BALL::RMSDMinimizer Class Reference

#include <BALL/STRUCTURE/RMSDMinimizer.h>

Classes
class	IncompatibleCoordinateSets
class	TooFewCoordinates

Public Types
typedef std::vector< Vector3 >	PointVector
typedef std::pair< Matrix4x4, double >	Result

Static Public Member Functions
static Result	computeTransformation (const AtomBijection &ab) throw (RMSDMinimizer::IncompatibleCoordinateSets, RMSDMinimizer::TooFewCoordinates)
static Result	computeTransformation (const PointVector &X, const PointVector &Y) throw (RMSDMinimizer::IncompatibleCoordinateSets, RMSDMinimizer::TooFewCoordinates)
static double	minimizeRMSD (AtomContainer &a, AtomContainer &b) throw (RMSDMinimizer::IncompatibleCoordinateSets, RMSDMinimizer::TooFewCoordinates)

Detailed Description

RMSD minimizer class.
This class computes the optimal transformation mapping
one set of three-dimensional points onto another set of
points. It implements the algorithm by Coutsalis et al.
(J. Comput. Chem., 25(15), 1849 (2004)), which computes
the RMSD-optimal transformation by solving an eigenvalue
problem.

Remarks

{ This code requires GSL (GNU Scientific Library) support to be enabled. If you cannot compile/link code using RMSDMinimizer, please rerun configure and enable GSL support (configure –help for details). }

Definition at line 34 of file RMSDMinimizer.h.

Member Typedef Documentation

typedef std::vector<Vector3> BALL::RMSDMinimizer::PointVector

Definition at line 51 of file RMSDMinimizer.h.

typedef std::pair<Matrix4x4, double> BALL::RMSDMinimizer::Result

Definition at line 52 of file RMSDMinimizer.h.

Member Function Documentation

static Result BALL::RMSDMinimizer::computeTransformation ( const AtomBijection &  ab ) throw (RMSDMinimizer::IncompatibleCoordinateSets, RMSDMinimizer::TooFewCoordinates)

static

static Result BALL::RMSDMinimizer::computeTransformation ( const PointVector &  X, const PointVector &  Y  ) throw (RMSDMinimizer::IncompatibleCoordinateSets, RMSDMinimizer::TooFewCoordinates)

static

static double BALL::RMSDMinimizer::minimizeRMSD ( AtomContainer &  a, AtomContainer &  b  ) throw (RMSDMinimizer::IncompatibleCoordinateSets, RMSDMinimizer::TooFewCoordinates)

static