mosdef-hub / mbuild

A hierarchical, component based molecule builder
https://mbuild.mosdef.org
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Extend ordering of rb torsions written out from parmed structure #1112

Closed CalCraven closed 1 year ago

CalCraven commented 1 year ago

PR Summary:

This PR looks to add more sorting to the lammpswriter, such that the ordering is done similar to the angles and bonds, which are prioritized not by their position in the parmed structure, but by the indexes of their component atom_types.

PR Checklist


codecov[bot] commented 1 year ago

Codecov Report

Patch coverage: 100.00% and no project coverage change.

Comparison is base (2b1f5de) 86.89% compared to head (5c5dd7f) 86.89%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #1112 +/- ## ======================================= Coverage 86.89% 86.89% ======================================= Files 61 61 Lines 6317 6318 +1 ======================================= + Hits 5489 5490 +1 Misses 828 828 ``` | [Impacted Files](https://app.codecov.io/gh/mosdef-hub/mbuild/pull/1112?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=mosdef-hub) | Coverage Δ | | |---|---|---| | [mbuild/formats/lammpsdata.py](https://app.codecov.io/gh/mosdef-hub/mbuild/pull/1112?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=mosdef-hub#diff-bWJ1aWxkL2Zvcm1hdHMvbGFtbXBzZGF0YS5weQ==) | `92.96% <100.00%> (+0.01%)` | :arrow_up: |

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