utils.py 文件源码

def rdf(coords, bins=100, r_max=None):
    """
    Radial distribution function

    Parameters
    ----------

    coords :
      list of coordinate arrays

    bins : int or numpy array
      distance bins

    r_max : positive float or None
      maximum distance
    """
    if np.ndim(coords) == 2: coords = [coords]

    d = np.sqrt(np.concatenate(map(calc_distances, coords), 0))
    if r_max is not None: d = d[d<r_max]

    g, bins = np.histogram(d, bins=bins)
    r = 0.5 * (bins[1:]+bins[:-1])

    return r, g/r**2