conformationSet.h

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

#ifndef BALL_STRUCTURE_DOCKING_RANKEDCONFORMATION_H
#define BALL_STRUCTURE_DOCKING_RANKEDCONFORMATION_H

#ifndef BALL_DATATYPE_HASHMAP_H
# include <BALL/DATATYPE/hashMap.h>
#endif

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

#ifndef BALL_MOLMEC_COMMON_SNAPSHOT_H
# include <BALL/MOLMEC/COMMON/snapShot.h>
#endif

#ifndef BALL_FORMAT_DCDFILE_H
# include <BALL/FORMAT/DCDFile.h>
#endif

#include <vector>
#include <set>

namespace BALL
{
    class BALL_EXPORT ConformationSet
    {
      public:

        typedef std::pair<Index, float> Conformation;

        ConformationSet() {};
        ConformationSet(const System& system);

        virtual ~ConformationSet() {};
        
        void setup(const System& system)
          ;

        void add(const float score, const System& conformations) 
          ;

        const System& getSystem() const
          ;
          
        System& getSystem()
          ;

        void setScoring(std::vector<Conformation>& score)
          ;
        
        const std::vector<Conformation>& getScoring() const
          ;

        void resetScoring()
          ;

        const std::vector<SnapShot>& getUnscoredConformations() const
          ;

        const SnapShot& operator [] (const Index pos) const;

        bool writeDCDFile(const String& filename, const Size num=0);
        
        bool readDCDFile(const String& filename)
          ;

        Size size() const;
        
      protected:

        // Indices of the conformations in the SnapShotManager.
        // Sorted according to their score
        std::vector<Conformation> snapshot_order_;

        System system_;

        vector<SnapShot> structures_;
    };

}
#endif

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