Dihedral rotator function #1039
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #1039 +/- ##
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+ Coverage 90.40% 90.41% +0.01%
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Files 64 64
Lines 9036 9056 +20
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+ Hits 8169 8188 +19
- Misses 867 868 +1 ☔ View full report in Codecov by Sentry. |
…into dihedral_rotator
CalCraven
reviewed
Aug 11, 2022
| @@ -346,6 +346,19 @@ def test_rotate_around_z_away_from_origin(self, sixpoints): | |||
| before[:, 1], -1 * after[:, 1], atol=1e-16 | |||
| ) and np.allclose(before[:, 0], -1 * after[:, 0], atol=1e-16) | |||
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| def test_rotate_dihedral(self, ethane): | |||
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I think we should add a test with a less symmetric molecule than ethane. This is a better proof of concept that the atoms were translated properly, especially if we're dealing with a long molecule polymers.
daico007
approved these changes
Aug 22, 2022
CalCraven
approved these changes
Aug 22, 2022
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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