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Extend TopologyProposal with convenience methods to retrieve atoms being deleted and atoms being created #11
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I think this is a good idea. It might also make the proposal classes cleaner. |
Do you want to take a stab at this? |
Yep! Sounds good! |
I'll make this the next PR after fixing the test failures. |
Based on #22 and the discussion there, I've implemented a full class version of the |
Go for it! |
Implemented in #27 |
Perhaps we should make
TopologyProposal
a real class, since we could then define convenience methods that usenew_to_old_atom_map
along withold_topology
andnew_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.The text was updated successfully, but these errors were encountered: