dockingAlgorithm.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: dockingAlgorithm.h,v 1.3.18.2 2007/06/17 07:02:21 oliver Exp $
//
// Author:
//
//

#ifndef BALL_STRUCTURE_DOCKING_DOCKINGALGORITHM_H
#define BALL_STRUCTURE_DOCKING_DOCKINGALGORITHM_H

#ifndef BALL_DATATYPE_OPTIONS_H
# include <BALL/DATATYPE/options.h>
#endif

#ifndef BALL_KERNEL_SYSTEM_H
# include <BALL/KERNEL/system.h>
#endif

#ifndef BALL_STRUCTURE_DOCKING_CONFORMATIONSET_H
# include <BALL/STRUCTURE/DOCKING/conformationSet.h>
#endif

namespace BALL
{
  class BALL_EXPORT DockingAlgorithm
  {
    public:

      virtual ~DockingAlgorithm() {};

      Options options;


      virtual void setup(System& system1, System& system2, Options& new_options)
        ;

      virtual void setup(System& system1, System& system2)
        ;

      virtual void start()
        ;

      virtual void pause()
        ;

      virtual void proceed()
        ;

      virtual void abort()
        ;

      virtual bool hasFinished() const
        ;

      virtual bool wasAborted() const
         { return abort_;}

      virtual bool wasPaused() const
         { return pause_;}

      virtual float getProgress() const
        ;

      virtual ConformationSet getConformationSet(Index total_conformations = 0)
        ;

    protected:
      System system1_;
      System system2_;
      bool   pause_;
      bool   abort_;
  };

} // namespace BALL

#endif