aim2dat.strct.ext_analysis.planes

Find atoms that span a plane.

Module Contents

Functions

calculate_planes(→ list)

Find planar arangements of atoms in the structure.
aim2dat.strct.ext_analysis.planes.calculate_planes(structure: aim2dat.strct.strct.Structure, r_max: float = 15.0, fragment: list = None, threshold: float = 0.05, margin: float = 1.0, vector_lengths: list[float] = None, min_nr_atoms: int = 5, use_scaled_coordinates: bool = False) → list[source]

Find planar arangements of atoms in the structure.

Parameters:

  • structure (aim2dat.strct.Structure) – Structure object.

  • r_max (float (optional)) – Cut-off value for the maximum distance between two atoms in angstrom.

  • fragment (list or None (optional)) – Whether to restrict the search to a fragment of the structure.

  • threshold (float (optional)) – Numerical threshold to consider an atom to be part of the plane.

  • margin (float (optional)) – Margin between the plane vectors and outermost atoms.

  • vector_lengths (list (optional)) – Absolute lengths of the plane vectors (overwrites margin).

  • use_scaled_coordinates (bool (optional)) – Whether to use scaled coordinates for the calculation.

Returns:

list – List of planes.