Open ijpulidos opened 6 months ago
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
Literal['gapsys', 'beutler']
AlchemicalSettings
HybridTopologyFactory
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.
We have been using
Literal['gapsys', 'beutler']
in ourAlchemicalSettings
object. We probably want to handle this types directly in theHybridTopologyFactory
class as well, instead of having to do things likeIn the end we probably want to have an HTF object that is extensible for using different softcore potential functions in a friendly intuitive way.