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ReliaSolve / cctbx_project

Computational Crystallography Toolbox
https://cctbx.github.io
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Reduce2 should remove all but the model_id from the output when one is selected #284

Closed russell-taylor closed 4 months ago

russell-taylor commented 5 months ago

It currently only optimizes one model but it still loads and processes all of them.

All but the correct model file should be removed before we do hydrogen addition and optimization if model_id = set.

See clashscore2 for an example of how to do this

Test with 1de3, which has 20 models

russell-taylor commented 4 months ago

Added in version 2.4.0.