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class Residue
: Fragment
{
%TypeHeaderCode
#include <BALL/KERNEL/residue.h>
%End
public:
enum Property
{
PROPERTY__NON_STANDARD,
PROPERTY__AMINO_ACID,
PROPERTY__WATER,
PROPERTY__HAS_SSBOND,
PROPERTY__C_TERMINAL,
PROPERTY__N_TERMINAL,
PROPERTY__CYCLIC,
NUMBER_OF_PROPERTIES
};
enum FullNameType
{
NO_VARIANT_EXTENSIONS,
ADD_VARIANT_EXTENSIONS
};
Residue();
Residue(const Residue&, bool deep = true);
Residue(const String&, const String& id = "" , char insertion_code = ' ' );
~Residue() throw();
virtual void clear() throw();
virtual void destroy() throw();
void set(const Residue&, bool deep = true);
void get(Residue&, bool deep = true) const;
void swap(Residue&);
String getFullName(FullNameType type = ADD_VARIANT_EXTENSIONS) const;
bool hasTorsionPhi() const;
Angle getTorsionPhi() const;
bool hasTorsionPsi() const;
Angle getTorsionPsi() const;
Protein* getProtein();
Chain* getChain();
PDBAtom* getPDBAtom(Position);
SecondaryStructure* getSecondaryStructure() throw();
void setID(const String&);
const String& getID() const;
void setInsertionCode(char);
void unsetInsertionCode();
char getInsertionCode() const;
Size countPDBAtoms() const;
void prepend(PDBAtom& /Transfer/);
void append(PDBAtom& /Transfer/);
void insert(PDBAtom& /Transfer/);
void insertBefore(PDBAtom& /Transfer/, Composite&);
void insertAfter(PDBAtom& /Transfer/, Composite&);
bool remove(PDBAtom&);
void spliceBefore(Residue&);
void spliceAfter(Residue&);
void splice(Residue&);
bool isAminoAcid() const;
bool isTerminal() const;
bool isNTerminal() const;
bool isCTerminal() const;
virtual bool isValid() const throw();
SIP_PYOBJECT __str__();
%MethodCode
sipRes = PyString_FromString(String(String("Residue ") + sipCpp->getName() + sipCpp->getID()
+ " { " + String(sipCpp->countAtoms()) + " atoms }").c_str());
%End
};
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