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Proposal for adding get_convergence method to ProtocolResult #599

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Proposal for adding get_convergence method to ProtocolResult #599

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Proposal for adding `get_convergence` method to `ProtocolResult`
dotsdl Aug 9, 2025
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Merge branch 'main' into ProtocolResult-get-convergence
dotsdl Aug 9, 2025
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20 changes: 18 additions & 2 deletions gufe/protocols/protocol.py
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Original file line number Diff line number Diff line change
Expand Up @@ -71,10 +71,26 @@ def data(self) -> dict[str, Any]:
return self._data

@abc.abstractmethod
def get_estimate(self) -> Quantity: ...
def get_estimate(self) -> Quantity:
"""Return the best possible estimate of the free energy difference
given the preserved data.

"""
...

@abc.abstractmethod
def get_uncertainty(self) -> Quantity: ...
def get_uncertainty(self) -> Quantity:
"""Return the uncertainty in the estimate returned by :meth:`get_estimate`.

"""
...

def get_convergence(self) -> Quantity:

@IAlibay IAlibay Aug 9, 2025

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This really doesn't make any sense to me. I just can't see this being widely applicable. In fact, even get_uncertainty is broken and needs a whole rethink.

"""Return the uncertainty in the estimate as a function of increasing
`ProtocolDAGResult` inclusion.

"""
raise NotImplementedError


class Protocol(GufeTokenizable):
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