Code

Weighted solute-solvent contributions#15

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hmcezar merged 7 commits intomasterhmcezar/clusttraj:masterfrom weighted-solventhmcezar/clusttraj:weighted-solventCopy head branch name to clipboardDec 26, 2024

+116-65

Commits

Commits on Dec 25, 2024

• Add keyword for weighting the solute and solvent.

  hmcezar

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  fae1be4

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• Fix tests.

  hmcezar

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  e607f4d

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• Add weight of solute to output.

  hmcezar

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  a779308

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• Fix variable name.

  hmcezar

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  447c0ae

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• Add weights to save_cluster_config.

  hmcezar

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  f08e542

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Commits on Dec 26, 2024

• Add option to reorder only the solvent.

  hmcezar

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  a290ef1

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• Add solvent only reordering to output.

  hmcezar

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  7a1dc77

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