Package gov.nih.mipav.model.algorithms
Class Kabsch
java.lang.Object
gov.nih.mipav.model.algorithms.Kabsch
Copyright (c) 2009, Ehud Schreiber
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% Find the Least Root Mean Square distance
% between two sets of N points in D dimensions
% and the rigid transformation (i.e. translation and rotation)
% to employ in order to bring one set that close to the other,
% Using the Kabsch (1976) algorithm.
% Note that the points are paired, i.e. we know which point in one set
% should be compared to a given point in the other set.
%
% References:
% 1) Kabsch W. A solution for the best rotation to relate two sets of vectors. Acta Cryst A 1976;32:9223.
% 2) Kabsch W. A discussion of the solution for the best rotation to relate two sets of vectors. Acta Cryst A 1978;34:8278.
% 3) http://en.wikipedia.org/wiki/Kabsch_algorithm
%
% We slightly generalize, allowing weights given to the points.
% Those weights are determined a priori and do not depend on the distances.
%
% We work in the convention that points are column vectors;
% some use the convention where they are row vectors instead.
%
% Input variables:
% P : a D*N matrix where P(a,i) is the a-th coordinate of the i-th point
% in the 1st representation
% Q : a D*N matrix where Q(a,i) is the a-th coordinate of the i-th point
% in the 2nd representation
% m : (Optional) a row vector of length N giving the weights, i.e. m(i) is
% the weight to be assigned to the deviation of the i-th point.
% If not supplied, we take by default the unweighted (or equal weighted)
% m(i) = 1/N.
% The weights do not have to be normalized;
% we divide by the sum to ensure sum_{i=1}^N m(i) = 1.
% The weights must be non-negative with at least one positive entry.
% Output variables:
% U : a proper orthogonal D*D matrix, representing the rotation
% r : a D-dimensional column vector, representing the translation
% lrms: the Least Root Mean Square
%
% Details:
% If p_i, q_i are the i-th point (as a D-dimensional column vector)
% in the two representations, i.e. p_i = P(:,i) etc., and for
% p_i' = U p_i + r (' does not stand for transpose!)
% we have p_i' ~ q_i, that is,
% lrms = sqrt(sum_{i=1}^N m(i) (p_i' - q_i)^2)
% is the minimal rms when going over the possible U and r.
% (assuming the weights are already normalized).
%
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Field Summary
Fields -
Constructor Summary
Constructors -
Method Summary
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Field Details
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P
double[][] P -
Q
double[][] Q -
m
double[] m -
U
double[][] U -
r
double[] r -
lrms
double[] lrms
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Constructor Details
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Kabsch
public Kabsch() -
Kabsch
public Kabsch(double[][] U, double[] r, double[] lrms, double[][] P, double[][] Q, double[] m)
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Method Details
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selfTest
public void selfTest() -
run
public void run()
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