molecularInformation.h

// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: molecularInformation.h,v 1.1.4.1 2007/03/25 21:23:38 oliver Exp $

#ifndef BALL_CONCEPT_MOLECULARINFORMATION_H
#define BALL_CONCEPT_MOLECULARINFORMATION_H

#ifndef BALL_CONCEPT_COMPOSITE_H
# include <BALL/CONCEPT/composite.h>
#endif

namespace BALL
{
  class Atom;

  class BALL_EXPORT MolecularInformation
    : public Visitor<Composite>
  {
    public:
    
    enum Type
    {
      TYPE__UNKNOWN              = -1,

      TYPE__SYSTEM               = 0,

      TYPE__PROTEIN              = 1,

      TYPE__MOLECULE             = 2,

      TYPE__CHAIN                = 3,

      TYPE__FRAGMENT             = 4,

      TYPE__RESIDUE              = 5,

      TYPE__SECONDARY_STRUCTURE  = 6,

      TYPE__ATOM                 = 7,
        
      TYPE__BOND                 = 8


    };



    MolecularInformation()
      ;

    virtual ~MolecularInformation()
      ;

    virtual void clear()
      ;



    Type getType() const  { return type_;}

    String getName() const  { return name_;}

    String getTypeName() const  { return type_name_;}

    virtual void visit(Composite& composite);
    
    private:

    String getBondAtomName_(Atom* atom);
    void getType_(Composite& composite);
    void getTypeName_();
    void getName_(Composite& composite);

    Type   type_;
    String name_;
    String type_name_;
  };

} // namespace BALL

#endif // BALL_CONCEPT_MOLECULARINFORMATION_H

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