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class StructureMapper
: TransformationProcessor
{
%TypeHeaderCode
#include <BALL/PYTHON/EXTENSIONS/pyUnaryProcessors.h>
#include <BALL/STRUCTURE/structureMapper.h>
%End
public:
StructureMapper();
StructureMapper(AtomContainer&, AtomContainer&);
virtual ~StructureMapper();
void set(AtomContainer&, AtomContainer&);
double calculateRMSD();
bool calculateTransformation();
void calculateDefaultBijection();
const AtomBijection& getBijection() const;
AtomBijection calculateFragmentBijection(const vector<Fragment*>&, const vector<Fragment*>&);
bool mapFragments (const vector<Fragment*>&, const vector<Fragment*>&,
Matrix4x4*, double, double);
static Matrix4x4 matchPoints
(const Vector3&, const Vector3&, const Vector3&,
const Vector3&, const Vector3&, const Vector3&);
static Matrix4x4 matchBackboneAtoms(const Residue&, const Residue&);
Size mapResiduesByBackbone(const list<Residue*>&, const list<Residue*>&);
};
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