Splitter.split#

Splitter.split(repair=False, bonds_dict=None, oh_length=1.0)[source]#

Execute the split and return the resulting AtomicSystem.

Parameters:

repairbool, default=False: Cap the atoms left under-coordinated by the cut (see find_broken_bonds() for how they are detected).
bonds_dictdict, optional: Cutoff table used for that detection, see DEFAULT_BOND_CUTOFFS.
oh_lengthfloat, default=1.0: O-H distance in Å used when capping.

Returns:

AtomicSystem: The split system, optionally repaired and filled with solution.

Notes

Repair adds neutral H (and O) atoms: re-run set_topology() and set_ff_from_database() afterwards so the new atoms get proper types and charges. After a repair, repair_report summarises how many caps were added and how many were skipped as overlapping.

split_report compares, pair by pair, the bonds (explicit and bonds_dict) and the ionic contacts (ionic_dict) of the intact geometry with the same pairs once split: any pair whose minimum-image distance changed is listed as broken.