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Extend TopologyProposal with convenience methods to retrieve atoms being deleted and atoms being created #11

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jchodera opened this issue Oct 25, 2015 · 7 comments
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@jchodera
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Perhaps we should make TopologyProposal a real class, since we could then define convenience methods that use new_to_old_atom_map along with old_topology and new_topology to return the lists of atoms being deleted or created. This would be helpful for creating alchemically modified systems without having to recompute these lists.

@pgrinaway
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I think this is a good idea. It might also make the proposal classes cleaner.

@jchodera
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Do you want to take a stab at this?

@pgrinaway
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Yep! Sounds good!

@pgrinaway pgrinaway self-assigned this Nov 13, 2015
@pgrinaway
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I'll make this the next PR after fixing the test failures.

@pgrinaway
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Based on #22 and the discussion there, I've implemented a full class version of the TopologyProposal. I can open a PR now, though it will require a bit of a refactor to make the tests work (since the constructor is now different).

@jchodera
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Go for it!

@pgrinaway
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Implemented in #27

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