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