BALL  1.4.1
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BALL::RMSDMinimizer Class Reference

#include <BALL/STRUCTURE/RMSDMinimizer.h>

List of all members.

Classes

class  IncompatibleCoordinateSets
class  TooFewCoordinates

Public Types

typedef std::vector< Vector3PointVector
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

Definition at line 51 of file RMSDMinimizer.h.

Definition at line 52 of file RMSDMinimizer.h.


Member Function Documentation

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