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rcsb / symmetry

:ferris_wheel: Detect, analyze, and visualize protein symmetry
GNU Lesser General Public License v2.1
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Use All Repeats to Update a Symmetry Axis #82

Closed lafita closed 8 years ago

lafita commented 8 years ago

At the moment, in hierarchical symmetries, each axis is optimized locally and independently of top levels of symmetry, in the method SymmetryTools.updateSymmetryTransformation().

An important improvement would be to rotate all atoms of the other repeats using top level axes, and optimize the axis using all the repeats. This will improve the alignment quality and the correctness of the axes.

lafita commented 8 years ago

Done in biojava! Axes in dihedral symmetries look much better, and so do their final sequence alignments