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Unify Checkpoint Writing for ls1 Vanilla and AutoPas #277

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HomesGH opened this issue Oct 12, 2023 · 1 comment
Open

Unify Checkpoint Writing for ls1 Vanilla and AutoPas #277

HomesGH opened this issue Oct 12, 2023 · 1 comment
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@HomesGH
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HomesGH commented Oct 12, 2023

So far, there are different molecule formats in ls1. Some are designed to only store information for spherical particles. This way, some space can be saved when using only sperical particles.

What is not very intuitive and user-friendly, is that the molecule format depends on wether AutoPas or not is used. Since AutoPas only handles spherical particles so far, no rotational information are stored in the checkpoint files. When using the default LinkedCells approach, however, another molecule format is used even if the scenario is the very same.

I would suggest that AutoPas writes the same checkpoints as the LinkedCells.
To solve this issue, you can have a look at the AutoPas molecule class in ls1. In all of the molecule classes, there is a method for writing the checkpoints (wether binary or not).

Furthermore, we can think of getting rid of the different molecule formats at least in the writing of the checkpoints. For legacy reasons, we should still consider the molecule format when reading in checkpoints.

@FG-TUM FG-TUM changed the title Checkpoint writing Unify Checkpoint Writing for ls1 Vanilla and AutoPas Jun 11, 2024
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FG-TUM commented Jun 11, 2024

Suggestion:

  • Move write and writeBinary to MoleculeInterface
  • Implement both with getters that are implemented by the derived classes.

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