search

ReliaSolve / cctbx_project

Computational Crystallography Toolbox
https://cctbx.github.io
Other
0 stars 0 forks source link

Command-line option to limit the size of Cliques that will be globally optimized #260

Closed russell-taylor closed 1 year ago

russell-taylor commented 1 year ago

Larger cliques will be split apart and the two sub-cliques and the cut set will be optimized independently.

Provide warnings in the output file stating when this happens.

Consider tagging cliques that are not fully optimized with an indicator that this happened to them.

russell-taylor commented 1 year ago

@todo: This should be based on the combinatorial number of checks times number of atoms across the Movers rather than just based on the number of Movers.

russell-taylor commented 1 year ago

When we removed the non-moving atoms from Flip Movers, the clique sizes when back down to normal so this is not needed.