xnn.ffnn.models.ffield.resolve_torsion#

xnn.ffnn.models.ffield.resolve_torsion(p, torp, tor, key, central_swaps=True)[source]#

Look up a torsion parameter, resolving reversal and wildcards.

The type is matched by match_torsion(); unmatched types get 0.0.

Parameters:

p (dict) – Flat parameter dictionary.
torp (list[str]) – Torsion types present in the library.
tor (str) – The concrete torsion type "i-j-k-l" to resolve.
key (str) – Parameter name (one of P_TORSION).
central_swaps (bool, optional) – Passed to match_torsion(). Default True.

Returns:

The resolved parameter value.

Return type:

float