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yaoyic
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Jan 30, 2025
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Looks good to me. Two small questions are in the comments
p.s. the CI tests and linter seem to be broken. Should we fix it?
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Do we need multiple pdb files if the topology is the same?
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Probably not but it makes it easier for loading the trajectories, and also for loading them into a visualizer like pymol.
| and `coords` (and unitcell + simulation times, if available) into a dictionary of | ||
| `mdtraj.Trajectory` for analyses according to `self.trjs` | ||
| - `.get_all_in_one_mdtraj_trj()`: pack all `coords` into one `Trajectory` object | ||
| (maybe not suitable for kinetic analyses, such as TICA and MSM!) |
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Do we just delete all these text or can we put them to somewhere else?
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If got moved to docs/source/ensemble.rst
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PR Checklist
Describe your changes here:
I made a small fixes for the docs:
Ensembleclass.