logging error is never thrown if passivity does not converge.
@@ -918,7 +918,7 @@ class VectorFitting:
break
# PASSIVATION PROCESS DONE; model is either passive or max. number of iterations have been exceeded
- if t == self.max_iterations - 1:
+ if t == self.max_iterations:
logging.error('Passivity enforcement: Aborting after the max. number of iterations has been exceeded.')
# save/update model parameters (perturbed residues)
