xnn.ffnn.models.ffield.complete_hbonds#

xnn.ffnn.models.ffield.complete_hbonds(p, spec, hbs)[source]#

Add placeholder parameters for unlisted X-H-Z hydrogen-bond triples.

Every heavy-donor / heavy-acceptor combination not present in the library gets an inert entry (Dehb = 0 so it contributes no energy). hbs is extended in place.

Parameters:
  • p (dict) – Flat parameter dictionary, modified in place.

  • spec (list[str]) – Species symbols.

  • hbs (list[str]) – Hydrogen-bond triples, extended in place.

Return type:

None