Adopt Principal Axes for Translational and Rotational Coordinates at All Levels#246
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Adopt Principal Axes for Translational and Rotational Coordinates at All Levels#246
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…f the moment of inertia rather than the diagonal elements for weighting
harryswift01
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…eighted_torques`
harryswift01
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Thanks for making these changes @skfegan, they significantly reduce the complexity of the current axes calculations and make better use of existing MDAnalysis functionality. This should also lower the risk of bugs by relying on well-tested standard library routines. I’ve made a few minor, non-functional edits to the get_weighted_forces and get_weighted_torques functions, mainly consolidating inline comments into the docstrings to improve readability. Other than that, everything looks good to me, and I’m happy to approve this for merging.
jimboid
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Harry has done a thorough review. All looks great.
This was referenced Jan 15, 2026
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Summary
Switching to using principal axes for translation and rotation at all levels.
Changes
Impact