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Rotations of rigid bodies in three-dimensional Euclidean space

H. A. Le

(NUS)

Hai-Anh Le

National University of Singapore

August 24, 2011

Rotations in 3D Euclidean space

August 24, 2011

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Outline

1 Motivation

2 Euler Angles

3 Euler’s Rotation Theorem

4 Quaternions

H. A. Le

(NUS)

Rotations in 3D Euclidean space

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Outline

 1 Motivation 2 Euler Angles 3 Euler’s Rotation Theorem 4 Quaternions

H. A. Le

(NUS)

Rotations in 3D Euclidean space

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Motivation

Why study this?

To construct ab initio potential energy surfaces for water clusters (H 2 O) n ,

n=2–4.

1

1 Bowman J. M. et al.,J. Chem. Phys. 2009,131,054511.

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Before we start

Water molecules are treated as rigid bodies

Six independent coordinates are required to specify the conﬁguration of a rigid body, no matter how many particles it may contain. 2

2 H. Goldstein, C. Poole and J. Safko, Classical Mechanics, 3rd Ed. Allison-Wesley, New York, 2002.

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(NUS)

Rotations in 3D Euclidean space

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Local axes for H 2 O

Inertia principal axes Popelier’s molecular local frame 3

3 Handley C. M. and Popelier P. L. A., J. Chem. Theory Comput. 2009, 5, 1474–1489.

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(NUS)

Rotations in 3D Euclidean space

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Now, one important question

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

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(NUS)

Rotations in 3D Euclidean space

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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
speciﬁc sequence. a
a Goldstein H., Poole C. and Safko J., Classical Mechanics, 3rd Ed. Allison-Wesley, New York, 2002.

Is this sequence unique?

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(NUS)

Rotations in 3D Euclidean space

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Outline

 1 Motivation 2 Euler Angles 3 Euler’s Rotation Theorem 4 Quaternions

H. A. Le

(NUS)

Rotations in 3D Euclidean space

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Euler angles

Deﬁnition

Three successive angles of rotation (φ, θ, ψ).

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

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(NUS)

Rotations in 3D Euclidean space

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Euler angles

H. A. Le

(NUS)

Rotations in 3D Euclidean space

August 24, 2011

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Euler angles

e.g., x-convention:

D =

cosφ

sin φ

sin φ

cos φ

0 0

0

0

1

0

C = 0

0

0

cos θ sin θ

1

sin θ

cos θ

B = sin ψ

cos ψ

sin ψ

cos ψ

0 0

0

0

1

A = BCD sin ψ cos φ

cos ψ cos φ cos θ sin φ sin ψ

cos θ sin φ cos ψ sin θ sin φ

cos ψ sin φ + cos θ cos φ sin ψ

sin ψ sin φ +

cos θ cos φ cos ψ

sin θ cos φ

sin ψ sin θ cos ψ sin θ cos θ

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(NUS)

Rotations in 3D Euclidean space

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Problems with Euler angles

φ = 0 or φ = π:

Loss of one degree of freedom (Gimbal lock) 4 Singularities when solving for equations of motion 5 6

4 Benoit D. M. and Clary D. C, J. Chem. Phys. 2000 , 113, 5193–5200 5 Chihaia V. et al. Revue Roumaine de Chimie, 2007, 52, 795–808 6 Evans D. J and Murad S. Mol. Phys. 1977, 34, 327–331.

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(NUS)

Rotations in 3D Euclidean space

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Euler angles: problem of interpolation 7

7 Watt A. and Watt M., Advanced Animation and Rendering Techniques - Theory and Practice, Addison-Wesley, New York, 1996.

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(NUS)

Rotations in 3D Euclidean space

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What do we look for?

A parametrization of rotation that

guarantees a simple steady rotation between any two orientations

deﬁnes 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

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Outline

 1 Motivation 2 Euler Angles 3 Euler’s Rotation Theorem 4 Quaternions

H. A. Le

(NUS)

Rotations in 3D Euclidean space

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A very important theory

Euler’s theorem

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

The rotation matrix: R(θ, n)

Rodrigues’ formula

r = Rr = (cos θ)r + (1 cos θ)n(n · r) + (sin θ)n × r

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(NUS)

Rotations in 3D Euclidean space

August 24, 2011

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The derivation

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(NUS)

Rotations in 3D Euclidean space

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Outline

 1 Motivation 2 Euler Angles 3 Euler’s Rotation Theorem 4 Quaternions

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(NUS)

Rotations in 3D Euclidean space

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Quaternions

Sir William Hamilton in 1843

Four-dimensional mathematical objects, q H

Deﬁnition
q = (s, v) =
+ v x i + v y j + v z k = (s, (v x , v y , v z ))
s
real
imaginary
i 2 = j 2 = k 2 = ijk = −1
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(NUS)
Rotations in 3D Euclidean space
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Quaternion algebra

q 1 = s 1 + v 1 and q 2 = s 2 + v 2

Multiplication rule
q 1 q 2 = (s 1 + v 1 )(s 2 + v 2 ) = (s 1 s 2 − v 1 · v 2 ) + (s 1 v 2 + s 2 v 1 + v 1 × v 2 ) ∈ H
real
imaginary
q 1 q 2
=
q 2 q 1

Quaternions form a group under multiplication!

H. A. Le

(NUS)

Rotations in 3D Euclidean space

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A special subgroup

The unit quaternion group is related to the group of rotation.

ρ

z : q −→

R SO(3)

Deﬁnitions

Conjugate: = (s, v) Maginitude: |q 2 | = q˜q = (s, v)(s, v) = s 2 + |v| 2

Pure quaternion: p = (0, r) H p Unit quaternion: q = (s, v): q˜q = 1 (= q 1 )

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(NUS)

Rotations in 3D Euclidean space

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The tedious part

Multiplication rule

q 1 q 2 = (s 1 s 2 v 1 · v 2 , s 1 v 2 + s 2 v 1 + v 1 × v 2 )

 q ∈ H : |q| = 1 p ∈ H p

R q (p) = qpq 1 = (s, v)(0, r)(s, v)

R q (p) = (

0

real

, r(s 2 v · v) + 2s(v × r) + 2v(v · r)) H p

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 φ, n sin φ), |n| = 1 (as |q| = 1)

=⇒ R q (p) = (0, (cos 2φ)r + (1 cos 2φ)n(n · r) + (sin 2φ)n × r ) H p

rotation of a vector r about an axis n

Recall: Rodrigues’ formula

r = R(θ, n)r = (cos θ)r + (1 cos θ)n(n · r) + (sin θ)n × r

H. A. Le

(NUS)

Rotations in 3D Euclidean space

August 24, 2011

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Quaternions and Euler angles

H. A. Le

(NUS)

q = (X , (Y , W , Z )) −→

(φ, θ, ψ)

X

Y

W

Z

= cos = sin = sin = cos

cos ψ+φ cos ψφ sin ψφ sin ψ+φ

2

θ

2

θ

2

2

2

2

2

θ

2

θ

Rotations in 3D Euclidean space

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Back to the previous example

x-roll of π (cos(π/2)), sin(π/2)(1, 0, 0)) = (0, (1, 0, 0))

y -roll of π and z-roll of π

(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(θ, n)

q = (cos φ, n sin φ), where φ = θ/2

ρ

z : q −→

R = q(

)q 1

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

H. A. Le

R =

(NUS)

1 2Y 2 2Z 2 2XY + 2WZ 2XZ 2WY

0

2XY 2WZ 1 2X 2 2Z 2 2YZ + 2WX

0

2XZ

+ 2WY

2YZ 2WX 1 2X 2 2Y 2

0

Rotations in 3D Euclidean space

0

0

0

1

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Moving into and out of quaternion space

H. A. Le

(NUS)

ρ

1

z

: M =

M 00

M 10

M 20

0

M 01

M 11

M 21

0

M 02

M 12

M 22

0

0

0

0

1

−→

q

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, 327–331.

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, 5193–5200.

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, 795–808.

Handley C. M. and Popelier P. L. A., J. Chem. Theory Comput. 2009, 5,

1474–1489.

H. A. Le

(NUS)

Rotations in 3D Euclidean space

August 24, 2011

29 / 29