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refactor HTF softcore_LJ to understand literals instead of bools #42

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ijpulidos opened this issue Mar 24, 2024 · 0 comments
Open

refactor HTF softcore_LJ to understand literals instead of bools #42

ijpulidos opened this issue Mar 24, 2024 · 0 comments
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enhancement New feature or request

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@ijpulidos
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We have been using Literal['gapsys', 'beutler'] in our AlchemicalSettings object. We probably want to handle this types directly in the HybridTopologyFactory class as well, instead of having to do things like

        if alchem_settings.softcore_LJ.lower() == 'gapsys':
            softcore_LJ_v2 = True
        elif alchem_settings.softcore_LJ.lower() == 'beutler':
            softcore_LJ_v2 = False

In the end we probably want to have an HTF object that is extensible for using different softcore potential functions in a friendly intuitive way.

@ijpulidos ijpulidos added the enhancement New feature or request label Mar 24, 2024
@ijpulidos ijpulidos changed the title reafctor HTF softcore_LJ to understand literals instead of bools refactor HTF softcore_LJ to understand literals instead of bools Mar 24, 2024
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