cgexplore.systems_optimisation.yield_near_models¶

cgexplore.systems_optimisation.yield_near_models(molecule, name, output_dir, replace_name, neighbour_library)[source]¶

Yield structures of models with neighbouring force field parameters.

Parameters:

molecule (Molecule) – The molecule to modify the position matrix of.
name (str) – Name of molecule, holding force field ID.
output_dir (Path | str) – Directory with optimisation outputs saved.
replace_name (str) – String to replace in filename.
neighbour_library (list) – IDs of force fields with nearby parameters, defined in define_forcefields.py.

Returns:

An stk molecule.

Return type:

Iterator[Molecule]