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Weighted Poisson integration #799

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@jhenin jhenin commented Apr 30, 2025

This is making substantial changes to the Poisson integration code, and this is creating many conflicts with recent changes in the grid code.

Incidentally, colvargrid.cpp is way too long, largely because of the complex integrate_potential class. I'm thinking it would be better to split it off into its own file first in master, and then squash and merge this PR so that there is less interference with the colvar_grid classes.

What do you think @giacomofiorin ?

@jhenin jhenin force-pushed the weighted_poisson_merged branch from e5bb73b to 9be5c43 Compare April 30, 2025 14:52
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This is making substantial changes to the Poisson integration code, and this is creating many conflicts with recent changes in the grid code.

Incidentally, colvargrid.cpp is way too long, largely because of the complex integrate_potential class. I'm thinking it would be better to split it off into its own file first in master, and then squash and merge this PR so that there is less interference with the colvar_grid classes.

What do you think @giacomofiorin ?

I'm okay with that; colvargrid.cpp is probably even larger than it looks with all the template instantiations.

@jhenin jhenin force-pushed the weighted_poisson_merged branch 6 times, most recently from 5b499ff to 922546c Compare May 15, 2025 14:36
@jhenin jhenin force-pushed the weighted_poisson_merged branch from 922546c to f4fb39d Compare May 15, 2025 15:32
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jhenin commented May 15, 2025

The commit doing the split is now in the branch. The rest of the changes will mostly happen in the new files colvargrid_integrate.{cpp,h}.

If any work on colvargrid has to happen before this branch is merged, then the first commit should be cherry-picked first to prevent conflicts.

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