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Dihedral rotator function

Open uppittu11 opened this issue 2 years ago • 1 comments

PR Summary:

Adds a function that allows you to rotate a proper dihedral angle in a compound about a specified central bond. This can be useful for setting up systems with specific molecular conformations and also for generating structures for obtaining dihedral free energies.

PR Checklist


  • [x] Includes appropriate unit test(s)
  • [x] Appropriate docstring(s) are added/updated
  • [x] Code is (approximately) PEP8 compliant
  • [x] Issue(s) raised/addressed?

uppittu11 avatar Jun 13 '22 16:06 uppittu11

Codecov Report

Merging #1039 (11b4721) into main (f147795) will increase coverage by 0.01%. The diff coverage is 95.00%.

@@            Coverage Diff             @@
##             main    #1039      +/-   ##
==========================================
+ Coverage   90.40%   90.41%   +0.01%     
==========================================
  Files          64       64              
  Lines        9036     9056      +20     
==========================================
+ Hits         8169     8188      +19     
- Misses        867      868       +1     
Impacted Files Coverage Δ
mbuild/compound.py 97.57% <95.00%> (-0.06%) :arrow_down:

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codecov[bot] avatar Jun 13 '22 17:06 codecov[bot]