Lattice.h

#ifndef QNANO_NEW_LATTICE_DEFINED_H
#define QNANO_NEW_LATTICE_DEFINED_H

#include "tools/Reader.h"
#include "tools/List_Class.h"
#include "structure/Atom.h"
#include "tools/Parameter_Map.h"

class Single_Lattice_Bond{
public:
  int nn_index;
  std::vector<int> nn_unitcells;
  Vec3d D;
 
  Single_Lattice_Bond(): nn_index(-1), nn_unitcells(3,-1), D(0,0,0){
  }
};
class Lattice_Bonds: public List_Class<Single_Lattice_Bond>{
public:
  Vec3d pos;
  int type;
};

class Lattice: public List_Class<Lattice_Bonds> {
public:
  Vec3d p[3]; 
  Vec3d recip[3]; 
  bool lattice_vectors_set_up;
 
  void calc_dist();
  void calc_recip();

  Vec3d cartesian_from_lattice_units(const Vec3d &v)const;

  double get_first_bondlength()const;


  std::pair<int, int> find(const Vec3d& D, int type, double tolerance=0.2)const;
  std::pair<int, int> find_check(const Vec3d& D, int type, double tolerance=0.2)const;
  Single_Lattice_Bond &get(const Vec3d& D, int type, double tolerance=0.2);
  

  void read(const std::string &filename, const double sx=1.,const double sy=1., const double sz=1.);
//  void read(const std::string &filename, const double sx,const double sy, const double sz);
/*  void read(const std::string &filename){
    read(filename,1.,1.,1.);
    lattice_vectors_set_up=false;
  }*/
  void print(const std::string &filename)const;
  void read_from_material_file(const std::string &material, const std::string &alt_dir="");
  void read_from_positions_file(const std::string &mat_dir, const std::string &positionsfilename);
  void print_info(std::ostream &ofs=std::cout)const;
 
   

  Lattice(){lattice_vectors_set_up=false;}
  Lattice(const std::string &filename){
    read(filename,1.,1.,1.);
    lattice_vectors_set_up=false;
  }
  Lattice(const std::string &filename, const double sx,const double sy, const double sz){
    read(filename,sx,sy,sz);
  } 

};


#endif