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NoJump transformation fails in a non intuitive way when applied outside of the first frame #4915

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IAlibay opened this issue Feb 14, 2025 · 2 comments · May be fixed by #4918
Open

NoJump transformation fails in a non intuitive way when applied outside of the first frame #4915

IAlibay opened this issue Feb 14, 2025 · 2 comments · May be fixed by #4918
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Component-Transformations On-the-fly transformations usability

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@IAlibay
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IAlibay commented Feb 14, 2025

Expected behavior

NoJump should fail when applied outside of the first frame (at least it makes sense to me), but it should do so in a way that is a bit more informative.

Actual behavior

TypeError: unsupported operand type(s) for -: 'float' and 'NoneType'

Code to reproduce the behavior

import MDAnalysis as mda
from MDAnalysis.tests.datafiles import GRO, XTC
from MDAnalysis.transformations.nojump import NoJump

u = mda.Universe(GRO, XTC)
u.trajectory[-1]

u.trajectory.add_transformations(NoJump())
@TejasNangru
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Please assign me this issue.

@orbeckst orbeckst added usability Component-Transformations On-the-fly transformations labels Feb 17, 2025
@orbeckst
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@TejasNangru you're very welcome to contribute a solution, please open a PR that references this issue. We don't normally assign open issues in advance. Just seeing the linked PR will direct reviewers to your work.

TejasNangru added a commit to TejasNangru/mdanalysis that referenced this issue Feb 18, 2025
@TejasNangru
Fix NoJump transformation error when applied outside the first frame …
4fda0e7 
…(Issue MDAnalysis#4915)
@TejasNangru TejasNangru linked a pull request Feb 18, 2025 that will close this issue
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Fix NoJump transformation error when applied outside the first frame … TejasNangru/mdanalysis
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@orbeckst @IAlibay @TejasNangru