flexDefinition.h

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// ----------------------------------------------------
// $Maintainer: Marc Röttig $
// $Authors: Marc Röttig $
// ----------------------------------------------------

#ifndef BALL_DOCKING_COMMON_FLEXDEFINITION_H
#define BALL_DOCKING_COMMON_FLEXDEFINITION_H

#include <BALL/KERNEL/protein.h>

namespace BALL
{
    class BALL_EXPORT FlexDefinition
    {
      public:

        enum RotamerLibrary
        {
          DUNBRACK = 0,
          LOVELL
        };

        static FlexDefinition Rigid();

        BALL_CREATE(FlexDefinition)

        
        FlexDefinition();

        virtual ~FlexDefinition();

        void addFullyFlexibleResidue(Position idx);

        vector<Position> getFullyFlexibleResidues() const;

        void addRotamerFlexibleResidue(Position idx);

        vector<Position> getRotamerFlexibleResidues() const;

      private:
        vector<Position> fully_flexible_;
        vector<Position> rotamer_flexible_;
    };
}

#endif /* BALL_DOCKING_COMMON_FLEXDEFINITION_H */