residueRotamerSet.h

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

#ifndef BALL_STRUCTURE_RESIDUEROTAMERSET_H
#define BALL_STRUCTURE_RESIDUEROTAMERSET_H

#ifndef BALL_COMMON_H
  #include <BALL/common.h>
#endif

#ifndef BALL_MATHS_ANGLE_H
  #include <BALL/MATHS/angle.h>
#endif

#ifndef BALL_DATATYPE_STRING_H
  #include <BALL/DATATYPE/string.h>
#endif

#ifndef BALL_MATHS_VECTOR3_H
  #include <BALL/MATHS/vector3.h>
#endif

namespace BALL
{
  class Residue;
  template <typename Key> class HashSet;
  template <typename Key> class StringHashMap;
  class Atom;

  class BALL_EXPORT Rotamer
  {
    public:


    Rotamer();

    Rotamer(const Rotamer& rotamer);

    Rotamer(float new_P, float new_chi1, float new_chi2 = 0.0, 
            float new_chi3 = 0.0, float new_chi4 = 0.0);



    float P;
    
    float chi1;

    float chi2;
    
    float chi3;
    
    float chi4;
  };


  class BALL_EXPORT ResidueRotamerSet
  {
    public:


    typedef std::vector<Rotamer>::const_iterator  ConstIterator;
    typedef std::vector<Rotamer>::const_iterator  const_iterator;
    typedef std::vector<Rotamer>::iterator        Iterator;
    typedef std::vector<Rotamer>::iterator        iterator;


    BALL_CREATE(ResidueRotamerSet)

    
    ResidueRotamerSet();

    ResidueRotamerSet(const ResidueRotamerSet& rotamer_set);

    ResidueRotamerSet(const Residue& residue, Size number_of_torsions);

    virtual ~ResidueRotamerSet();



    Iterator begin()
    {
      return rotamers_.begin();
    }

    Iterator end()
    {
      return rotamers_.end();
    }
    
    ConstIterator begin() const
    {
      return rotamers_.begin();
    }

    ConstIterator end() const
    {
      return rotamers_.end();
    }


    const ResidueRotamerSet& operator = (const ResidueRotamerSet& residue_rotamer_set);


    const String& getName() const; 

    bool isValid() const; 

    Size getNumberOfRotamers() const;

    Size getNumberOfTorsions() const;

    void setNumberOfTorsions(Size number_of_torsions) throw(Exception::IndexOverflow);

    const Rotamer& operator [] (Position index) const throw(Exception::IndexOverflow);

    bool hasTorsionPhi() const;

    Angle getTorsionPhi() const;

    void setTorsionPhi(const Angle& phi);

    bool hasTorsionPsi() const;

    Angle getTorsionPsi() const;

    void setTorsionPsi(const Angle& psi);


    bool setTemplateResidue(const Residue& residue, Size number_of_torsions);

    bool setRotamer(Residue& residue, const Rotamer& rotamer);

    Rotamer getRotamer(const Residue& residue) const;

    const Rotamer& getRotamer(Position index) const;

    void setName(const String& name); 

    void addRotamer(const Rotamer& rotamer);

    void deleteRotamer(Iterator loc);
    
    void deleteRotamers(Iterator begin, Iterator end);

    void sort();
  
    

    protected:

    
    struct RotamerProbabilityGreaterThan_
      : std::binary_function<Rotamer, Rotamer, bool>
    {
      bool operator () (const Rotamer& r1, const Rotamer& r2)
      {
        return r1.P > r2.P;
      }
    };

    void addMovable_(std::vector<String>& movable, const Atom& a, const HashSet<String>& assigned_atoms); 

    void setTorsionAngle_(Residue& residue, const std::vector<String>& movable, float torsion); 

    bool valid_; 

    String name_;
    
    std::vector<Rotamer> rotamers_;

    std::vector<String> movable_atoms_chi1_;
    std::vector<String> movable_atoms_chi2_;
    std::vector<String> movable_atoms_chi3_;
    std::vector<String> movable_atoms_chi4_;

    Size number_of_torsions_;

    StringHashMap<Vector3> original_coordinates_;

    bool has_torsion_phi_;

    bool has_torsion_psi_;

    Angle phi_;

    Angle psi_;
  };

} // namespace BALL

#endif // BALL_STRUCTURE_RESIDUEROTAMERSET_H