CellList.h

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// Emacs: This is -*- C++ -*-
 
#include "Vec.h"
#include <vector>
using std::vector;
 
class Atoms;
class SuperCell;
struct Image;


 
class CellList {
public:
  CellList(Atoms *a, double rMax);
  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;
 
private:
  int nAtoms;
  int nAllAtoms;
  double rMax;
  double rMax2;
  Vec minimum, size;
  int nCells[3];
  int nTotalCells[4];
  Vec *positions;
  const SuperCell *superCell;
  const double *superCellHeights;
  const bool *periodic;
  vector<vector<int>> cells;
  vector<int> cellIndices;
};