dockingController.h

// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: dockingController.h,v 1.2.12.2 2007/03/26 07:26:29 amoll Exp $
//

#ifndef BALL_WIDGETS_DOCKINGCONTROLLER_H
#define BALL_WIDGETS_DOCKINGCONTROLLER_H

#ifndef BALL_VIEW_KERNEL_MODULARWIDGET_H
# include <BALL/VIEW/KERNEL/modularWidget.h>
#endif

#ifndef BALL_VIEW_DIALOGS_DOCKDIALOG_H
# include <BALL/VIEW/DIALOGS/dockDialog.h>
#endif

namespace BALL
{
  class ConformationSet;
  class DockingAlgorithm;
  class EnergeticEvaluation;

  namespace VIEW
  {
    class DockProgressDialog;
    class DockResultDialog;
    class DockingThread;

    class BALL_VIEW_EXPORT DockingController
      : public QWidget, 
        public ModularWidget
    {
      Q_OBJECT
      
      public:
      
      BALL_EMBEDDABLE(DockingController, ModularWidget)
      
        
        
        
        
        
        enum Algorithm 
        {
          GEOMETRIC_FIT = 1
        };
        
        enum ScoringFunction 
        {
          DEFAULT = 0, 
          AMBER_FF, 
          MMFF94_FF,
          SELECTED_FF,
          RANDOM
        };



        DockingController(QWidget* parent = 0, const char* name = 0);

        virtual ~DockingController();
        
        const DockingController& operator =(const DockingController& dock_controller);
        

        
        virtual void initializeWidget(MainControl& main_control);
        
        virtual void fetchPreferences(INIFile& file);

        virtual void writePreferences(INIFile& file);

        virtual void checkMenu (MainControl& main_control);

        virtual void onNotify(Message *message);
          
      
        virtual void runDocking(bool is_redock);

        DockDialog& getDockDialog() ;

        virtual EnergeticEvaluation* createEvaluationMethod(Index method);

      public slots:
        
        void startDocking();
        
      protected:
      
       bool runScoring_(ConformationSet* conformation_set);
        
      private:
        
        DockingController(const DockingController& dock_controller);
      
        DockDialog dock_dialog_;
        DockResultDialog* dock_result_dialog_;
        DockProgressDialog* progress_dialog_;
        
        DockingAlgorithm* dock_alg_;
        
        QAction* action_;

        DockingThread* thread_;
    };
  } // end of namespace View
} // end of namespace BALL
#endif

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