Default angular separation#1447
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…r separation and local bond projection
janbridley
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Jul 1, 2026
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| * MSD with `mode=="direct"` is now slightly faster (#1414). | ||
| * Nematic order parameter is now ~40x faster. (#1428) | ||
| * Changed default equivalent orientations to include (-1,0,0,0) for `AngularSeparationNeighbor`, `AngularSeparationGlobal`, and `LocalBondProjection`(#1241) |
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| * Changed default equivalent orientations to include (-1,0,0,0) for `AngularSeparationNeighbor`, `AngularSeparationGlobal`, and `LocalBondProjection`(#1241) | |
| * Changed default equivalent orientations to include (-1,0,0,0) for `AngularSeparationNeighbor`, `AngularSeparationGlobal`, and `LocalBondProjection`(#1447) |
Our chanagelogs typically use the PR # , rather than the associated issue!
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Description
Added$(-1, 0, 0, 0)$ as a default equivalent quaternion to
AngularSeparationNeighbor,AngularSeparationGlobal, andLocalBondProjection, in response to an open issue.Motivation and Context
The quaternions$(1, 0, 0, 0)$ and $(-1, 0, 0, 0)$ both represent the identity, and so in all physical applications should both be used.
Resolves: #1241
How Has This Been Tested?
Added a test,
test_compute_defaultsforAngularSeparationGlobalintest_environment_angular_separation.pyto ensure the default value provides the correct angular displacement.Checklist: