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Dihedral rotator function
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?
Codecov Report
Merging #1039 (11b4721) into main (f147795) will increase coverage by
0.01%
. The diff coverage is95.00%
.
@@ 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%) |
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