paramagpy.metal.Metal.atom_pre

Metal.atom_pre(atom, rtype='r2', dsa=True, sbm=True, csa=0.0)[source]

Calculate the PRE for an atom

Parameters

  • atom (paramagpy.protein.CustomAtom) – the active nuclear spin for which relaxation will be calculated must have attributes ‘position’ and ‘gamma’

  • rtype (str) – either ‘r1’ or ‘r2’, the relaxation type

  • dsa (bool (optional)) – when True (defualt), DSA or Curie spin relaxation is included

  • sbm (bool (optional)) – when True (defualt), SBM spin relaxation is included

  • csa (array with shape (3,3) (optional)) – CSA tensor of the spin. This defualts to 0.0, meaning CSAxDSA crosscorrelation is not accounted for.

Returns

rate – The PRE rate in /s

Return type

float