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Fix boundingbox check for non-orthogonal boxes #883

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jennyfothergill opened this issue Apr 27, 2021 · 1 comment
Open

Fix boundingbox check for non-orthogonal boxes #883

jennyfothergill opened this issue Apr 27, 2021 · 1 comment
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good first issue

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@jennyfothergill
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TODO comments from mbuild/compound.py

986:        # TODO: Fix this for non-orthogonal boxes
987-        # Make sure the box is bigger than the bounding box
988-        if box is not None:
989-            if (box.lengths < self.boundingbox.lengths).any():
990-                warn(
991-                    "Compound.box.lengths < Compound.boundingbox.lengths. "
992-                    "There may be particles outside of the defined "
993-                    "simulation box."
994-                )

related to #872
jennyfothergill added a commit to jennyfothergill/mbuild that referenced this issue Apr 27, 2021
@jennyfothergill
see mosdef-hub#883
288d0e5
justinGilmer pushed a commit that referenced this issue Apr 27, 2021
@jennyfothergill
Remove TODO comments (#876)
1ca3ff8 
* remove todo, see issue #875

* see #877

* see #878

* see #879

* see #880

* see #881

* see #882

* see #883

* see #884

* see #885

* see #886
umesh-timalsina referenced this issue in GOMC-WSU/MoSDeF-GOMC Mar 22, 2022
@jennyfothergill
Remove TODO comments (#876)
1096d19 
* remove todo, see issue #875

* see #877

* see #878

* see #879

* see #880

* see #881

* see #882

* see #883

* see #884

* see #885

* see #886
@CalCraven
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This is simple enough, just would need to use box.xy, box.xz, and box.yz components for this comparison.

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@jennyfothergill @CalCraven