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Confirmed that the pairwise calculator in pyRMSD can account for symmetric groups. So removed duplicated code. The other duplication is in rmsd_calculation.py (get_rmfs_coordinates_one_rmf and get_rmfs_coordinates). The latter is not supported any longer but retained for legacy reasons e.g. to support the actin tutorial. It may be removed in future versions of sampcon.
e.g.
get_particles_from_superposed_amb
is largely cut-and-paste fromget_particles_from_superposed
; the two functions should be consolidated.The text was updated successfully, but these errors were encountered: