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Utility functions to acquire components in a system #100

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ijpulidos opened this issue Dec 11, 2024 · 1 comment
Open

Utility functions to acquire components in a system #100

ijpulidos opened this issue Dec 11, 2024 · 1 comment
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@ijpulidos
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In order to avoid having redundant code for the different protocols, there are a few utility functions that seem useful to have ready to be used.

  • One that get the alchemical components
  • One that get components of specified type
  • One that gets ALL components in a system

Whether these should live here or in gufe can be discussed further.

@IAlibay
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IAlibay commented Dec 11, 2024

One that get the alchemical components

Currently that exists in openfe under system_validation. However @ianmkenney recently added a diff method in gufe that effectively does this without any extra work.

One that gets components of a specified type

Would definitely want to see this in gufe.

all the components in a system

That's just ChemicalSystem.values()?

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