compute_izone¶

StructureSimilarity.compute_izone(cutoff=10.0, save_file=True, filename=None)[source]¶

Compute the zones for i-rmsd calculationss.

Parameters:

cutoff (float, optional) – cutoff for the contact atoms
save_file (bool, optional) – svae file containing the zone
filename (str, optional) – filename

Returns:

dict – i-zone definition