Neighborhood_Criterion_vdW.h

#ifndef QNANO_NEW_NEIGHBORHOOD_CRITERION_VDW_DEFINED_H
#define QNANO_NEW_NEIGHBORHOOD_CRITERION_VDW_DEFINED_H

#include "structure/Neighborhood_Criterion.h"

class Neighborhood_Criterion_vdW: public Neighborhood_Criterion{
public:
  double distance;
  double tolerance;

  Neighborhood_Criterion_vdW(double distance_, double tolerance_=0.2) 
    : distance(distance_), tolerance(tolerance_){
  }

  virtual bool is_neighbor(const Atom &a1, const Atom &a2) const{
    Vec3d pos1(a1.pos[0], a1.pos[1], a1.pos[2]+distance);
    Vec3d pos2(a1.pos[0], a1.pos[1], a1.pos[2]-distance);
    if(     dist(pos1,a2.pos)<distance*tolerance)return true;
    else if(dist(pos2,a2.pos)<distance*tolerance)return true;
    else return false;
  }
  virtual double upper_bound_radius() const{ return distance*(1+tolerance);}

};


#endif