RDNumeric::Alignments Namespace Reference

Functions
double	AlignPoints (const RDGeom::Point3DConstPtrVect &refPoints, const RDGeom::Point3DConstPtrVect &probePoints, RDGeom::Transform3D &trans, const DoubleVector *weights=0, bool reflect=false, unsigned int maxIterations=50)
	Compute an optimal alignment (minimum sum of squared distance) between two sets of points in 3D.

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Function Documentation

double RDNumeric::Alignments::AlignPoints	(	const RDGeom::Point3DConstPtrVect &	refPoints,
		const RDGeom::Point3DConstPtrVect &	probePoints,
		RDGeom::Transform3D &	trans,
		const DoubleVector *	weights = 0,
		bool	reflect = false,
		unsigned int	maxIterations = 50
	)

Compute an optimal alignment (minimum sum of squared distance) between two sets of points in 3D.

Parameters:

	refPoints	A vector of pointers to the reference points
	probePoints	A vector of pointers to the points to be aligned to the refPoints
	trans	A RDGeom::Transform3D object to capture the necessary transformation
	weights	A vector of weights for each of the points
	reflect	Add reflection is true
	maxIterations	Maximum number of iterations

Returns:

The sum of squared distances between the points

Note This function returns the sum of squared distance (SSR) not the RMSD RMSD = sqrt(SSR/numPoints)