Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Move some logic from factories to CustomForce objects #328

Open
andrrizzi opened this issue Jan 30, 2018 · 0 comments
Open

Move some logic from factories to CustomForce objects #328

andrrizzi opened this issue Jan 30, 2018 · 0 comments

Comments

@andrrizzi
Copy link
Contributor

In our factories (alchemical and restraints in particular), we create a lot of different custom forces that serve different purposes, but to recover and manipulate those forces we currently have to rely on many implementation details to distinguish them from other forces (see for example AbsoluteAlchemicalFactory._find_force_components or the restraint unbiasing implementation in choderalab/yank#887).

I was thinking of expanding the forces module and encapsulate some of this logic into actual RestorableForces objects, similarly to what we do with integrators, to easily differentiate them by type and equip them with a useful interface. I think this will simplify a lot of the code inside our factories.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

1 participant