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When using symmetry groups, it would be nice if the superposed coordinates returned correspond to the permutation that minimizes the RMSD. If this is not desirable, perhaps one could consider returning just the vector of indices for the permutation that minimizes the RMSD.
E.g. if my calculation symmetry group is [[0,2],[1,3]]
then return superposed coordinates in the order [2,3,0,1] instead of the original [0,1,2,3] if the RMSD is minimized by the former permutation. Alternatively just return the vector [2,3,0,1] instead of changing the order of coordinates.
This is helpful when aligning one structure over another for visualization.
The text was updated successfully, but these errors were encountered:
When using symmetry groups, it would be nice if the superposed coordinates returned correspond to the permutation that minimizes the RMSD. If this is not desirable, perhaps one could consider returning just the vector of indices for the permutation that minimizes the RMSD.
E.g. if my calculation symmetry group is [[0,2],[1,3]]
then return superposed coordinates in the order [2,3,0,1] instead of the original [0,1,2,3] if the RMSD is minimized by the former permutation. Alternatively just return the vector [2,3,0,1] instead of changing the order of coordinates.
This is helpful when aligning one structure over another for visualization.
The text was updated successfully, but these errors were encountered: