SuperCell.h

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// Emacs, this is -*- C++ -*-
 
#ifndef _SUPERCELL_H
#define _SUPERCELL_H
 
#include "Vec.h"
class Atoms;
 
// vectors: supercell basis vectors
// inverse: vectors[i] * inverse[j] = ((i = j) ? 1 : 0)
// heights: heights of cell


class SuperCell {
public:
  SuperCell(const Vec v[3], const bool p[3]);

  SuperCell(const SuperCell *original);

  void SetAtoms(Atoms *a);

  void TransformToScaledSpace(Vec *positions, int nAtoms) const;

  void TransformToRealSpace(Vec *positions, int nAtoms) const;


  void ClosestLatticeSiteIndices(int intVector[3], Vec &diff) const;

  double GetVolume() const;

  void SetBasis(const Vec v[3]);

  Vec GetBasis(int a) { return vectors[a]; }


  void SetPeriodic(const bool newperiodic[3]);
 
public:
  bool periodic[3];  
  Vec vectors[3];    
  Vec inverse[3];    
  double heights[3]; 
  Vec translations[27];
private:
  Atoms *atoms;
};
 
#endif // _SUPERCELL_H