NeighborList.h

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


 
class NeighborList {
public:

  NeighborList(Atoms *a, double rCut, double driftfactor = 0.05,
               int defaultNeighborEstimate = 50);
  ~NeighborList();

  bool CheckAndUpdateNeighborList();


  int GetNeighbors(int n, int *neighbors, Vec *diffs, double *diffs2, int &size,
                   double r = -1.0) const;

  void UpdateSuperCell(const SuperCell *superCell);


  const int *GetList(int a, int &n);


  const Image &GetImage(int i) { return images[i]; }


  int MaxNeighborListLength() const { return maxlistlen; }

  int GetNumberOfAtoms() const { return nAtoms; } // Used from swig.
private:
  void MakeList();
  void UpdateImagePositions();
  void Allocate();
 
private:
  Atoms *atoms;   
  int nAtoms;     
  int nSize;      
  double rCut2;   
  double drift2;  
  double rMax;    
  Vec *positions; 
  vector<Vec> referencePositions; 
  vector<Image> images;           
  int *neighborList;              
  int nMax;                       
  int *indices;   
  int maxlistlen; 
};