NNFiner
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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
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NNFinder(Config &config)
Constructor to initalise this object
Required keys: at least one of: RCUT2B,RCUT3B,RCUTMB
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void calc(StructureDB &stdb)
Find nearest neighbours for all atoms in all Structure(s)
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NNFinder(Config &config)