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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
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::Atom
Definition atom.h:90
BALL::Composite
Definition composite.h:74
BALL::MolecularInformation::visit
virtual void visit(Composite &composite)
BALL::MolecularInformation::getType
Type getType() const
Definition molecularInformation.h:101
BALL::MolecularInformation::clear
virtual void clear()
BALL::MolecularInformation::getName
String getName() const
Definition molecularInformation.h:104
BALL::MolecularInformation::~MolecularInformation
virtual ~MolecularInformation()
BALL::MolecularInformation::MolecularInformation
MolecularInformation()
BALL::MolecularInformation::getTypeName
String getTypeName() const
Definition molecularInformation.h:107
BALL::MolecularInformation::Type
Type
Definition molecularInformation.h:33
BALL::MolecularInformation::TYPE__SECONDARY_STRUCTURE
@ TYPE__SECONDARY_STRUCTURE
SecondaryStructure type.
Definition molecularInformation.h:56
BALL::MolecularInformation::TYPE__MOLECULE
@ TYPE__MOLECULE
Molecule type.
Definition molecularInformation.h:44
BALL::MolecularInformation::TYPE__BOND
@ TYPE__BOND
Bond type.
Definition molecularInformation.h:62
BALL::MolecularInformation::TYPE__SYSTEM
@ TYPE__SYSTEM
System type.
Definition molecularInformation.h:38
BALL::MolecularInformation::TYPE__CHAIN
@ TYPE__CHAIN
Chain type.
Definition molecularInformation.h:47
BALL::MolecularInformation::TYPE__PROTEIN
@ TYPE__PROTEIN
Protein type.
Definition molecularInformation.h:41
BALL::MolecularInformation::TYPE__RESIDUE
@ TYPE__RESIDUE
Residue type.
Definition molecularInformation.h:53
BALL::MolecularInformation::TYPE__FRAGMENT
@ TYPE__FRAGMENT
Fragment type.
Definition molecularInformation.h:50
BALL::MolecularInformation::TYPE__UNKNOWN
@ TYPE__UNKNOWN
Unkown type. This value will be set in clear.
Definition molecularInformation.h:35
BALL::MolecularInformation::TYPE__ATOM
@ TYPE__ATOM
Atom type.
Definition molecularInformation.h:59
BALL::String
Definition string.h:57
BALL::Visitor< Composite >::Visitor
Visitor()
Definition visitor.h:61
composite.h
BALL
Definition constants.h:13