chill::VoronoiWeights Struct Reference

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

#include <voronoi_qlm.hpp>

Public Attributes
std::vector< int >	neighbours
std::vector< double >	weights
	Cloud indices of facet-sharing neighbours.
bool	certified = false
	Facet areas, normalised to sum to one.

Detailed Description

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.

Definition at line 32 of file voronoi_qlm.hpp.

Member Data Documentation

certified

bool chill::VoronoiWeights::certified = false

Facet areas, normalised to sum to one.

Definition at line 35 of file voronoi_qlm.hpp.

neighbours

std::vector<int> chill::VoronoiWeights::neighbours

Definition at line 33 of file voronoi_qlm.hpp.

weights

std::vector<double> chill::VoronoiWeights::weights

Cloud indices of facet-sharing neighbours.

Definition at line 34 of file voronoi_qlm.hpp.

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The documentation for this struct was generated from the following file:

• /home/runner/work/seams-core/seams-core/src/include/internal/voronoi_qlm.hpp