Feature 103 #120
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Feature 103 #120
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…gement of options.
the dynamics code. Added tests and source documentation.
…86 using CPU [ci skip]
of the 3 angles. The angles are converted from degrees to radians when held internally. But they should exactly convert back to the degrees value via `ang.to(degrees)` as I think division/multiplication by the same number is reversible. [ci skip]
[ci skip]
part of the unit test that checks that velocity rotation is working.
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I guess I'd need to call this twice for perturbable molecules, i.e. to rotate both end states. This isn't a problem, since it's what I need to do now anyway. (Just remapping the coordinates property as required.) |
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This pull request fixes issue #103
develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y]Suggested reviewers:
@lohedges
Any additional context of information?
This adds in rotation of Velocities when rotations are performed via a cursor. This builds on the other two PRs so will accept all three once accepted. You can toggle rotation of velocities using the
rotate_velocitiesflag. This defaults toNone, which will beTrueif the user hasn't specified this in the property map (arotate_velocitiesflag is set which is passed down to the rotation functions inmoverbase.cpp)