struct chill::VoronoiWeights

Overview

The Voronoi facet neighbours of one particle and their area weights. More…

#include <voronoi_qlm.hpp>
 
struct VoronoiWeights {
    // fields
 
    std::vector<int> neighbours;
    std::vector<double> weights;
    bool certified = false;
};

Detailed Documentation

The Voronoi facet neighbours of one particle and their area weights.

Neighbours are those sharing a facet with the particle’s Voronoi cell; weights are facet areas normalised to sum to one. Cutoff-based parameters change discontinuously when a neighbour crosses the cutoff, which is the shortcoming Mickel, Kapfer, Schr”oder-Turk and Mecke identified (J. Chem. Phys. 138, 044501, 2013): facet areas shrink to zero continuously as a neighbour leaves the first shell.

Fields

std::vector<double> weights

Cloud indices of facet-sharing neighbours.

bool certified = false

Facet areas, normalised to sum to one.