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Fixed construction of nojump trajectory for triclinic box case

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Sebastian Kloth 2024-01-29 18:21:36 +01:00
parent 02fed343f0
commit 3e8fd04726
1 changed files with 2 additions and 2 deletions
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src/mdevaluate/pbc.py
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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] [m[i0 : abstep + 1].sum(axis=0) for m in reader.nojump_matrices]
).T ).T
) )
* frame.box.diagonal() @ frame.box
) )
reader._nojump_cache[abstep] = delta reader._nojump_cache[abstep] = delta
@ -173,7 +173,7 @@ def nojump(frame: CoordinateFrame, usecache: bool = True) -> CoordinateFrame:
] ]
).T ).T
) )
* frame.box.diagonal() @ frame.box
) )
return frame - delta return frame - delta