periodicBoundary.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: periodicBoundary.h,v 1.22 2005/12/23 17:01:51 amoll Exp $
//

#ifndef BALL_MOLMEC_COMMON_PERIODICBOUNDARY_H
#define BALL_MOLMEC_COMMON_PERIODICBOUNDARY_H

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

#ifndef BALL_DATATYPE_OPTIONS_H
# include <BALL/DATATYPE/options.h>
#endif

#ifndef BALL_MATHS_SIMPLEBOX3_H
# include <BALL/MATHS/simpleBox3.h>
#endif

namespace BALL 
{
  class ForceField;

  class PeriodicBoundary;

  class BALL_EXPORT PeriodicBoundary
  {
    public:

    BALL_CREATE(PeriodicBoundary)

    
    
    
    typedef std::pair<Size, Size>       AtomIndexPair;

    typedef std::vector<AtomIndexPair>    AtomIndexArray;



    struct BALL_EXPORT Option 
    {
      static const char* PERIODIC_BOX_LOWER;

      static const char* PERIODIC_BOX_UPPER;

      static const char* PERIODIC_BOX_ENABLED;
    
      static const char* PERIODIC_BOX_DISTANCE;
      
      static const char* PERIODIC_BOX_ADD_SOLVENT;
      
      static const char* PERIODIC_BOX_SOLVENT_FILE;

      static const char* PERIODIC_BOX_SOLVENT_SOLUTE_DISTANCE;

      static const char* PERIODIC_WATER_FILE;

      };
    
    struct BALL_EXPORT Default 
    {
      static const Vector3 PERIODIC_BOX_LOWER; 

      static const Vector3 PERIODIC_BOX_UPPER;

      static const bool PERIODIC_BOX_ENABLED;

      static const float PERIODIC_BOX_DISTANCE;

      static const bool PERIODIC_BOX_ADD_SOLVENT;

      static const char* PERIODIC_BOX_SOLVENT_FILE;

      static const float PERIODIC_BOX_SOLVENT_SOLUTE_DISTANCE;

      static const char* PERIODIC_WATER_FILE;
    };



    PeriodicBoundary();

    PeriodicBoundary(const ForceField& force_field);

    PeriodicBoundary(const PeriodicBoundary& periodic_boundary);

    virtual ~PeriodicBoundary();


      
    PeriodicBoundary& operator = (const PeriodicBoundary& periodic_boundary);

    virtual void clear() 
      ;



    bool setup();

    Size  generateMoleculesVector();


    
    void enable();

    void disable();

    SimpleBox3 getBox() const;

    void setBox(const SimpleBox3& box);

    Size addSolvent(const String& filename) const;
    
    Size removeSolvent() const;


      
    bool isEnabled() const;


    
    void updateMolecules();


    
    Options*  options;


    protected:

    private:

    /*_ @name Private Attributes  
    */
    //_@{

    //_ Pointer to the force field of the periodic boundary 
    ForceField* force_field_;

    //_ Indicates if periodic boundary is enabled or not 
    bool    enabled_;

    //_ The box of the periodic boundary 
    SimpleBox3    box_;

    //_ An pair vector with the start and end indices of all molecules (atoms of the molecules)
    AtomIndexArray  molecules_;

    //_@}

  };

} // namespace BALL

#endif // BALL_MOLMEC_COMMON_PERIODICBOUNDARY_H