BALL::RMSDMinimizer Class Reference
[Mapping of molecular structures]

#include <BALL/STRUCTURE/RMSDMinimizer.h>

List of all members.

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)

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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.

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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.

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Member Function Documentation

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

static Result BALL::RMSDMinimizer::computeTransformation

(

const AtomBijection &

ab

)

throw (RMSDMinimizer::IncompatibleCoordinateSets, RMSDMinimizer::TooFewCoordinates) [static]

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