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As pointed out by @arnav-cheruku, currently we do not support having two energy terms of the same type on the State, as they will get overwritten in the dictionary that keeps track of the value:
Line 54 in 3f05441
_energy_terms_value: dict[(str, float)] = field(default_factory=lambda: {}, init=False) |
We should fix this by either making the dictionary take the actual energy term as the key; or have unique identifiers.
Moreover, we should support custom names for the terms, or have some sort of a clear differentiator of different terms of the same type, so that the logging also works properly. This has not been a problem - for instance - for the pLDDT term given that we also have an OverallPLDDT term that has made this bug hard to see.
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