Fixed construction of nojump trajectory for triclinic box case

This commit is contained in:
Sebastian Kloth 2024-01-29 18:21:36 +01:00
parent 02fed343f0
commit 3e8fd04726

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@ -156,7 +156,7 @@ def nojump(frame: CoordinateFrame, usecache: bool = True) -> CoordinateFrame:
[m[i0 : abstep + 1].sum(axis=0) for m in reader.nojump_matrices]
).T
)
* frame.box.diagonal()
@ frame.box
)
reader._nojump_cache[abstep] = delta
@ -173,7 +173,7 @@ def nojump(frame: CoordinateFrame, usecache: bool = True) -> CoordinateFrame:
]
).T
)
* frame.box.diagonal()
@ frame.box
)
return frame - delta