atomVector.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: atomVector.h,v 1.24.20.1 2007/05/18 12:02:43 oliver Exp $
//

#ifndef BALL_MOLMEC_COMMON_ATOMVECTOR_H 
#define BALL_MOLMEC_COMMON_ATOMVECTOR_H 

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

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

namespace BALL 
{ 
  class Gradient;
  class Atom;
  class Composite;
  
  class BALL_EXPORT AtomVector
    : private std::vector<Atom*>
  {
    public:

    BALL_CREATE_DEEP(AtomVector)

    
    
    
    typedef std::vector<Atom*>::iterator Iterator;

    typedef std::vector<Atom*>::const_iterator ConstIterator;



    AtomVector();

    AtomVector(const Composite& composite, bool selected_only = false);

    AtomVector(const AtomVector& atoms, bool deep = true);

    virtual ~AtomVector();

    using std::vector<Atom*>::clear;


    const AtomVector& operator = (const AtomVector& rhs);

    void set(const AtomVector& atoms);

    const AtomVector& operator = (const Composite& rhs);

    void set(const Composite& composite, bool selected_only = false);



    using std::vector<Atom*>::size;

    Atom*       & operator [] (int i)       { return std::vector<Atom*>::operator [] (i); }
    Atom* const & operator [] (int i) const { return std::vector<Atom*>::operator [] (i); }
    
    void savePositions();

    void resetPositions();

    void moveTo(const Gradient& direction, double step = 1.0);

    void moveTo(const Gradient& direction, double step, Size k);

    using std::vector<Atom*>::push_back;

    void resize(Size new_size);



    //?????: GCC3 using std::vector<Atom*>::begin;
          iterator begin()       { return std::vector<Atom*>::begin(); }
    const_iterator begin() const { return std::vector<Atom*>::begin(); }

    //?????: GCC3 using std::vector<Atom*>::end;
          iterator end()       { return std::vector<Atom*>::end(); }
    const_iterator end() const { return std::vector<Atom*>::end(); }

    
    protected:

    /*_ The saved positions.
    */
    std::vector<Vector3>  saved_position_;
  };
} // end of namespace BALL

#endif // BALL_MOLMEC_MINIMIZATION_GRADIENT_H