radial_histogram

mdcraft.analysis.structure.radial_histogram(positions_a: ndarray[float], positions_b: ndarray[float], /, n_bins: int, range_: ndarray[float], dimensions: ndarray[float], bin_edges: ndarray[float] = None, *, exclusion: tuple[int] = None) → ndarray[float]

Computes the radial histogram of distances between particles of the same species \(\alpha\) or two different species \(\alpha\) and \(\beta\).

Parameters:

positions_anumpy.ndarray, positional-only

Positions or centers of mass of entities belonging to species \(\alpha\).

Shape: \((N_\alpha,\,3)\).

Reference unit: \(\mathrm{Å}\).

positions_bnumpy.ndarray, positional-only

Positions or centers of mass of entities belonging to species \(\beta\).

Shape: \((N_\beta,\,3)\).

Reference unit: \(\mathrm{Å}\).

n_binsint

Number of histogram bins \(N_\mathrm{bins}\).

range_array-like

Range of radii values.

Shape: \((2,)\).

Reference unit: \(\mathrm{Å}\).

dimensionsarray-like

System dimensions and orthogonality.

Shape: \((6,)\).

Reference unit: \(\mathrm{Å}\) (dimensions), \(^\circ\) (orthogonality).

bin_edgesnumpy.ndarray, optional

Bin edges.

Shape: \((N_\mathrm{bins}+1,)\).

Reference unit: \(\mathrm{Å}\).

exclusionarray-like, keyword-only, optional

Tiles to exclude from the interparticle distances.

Shape: \((2,)\).

Example: (1, 1) to exclude self-interactions.

Returns:

histogramnumpy.ndarray

Radial histogram.

Shape: \((N_\mathrm{bins},)\).