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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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Display order more clearly in output #64

Closed sbliven closed 8 years ago

sbliven commented 8 years ago

We should indicate the point group(s), order, and number of repeats more clearly in the output.

lafita commented 8 years ago

This could be linked with the Data Structure for storing PG and hierarchical symmetry. If we provide a method to serialize it we could store it and report the symmetry in the output.

lafita commented 8 years ago

The option -verbose (default for less than 10 structures and non batch mode, the same as the Jmol 3D visualization) prints a short description of the CeSymm results, so that the user can get an idea. An example description can be:

4I4Q could be refined into symmetry order 3
2BUF.H could not be refined (asymmetric)

To obtain all the scores and statistics of the results, the option -stats can be used (stored in a tsv file). In there, the PG, order, etc. information can be found in a parsable format.