Rotations of rigid bodies in three-dimensional Euclidean space

Hai-Anh Le
National University of Singapore

August 24, 2011

H. A. Le (NUS)

Rotations in 3D Euclidean space

August 24, 2011

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Outline

Motivation

Euler Angles

Eulers Rotation Theorem

Quaternions

H. A. Le (NUS)

Rotations in 3D Euclidean space

August 24, 2011

2 / 29

Outline

Motivation

Euler Angles

Eulers Rotation Theorem

Quaternions

H. A. Le (NUS)

Rotations in 3D Euclidean space

August 24, 2011

3 / 29

Motivation
Why study this?
To construct ab initio potential energy surfaces for water clusters (H2 O)n , n=24.

1
1 Bowman J. M. et al.,J. Chem. Phys. 2009,131,054511. H. A. Le (NUS) Rotations in 3D Euclidean space August 24, 2011 4 / 29

Before we start...
Water molecules are treated as rigid bodies Six independent coordinates are required to specify the conguration of a rigid body, no matter how many particles it may contain. 2

H. Goldstein, C. Poole and J. Safko, Classical Mechanics, 3rd Ed. Allison-Wesley, New York, 2002. H. A. Le (NUS) Rotations in 3D Euclidean space August 24, 2011 5 / 29

Local axes for H2 O

Inertia principal axes Popeliers molecular local frame
3

Handley C. M. and Popelier P. L. A., J. Chem. Theory Comput. 2009, 5, 14741489. H. A. Le (NUS) Rotations in 3D Euclidean space August 24, 2011 6 / 29

Now, one important question...

How to describe the relative orientation of one water molecule to another?

H. A. Le (NUS)

Rotations in 3D Euclidean space

August 24, 2011

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Rotations of rigid bodies

Fact
Transformation from a given Cartesian coordinate system to another can be carried out by means of three successive rotations performed in a specic sequence. a
a Goldstein H., Poole C. and Safko J., Classical Mechanics, 3rd Ed. Allison-Wesley, New York, 2002.

Is this sequence unique?

H. A. Le (NUS)

Rotations in 3D Euclidean space

August 24, 2011

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Outline

Motivation

Euler Angles

Eulers Rotation Theorem

Quaternions

H. A. Le (NUS)

Rotations in 3D Euclidean space

August 24, 2011

9 / 29

Euler angles

Denition
Three successive angles of rotation (, , ).

12 possible conventions: zxz, zyz, xyz... Total transformation matrix: R(, , ) = A = BCD

H. A. Le (NUS)

Rotations in 3D Euclidean space

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Euler angles

H. A. Le (NUS)

Rotations in 3D Euclidean space

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Euler angles

e.g., x-convention:
cos D= sin 0 0 C = 0 0 sin cos 0 0 0 1

0 cos sin

1 sin cos 0 0 1

cos B = sin 0

sin cos 0

cos cos cos sin sin A = BCD sin cos cos sin cos sin sin

cos sin + cos cos sin sin sin + cos cos cos sin cos

sin sin cos sin cos

H. A. Le (NUS)

Rotations in 3D Euclidean space

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Problems with Euler angles

= 0 or = : Loss of one degree of freedom (Gimbal lock)

4 5 6

Singularities when solving for equations of motion

4 5 6

Benoit D. M. and Clary D. C, J. Chem. Phys. 2000 , 113, 51935200 Chihaia V. et al. Revue Roumaine de Chimie, 2007, 52, 795808 Evans D. J and Murad S. Mol. Phys. 1977, 34, 327331. H. A. Le (NUS) Rotations in 3D Euclidean space August 24, 2011 13 / 29

Euler angles: problem of interpolation

7 Watt A. and Watt M., Advanced Animation and Rendering Techniques - Theory and Practice, Addison-Wesley, New York, 1996. H. A. Le (NUS) Rotations in 3D Euclidean space August 24, 2011 14 / 29

What do we look for?

A parametrization of rotation that guarantees a simple steady rotation between any two orientations denes moves that are independent of the choice of the coordinate system requires low computational cost to perform rotations

H. A. Le (NUS)

Rotations in 3D Euclidean space

August 24, 2011

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Outline

Motivation

Euler Angles

Eulers Rotation Theorem

Quaternions

H. A. Le (NUS)

Rotations in 3D Euclidean space

August 24, 2011

16 / 29

A very important theory...

Eulers theorem
The general displacement of a rigid body with one point xed is a rotation about some axis.

The rotation matrix: R(, n)

Rodrigues formula
r = Rr = (cos )r + (1 cos )n(n r) + (sin )n r

H. A. Le (NUS)

Rotations in 3D Euclidean space

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The derivation...

H. A. Le (NUS)

Rotations in 3D Euclidean space

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Outline

Motivation

Euler Angles

Eulers Rotation Theorem

Quaternions

H. A. Le (NUS)

Rotations in 3D Euclidean space

August 24, 2011

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Quaternions

Sir William Hamilton in 1843 Four-dimensional mathematical objects, q H

Denition
q = (s, v) = s + vx i + vy j + vz k = (s, (vx , vy , vz ))
real imaginary

i 2 = j 2 = k 2 = ijk = 1

H. A. Le (NUS)

Rotations in 3D Euclidean space

August 24, 2011

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Quaternion algebra
q1 = s1 + v1 and q2 = s2 + v2

Multiplication rule
q1 q2 = (s1 + v1 )(s2 + v2 ) = (s1 s2 v1 v2 ) + (s1 v2 + s2 v1 + v1 v2 ) H
real imaginary

q1 q2 = q2 q1

Quaternions form a group under multiplication!

H. A. Le (NUS)

Rotations in 3D Euclidean space

August 24, 2011

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A special subgroup...
The unit quaternion group is related to the group of rotation.

z : q R SO(3)

Denitions
Conjugate: q = (s, v) Maginitude: |q2 | = q = (s, v)(s, v) = s 2 + |v|2 q Pure quaternion: p = (0, r) Hp Unit quaternion: q = (s, v): q = 1 ( = q1 ) q q

H. A. Le (NUS)

Rotations in 3D Euclidean space

August 24, 2011

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The tedious part...

Multiplication rule
q1 q2 = (s1 s2 v1 v2 , s1 v2 + s2 v1 + v1 v2 ) q H : |q| = 1 p Hp Rq (p) = qpq1 = (s, v)(0, r)(s, v)

Rq (p) = ( 0 , r(s 2 v v) + 2s(v r) + 2v(v r)) Hp

real

H. A. Le (NUS)

Rotations in 3D Euclidean space

August 24, 2011

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Now, the interesting part...

We can write q = (cos , n sin ), |n| = 1 (as |q| = 1) = Rq (p) = (0, (cos 2)r + (1 cos 2)n(n r) + (sin 2)n r) Hp
rotation of a vector r about an axis n

Recall: Rodrigues formula

r = R(, n)r = (cos )r + (1 cos )n(n r) + (sin )n r

H. A. Le (NUS)

Rotations in 3D Euclidean space

August 24, 2011

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Quaternions and Euler angles

q = (X , (Y , W , Z )) (, , )

X = cos Y = sin W = sin Z = cos

2 2 2 2

cos cos sin sin

+ 2 2 2 + 2

H. A. Le (NUS)

Rotations in 3D Euclidean space

August 24, 2011

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Back to the previous example...

x-roll of (cos(/2)), sin(/2)(1, 0, 0)) = (0, (1, 0, 0)) y -roll of and z-roll of (0, (0, 1, 0))(0, (0, 0, 1)) = (0, (0, 1, 0) (0, 0, 1)) = (0, (1, 0, 0))

H. A. Le (NUS)

Rotations in 3D Euclidean space

August 24, 2011

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Moving into and out of quaternion space

Recall: R(, n)
q = (cos , n sin ), where = /2 z : q R = q( )q1

Write q = (W , (X , Y , Z )), then the rotation matrix:

1 2Y 2 2Z 2 2XY + 2WZ R= 2XZ 2WY 0 2XY 2WZ 1 2X 2 2Z 2 2YZ + 2WX 0 2XZ + 2WY 2YZ 2WX 1 2X 2 2Y 2 0 0 0 0 1

H. A. Le (NUS)

Rotations in 3D Euclidean space

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Moving into and out of quaternion space

1 z

M00 M10 :M= M20 0

M01 M11 M21 0

M02 M12 M22 0

0 0 q 0 1

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Rotations in 3D Euclidean space

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References

Evans D. J, Mol. Phys. 1977, 34, 317-325. Evans D. J and Murad S. Mol. Phys. 1977, 34, 327331. Watt A. and Watt M., Advanced Animation and Rendering Techniques Theory and Practice, Addison-Wesley, New York, 1996. Benoit D. M. and Clary D. C, J. Chem. Phys. 2000 , 113, 51935200. Goldstein H., Poole C. and Safko J., Classical Mechanics, 3rd Ed. Allison-Wesley, New York, 2002. Chihaia V. et al. Revue Roumaine de Chimie, 2007, 52, 795808. Handley C. M. and Popelier P. L. A., J. Chem. Theory Comput. 2009, 5, 14741489.

H. A. Le (NUS)

Rotations in 3D Euclidean space

August 24, 2011

29 / 29