File Exchange

## Kabsch algorithm

version 1.18 (2.72 KB) by

Find the rigid transformation & Least Root Mean Square distance between two paired sets of points

Updated

% Find the Least Root Mean Square 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://cnx.org/content/m11608/latest/
% 4) 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).
%

Joshua Kelly

### Joshua Kelly (view profile)

@Mina Henein (15 Feb 2017), Can you be more specific? It works for me. The only case it fails for me is if P and Q are of size (D,1), because rotating a point about its center of mass makes no sense. My test code is:

N=5;
angle = 1;
pts = rand(2,N)

%Simple 2x2 rotation matrix I wrote myself
%https://en.wikipedia.org/wiki/Rotation_matrix
M = rot2D(angle);

P = pts;
Q = M*pts;
[u,r,lrms] = Kabsch(P,Q);

M-u %Should be all zeros, or close to it

Mina Henein

### Mina Henein (view profile)

Trying the algorithm with a set of P & Q that are basically the same, expecting to get a U=eye(D), r= zeros(D,1) and lrms = 0, I get different results!
Am i doing anything wrong or is there a quick fix to that?

P =

Columns 1 through 11

1.0000 0.8421 0.6842 0.5263 0.3684 0.2105 0.0526 -0.1053 -0.2632 -0.4210 -0.5789
-10.0000 -7.3684 -4.7368 -2.1053 0.5263 3.1579 5.7895 8.4211 11.0526 13.6842 16.3158
10.0000 10.2632 10.5263 10.7895 11.0526 11.3158 11.5789 11.8421 12.1053 12.3684 12.6316

Columns 12 through 20

-0.7368 -0.8947 -1.0526 -1.2105 -1.3684 -1.5263 -1.6842 -1.8421 -2.0000
18.9474 21.5790 24.2105 26.8421 29.4737 32.1053 34.7368 37.3684 40.0000
12.8947 13.1579 13.4210 13.6842 13.9473 14.2105 14.4736 14.7368 15.0000

Q =

Columns 1 through 11

1.0000 0.8421 0.6842 0.5263 0.3684 0.2105 0.0526 -0.1053 -0.2632 -0.4211 -0.5789
-10.0000 -7.3684 -4.7368 -2.1053 0.5263 3.1579 5.7895 8.4211 11.0526 13.6842 16.3158
10.0000 10.2632 10.5263 10.7895 11.0526 11.3158 11.5789 11.8421 12.1053 12.3684 12.6316

Columns 12 through 20

-0.7368 -0.8947 -1.0526 -1.2105 -1.3684 -1.5263 -1.6842 -1.8421 -2.0000
18.9474 21.5789 24.2105 26.8421 29.4737 32.1053 34.7368 37.3684 40.0000
12.8947 13.1579 13.4211 13.6842 13.9474 14.2105 14.4737 14.7368 15.0000

Cheers,
Mina

Gianfranco

Zvika Palkovich

Justin Michael

Daniel

### Daniel (view profile)

For large N most of the time is spent in the two for loops.
To remove them bsxfun is useful. Replace the lines in Kabsch.m:
------------------------------------
Pdm = zeros(D,N) ;
for i=1:N
Pdm(:,i) = m(i)*P(:,i) ;
end
C = Pdm*Q' ;
------------------------------------
by
------------------------------------
C = bsxfun(@times,m,P)*Q';
------------------------------------
and the lines
------------------------------------
lrms = 0 ;
for i=1:N
lrms = lrms + m(i)*Diff(:,i)'*Diff(:,i) ;
end
lrms = sqrt(lrms) ;
------------------------------------
by
------------------------------------
lrms = sqrt(sum(sum(bsxfun(@times,m,Diff).*Diff))) ;
------------------------------------
and the execution speed will be increased by ~70 for N=3'000'000

Andreas Martin

### Andreas Martin (view profile)

I found a little mistake that results in numerical jitter under some circumstances.
If you change the line:

"if (det(C) < 0)" into "if (det(W*V') < 0)"

all works fine.

Cheers, Andreas