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