5) | `62.13% <16.66%> (-26.58%)` | :arrow_down: | ... and [1 file with indirect coverage changes](https://app.codecov.io/gh/cmelab/grits/pull/44/indirect-changes?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab)