molecularInformation.h

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