From 6656a85c5584108176a0e89876843b010df87711 Mon Sep 17 00:00:00 2001 From: David Dotson Date: Fri, 8 Aug 2025 19:00:33 -0700 Subject: [PATCH] Proposal for adding `get_convergence` method to `ProtocolResult` --- gufe/protocols/protocol.py | 20 ++++++++++++++++++-- 1 file changed, 18 insertions(+), 2 deletions(-) diff --git a/gufe/protocols/protocol.py b/gufe/protocols/protocol.py index 0a92bb001..adb3753de 100644 --- a/gufe/protocols/protocol.py +++ b/gufe/protocols/protocol.py @@ -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: + """Return the uncertainty in the estimate as a function of increasing + `ProtocolDAGResult` inclusion. + + """ + raise NotImplementedError class Protocol(GufeTokenizable):