Project

General

Profile

Task #2938

Decouple building the force providers from the force calculations

Added by Christian Blau 6 months ago. Updated 2 months ago.

Status:
Closed
Priority:
Normal
Category:
-
Target version:
-
Difficulty:
uncategorized
Close

Description

In the current design, the force provider intialization does not provide information and cr and mdatoms are only passed in calculateForces.
Instead it would be useful to have a separate building stage where there is a point for MdModules to build their own parameters.

When intializing or applying IForceProvider now from MdModuel, LocalAtomSet information is missing, but mdModules should be able to add localAtomSets in their initial setup phase that then are managed elsewhere.

This setup would also avoid having to use : if (firstCallToForceProvider) ... logic and a misuse of calculateForces routines for MdModuels that will not calculate forces.

History

#1 Updated by Berk Hess 6 months ago

So you mean something that we discussed before, a callback() I would call setupLocalAtoms() or something like that.

#2 Updated by Christian Blau 2 months ago

  • Status changed from New to Closed

#3 Updated by Christian Blau 2 months ago

Solved by https://gerrit.gromacs.org/c/gromacs/+/11677/

"Provide callbacks/notifications for MDModules"

Also available in: Atom PDF