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