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class RotamerLibrary
{
%TypeHeaderCode
#include <BALL/STRUCTURE/rotamerLibrary.h>
%End
public:
static const String DEFAULT_LIBRARY;
static const String DEFAULT_FRAGMENT_DB;
RotamerLibrary() throw();
RotamerLibrary(const String& filename, const FragmentDB& fragment_db) throw();
RotamerLibrary(const FragmentDB& fragment_db) throw();
RotamerLibrary(const RotamerLibrary& library) throw();
virtual ~RotamerLibrary();
ResidueRotamerSet* getRotamerSet(const String& name);
ResidueRotamerSet* getRotamerSet(const String& name, float phi, float psi);
ResidueRotamerSet* getRotamerSet(const Residue& residue);
Size getNumberOfRotamers() const;
Size getNumberOfRotamers(const String& name) const;
Size getNumberOfRotamerSets() const;
void addRotamer(const String& name, const Rotamer& rotamer, Size number_of_torsions, Index phi, Index psi);
void addRotamer(const String& name, const Rotamer& rotamer, Size number_of_torsions);
bool isBackboneDependent() const;
void setBackboneDependent(bool dependent);
bool hasRotamers(const String& name) const;
bool validate();
void sort();
void clear();
};
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