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Add information to MinusMove change.details#874

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dwhswenson merged 1 commit into
openpathsampling:masterfrom
dwhswenson:minus_details
Nov 16, 2019
Merged

Add information to MinusMove change.details#874
dwhswenson merged 1 commit into
openpathsampling:masterfrom
dwhswenson:minus_details

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@dwhswenson

@dwhswenson dwhswenson commented Nov 13, 2019

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Currently, the MinusMove saves no details. Theoretically, that's fine, because everything is accessible in its subchanges. But practically speaking, asking users to spelunk through the subchanges is a terrible user experience. This brings a couple of things into a Details object saved by the MinusMove in its change:

  • segment_swap_samples : The samples used in the initial replica exchange between the innermost ensemble and the "segment" of the minus ensemble.
  • extension_trajectory: The trial trajectory made by the extension phase of the minus move.

Idea comes from #873.

@dwhswenson

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Tests pass; this is ready for review and merge. I'll leave it up for at least 48 hours for comment (really, probably won't merge it before Sat 16 Nov).

@dwhswenson dwhswenson merged commit 7498e96 into openpathsampling:master Nov 16, 2019
@dwhswenson dwhswenson deleted the minus_details branch November 16, 2019 11:28
This was referenced Dec 11, 2019
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