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cmelab / grits

A toolkit for working with coarse-grain systems
https://grits.readthedocs.io
GNU General Public License v3.0
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Save angle and dihedrals in CG snapshots #65

Closed marjanalbooyeh closed 7 months ago

marjanalbooyeh commented 7 months ago

This PR uses the new cmeutils function identify_snapshot_connections to identify the angle and dihedral connections from the bonds in a CG snapshot.

codecov[bot] commented 7 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Comparison is base (9818c9e) 95.12% compared to head (a138883) 95.14%. Report is 5 commits behind head on main.

Additional details and impacted files [![Impacted file tree graph](https://app.codecov.io/gh/cmelab/grits/pull/65/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/65?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab) ```diff @@ Coverage Diff @@ ## main #65 +/- ## ========================================== + Coverage 95.12% 95.14% +0.02% ========================================== Files 4 4 Lines 472 474 +2 ========================================== + Hits 449 451 +2 Misses 23 23 ``` | [Files](https://app.codecov.io/gh/cmelab/grits/pull/65?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab) | Coverage Δ | | |---|---|---| | [grits/coarsegrain.py](https://app.codecov.io/gh/cmelab/grits/pull/65?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab#diff-Z3JpdHMvY29hcnNlZ3JhaW4ucHk=) | `95.94% <100.00%> (+0.03%)` | :arrow_up: |