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Trj slicing and dump colored trj #102

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andrewtarzia merged 15 commits into
GMPavanLab:mainfrom
matteobecchi:devel
Jun 12, 2025
Merged

Trj slicing and dump colored trj #102
andrewtarzia merged 15 commits into
GMPavanLab:mainfrom
matteobecchi:devel

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@matteobecchi

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Requested Reviewers: @andrewtarzia

I added a method to the Trj class that return a Trj with sliced trajectory. Consequently, I modified Trj.get_lens() so that it does not have the first frame == 0.0.

I added the function OnionInsightSmooth.dump_colored_trj() that saves a xyz file where the atom types are the onion labels.

@matteobecchi matteobecchi self-assigned this Jun 11, 2025
@matteobecchi matteobecchi added the enhancement New feature or request label Jun 11, 2025
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matteobecchi marked this pull request as ready for review June 11, 2025 14:14

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Minor things, but good stuff!

Comment thread examples/analysis_workflow/tmp_fig1.png
Comment thread src/dynsight/_internal/trajectory/trajectory.py Outdated
Comment thread src/dynsight/_internal/trajectory/trajectory.py Outdated
Comment thread src/dynsight/_internal/trajectory/trajectory.py Outdated
Comment thread src/dynsight/_internal/trajectory/trajectory.py
Comment thread src/dynsight/_internal/analysis/spatial_average.py Outdated
@andrewtarzia
andrewtarzia merged commit 87657b8 into GMPavanLab:main Jun 12, 2025
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@matteobecchi
matteobecchi deleted the devel branch June 12, 2025 12:30
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2 participants