Splitter.scan_broken_bonds

Splitter.scan_broken_bonds(start=None, stop=None, step=0.5, bonds_dict=None)

Count severed contacts across a range of cut positions.

Useful to pick a cut plane that damages the structure as little as possible before committing to it.

Parameters:

start, stopfloat, optional

Range of cut coordinates to scan. Defaults to the span of the system along the split axis.

stepfloat, default=0.5

Scanning increment in Å.

bonds_dictdict, optional

Cutoff table, see DEFAULT_BOND_CUTOFFS.

Returns:

pandas.DataFrame

Columns coordinate, n_broken (bonds) and n_ionic (ionic contacts), one row per position.