orgdisord.utils.molecule_collide

orgdisord.utils.molecule_collide(atom: ase.atom.Atom, atoms: ase.atoms.Atoms, vdw_scale: float = 1.0, tolerance: float = 0.0)

Checks if an atom is colliding with a group of atoms defined by the initial_fractional_positions.

We could naiively see if fractional position is within the bounding box of initial_fractional_positions, but that would not work in cases where the ‘molecule’ corresponding to initial_fractional_positions spans the cell boundary.