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arXiv · 1202.5281

A parameter-free, solid-angle based, nearest-neighbor algorithm

Jacobus A. van Meel·Laura Filion·Chantal Valeriani·Daan Frenkel
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Abstract

We propose a parameter-free algorithm for the identification of nearest neighbors. The algorithm is very easy to use and has a number of advantages over existing algorithms to identify nearest- neighbors. This solid-angle based nearest-neighbor algorithm (SANN) attributes to each possible neighbor a solid angle and determines the cutoff radius by the requirement that the sum of the solid angles is 4{\pi}. The algorithm can be used to analyze 3D images, both from experiments as well as theory, and as the algorithm has a low computational cost, it can also be used "on the fly" in simulations. In this paper, we describe the SANN algorithm, discuss its properties, and compare it to both a fixed-distance cutoff algorithm and to a Voronoi construction by analyzing its behavior in bulk phases of systems of carbon atoms, Lennard-Jones particles and hard spheres as well as in Lennard-Jones systems with liquid-crystal and liquid-vapor interfaces.

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Jacobus A. van Meel, Laura Filion, Chantal Valeriani, Daan Frenkel. 2012-02-23. A parameter-free, solid-angle based, nearest-neighbor algorithm. https://doi.org/10.1063/1.4729313

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