RMSDDistance.h

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#ifndef PMPL_RMSD_DISTANCE_H_
#define PMPL_RMSD_DISTANCE_H_
 
#include "DistanceMetricMethod.h"
 
 
class RMSDDistance : virtual public DistanceMetricMethod {
 
  public:
 
 
    
 
 
    RMSDDistance();
    RMSDDistance(XMLNode& _node);
    virtual ~RMSDDistance() = default;
 
 
    virtual double Distance(const Cfg& _c1, const Cfg& _c2);
 
    // Overrides
    virtual void ScaleCfg(double _length, Cfg& _c, const Cfg& _o) override;
 
  private:
 
 
    std::vector<Vector3d> GetCoordinatesForRMSD(const Cfg& _c);
    double RMSD(std::vector<Vector3d> _x, std::vector<Vector3d> _y, int _dim);
 
 
};
 
#endif