conformation.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
 
#ifndef BALL_DOCKING_COMMON_CONFORMATION_H
#define BALL_DOCKING_COMMON_CONFORMATION_H
 
#include <BALL/KERNEL/atomContainer.h>
#include <BALL/CONCEPT/property.h>
 
#include <QtCore/QCryptographicHash>
 
namespace BALL
{
 
  class BALL_EXPORT Conformation
  {
    public:
 
      /* Default Constructor.
       */
      Conformation();
 
      /* Constructor.
         @param pointer to AtomContainer
       */
      Conformation(AtomContainer* parent, AtomContainer* conformation_molecule);
 
      /* Copy Constructor.
       */
      Conformation (const Conformation& conf);
 
      /* Destructor.
       */
      virtual ~Conformation();
 
      static void generateHash(const AtomContainer* mol, String& hash);
 
      bool operator == (const Conformation& conf);
 
      bool operator != (const Conformation& conf);
 
      void applyConformation(AtomContainer& ac) const;
 
      const HashMap<Size, Vector3>* getAtomPositions();
 
      void setAtomPositions(const AtomContainer* parent, const HashMap<Size, Vector3>& pos);
 
      const AtomContainer* getParent();
 
      void setParent(AtomContainer* parent);
 
      String  getId();
 
      bool checkID(String& hash);
 
      void setID(String& hash);
 
      void addProperty(const String& name, const String& value);
 
      const std::vector<std::pair<String, String> >* getProperties();
 
      Size getNoOfAtoms() const;
 
    private:
 
      void takeConformation(const AtomContainer* parent, AtomContainer* ac);
 
      void takeConformation(const AtomContainer& parent, const AtomContainer& ac);
 
      static String doubleToString(const double& value);
 
      void generateHash(const AtomContainer* mol, const HashMap<Size, Vector3>& positions, String& hash);
 
      String id_;
      const AtomContainer* source_;
      Size number_of_atoms_;
 
      HashMap<Size, Vector3> atom_positions_;
 
      std::vector<std::pair<String, String> > properties_;
  };
}
 
#endif // BALL_DOCKING_COMMON_CONFORMATION_H