NNFiner

class NNFinder

Nearest Neighbour Finder

Construct a full nearest neighbour list for every atom in a structure.

The lists are ststored with a Structure object provided.

The cutoff used is max(RCUT2B,RCUT3B,RCUTMB)

Public Functions

NNFinder(Config &config)

Constructor to initalise this object

Required keys: at least one of: RCUT2B,RCUT3B,RCUTMB

void calc(Structure &st)

Find nearest neighbours for all atoms in a Structure.

void calc(StructureDB &stdb)

Find nearest neighbours for all atoms in all Structure(s)