BALL  1.4.79
Classes | Public Types | Static Public Member Functions | List of all members

#include <BALL/STRUCTURE/RMSDMinimizer.h>

Classes

class  IncompatibleCoordinateSets
 
class  TooFewCoordinates
 

Public Types

typedef std::vector< Vector3PointVector
 
typedef std::pair< Matrix4x4, doubleResult
 

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.

Definition at line 29 of file RMSDMinimizer.h.

Member Typedef Documentation

§ PointVector

Definition at line 46 of file RMSDMinimizer.h.

§ Result

Definition at line 47 of file RMSDMinimizer.h.

Member Function Documentation

§ computeTransformation() [1/2]

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

§ computeTransformation() [2/2]

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

§ minimizeRMSD()

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