solventDescriptor.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: solventDescriptor.h,v 1.19 2005/12/23 17:02:00 amoll Exp $
//

#ifndef BALL_SOLVATION_SOLVENTDESCRIPTOR_H
#define BALL_SOLVATION_SOLVENTDESCRIPTOR_H

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

#ifndef BALL_KERNEL_ATOM_H
# include <BALL/KERNEL/atom.h>
#endif

namespace BALL
{

  class BALL_EXPORT SolventAtomDescriptor
  {
    public:
    Atom::Type type;

    String element_symbol;

    float radius;

    int number_of_atoms;

    SolventAtomDescriptor()
    {
      type = Atom::UNKNOWN_TYPE;
      element_symbol = "?";
      radius = 0.0;
      number_of_atoms = 0;
    };
  };


  class BALL_EXPORT SolventDescriptor
  {

    public:

    BALL_CREATE(SolventDescriptor)

    

    SolventDescriptor();

    SolventDescriptor(const SolventDescriptor& solvent);

    SolventDescriptor(const String& name, float number_density,
      const std::vector<SolventAtomDescriptor>& atom_list);

    virtual ~SolventDescriptor();



    const SolventDescriptor& operator = (const SolventDescriptor& descriptor);

    void clear();



    void setName(const String& name);

    const String& getName() const;

    void setNumberDensity(float number_density);
    
    float getNumberDensity() const;

    void setSolventAtomDescriptorList(const
      std::vector<SolventAtomDescriptor>& solvent_atoms);

    const std::vector<SolventAtomDescriptor>& getSolventAtomDescriptorList() const;
    
    std::vector<SolventAtomDescriptor>& getSolventAtomDescriptorList();

    Size getNumberOfAtomTypes() const;

    const SolventAtomDescriptor& getAtomDescriptor(Position index) const 
      throw(Exception::IndexOverflow);
    
    SolventAtomDescriptor& getAtomDescriptor(Position index) 
      throw(Exception::IndexOverflow);



    bool isValid() const;

    bool operator == (const SolventDescriptor& descriptor) const;


    protected:

    /*_ The name of this solvent 
    */
    String name_;

    /*_ The number density of this solvent, i. e. [missing] 
    */
    float number_density_;

    /*_ This vector contains all atom types occuring in this solute 
    */
    std::vector<SolventAtomDescriptor> solvent_atoms_;

    /*_ The valid flag 
    */
    bool valid_;

  };
   
}

#endif // BALL_SOLVATION_SOLVENTDESCRIPTOR_H