conformationSet.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//

#ifndef BALL_DOCKING_COMMON_CONFORMATIONSET_H
#define BALL_DOCKING_COMMON_CONFORMATIONSET_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 ConformationSet& cs);

        ConformationSet(const System& system);

        virtual ~ConformationSet() {};

        void setup(const System& system);

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

        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;

        void setParent(ConformationSet* new_parent){parent_= new_parent;}

        ConformationSet* getParent() {return parent_;}

        const ConformationSet* getParent() const {return parent_;}

      protected:

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

        System system_;

        vector<SnapShot> structures_;

        ConformationSet* parent_;
    };

}
#endif