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The way we decide which restraints to update based on peak mappings is quite slow. This is expensive during Monte Carlo sampling.
We currently get the value for every single peak mapping and compare it with the previous value. Instead, we should directly compare all of the mappings to compare those that are different. This requires some nasty indexing gymnastics but should be much faster.
The text was updated successfully, but these errors were encountered:
The way we decide which restraints to update based on peak mappings is quite slow. This is expensive during Monte Carlo sampling.
We currently get the value for every single peak mapping and compare it with the previous value. Instead, we should directly compare all of the mappings to compare those that are different. This requires some nasty indexing gymnastics but should be much faster.
The text was updated successfully, but these errors were encountered: