class CellList

Overview

CellList is a helper class for NeighborList and QCPotential. More…

#include <CellList.h>
 
class CellList {
public:
    // construction
 
    CellList(Atoms* a, double rMax);
 
    // methods
 
    void MakeNeighborList(int neighborList[], int indices[], int& nMax, vector<Image>& images);
    int GetNeighbors(Vec point, int* neighbors, int size) const;
    bool AnyNeighbors(Vec point) const;
};

Detailed Documentation

CellList is a helper class for NeighborList and QCPotential.

CellList(atoms, rMax) will put the atoms into cells of size minimum rMax (when used by the NeighborList class, rMax will be rCut + 2 * drift). MakeNeighborLists(…) will generate neighbor lists and periodic images. GetNeighbors(…) will return all neighbors of point within a distance of rMax (useful for decoration in QC).