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rs-station / matchmaps

https://rs-station.github.io/matchmaps/
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Support for multiple rigid-body selections #6

Closed dennisbrookner closed 1 year ago

dennisbrookner commented 1 year ago

This update supports multiple rigid-body selections, specified as e.g. -r A B. These will be rigid-body refined separately. The maps will be aligned separately for each rigid-body selection, resulting in a separate difference map for each.

Currently, only selections of an entire, single chain are well-tested.

dennisbrookner commented 1 year ago

Note that in adding support for multiple RBR selections, I have essentially dropped support for a single custom selection (e.g. to exclude special position atoms). This feature should be reimplemented in the future.