qrunch.chemistry.molecule.utils

Utility functions for molecules.

Functions

check_for_overlaps(positions, unit, threshold)

Check that no atomic coordinates overlap (tolerance defined by threshold).

check_for_overlaps(positions: Iterable[Coordinates], unit: Unit[Length], threshold: Length) → bool

Check that no atomic coordinates overlap (tolerance defined by threshold).

Parameters:

• positions (Iterable[Coordinates]) – Positions to check overlap for.

• unit (Unit[Length]) – The unit of the positions.

• threshold (Length) – Overlap if distance is shorter than threshold.

Return type:

bool