ObjCryst::Quaternion Class Reference

A quaternion class, used to represent the orientation of the molecule. More...

List of all members.

Public Member Functions
	Quaternion ()
	Default constructor, yields q=(1,0,0,0).
	Quaternion (const REAL q0, const REAL q1, const REAL q2, const REAL q3, bool unit=true)
	Creates a unit quaternion from its components (normalized automatically).
	~Quaternion ()
Quaternion	GetConjugate () const
	Get the conjugate of this quaternion (== the inverse if unit quaternion).
Quaternion	operator * (const Quaternion &q) const
	Quaternion multiplication.
void	operator *= (const Quaternion &q)
void	XMLOutput (ostream &os, int indent=0) const
void	XMLInput (istream &is, const XMLCrystTag &tag)
void	RotateVector (REAL &v1, REAL &v2, REAL &v3) const
	Rotate vector v=(v1,v2,v3). The rotated components are directly written.
void	Normalize ()
	Re-normalize the quaternion to unity.
REAL	GetNorm () const
const REAL &	Q0 () const
const REAL &	Q1 () const
const REAL &	Q2 () const
const REAL &	Q3 () const
REAL &	Q0 ()
REAL &	Q1 ()
REAL &	Q2 ()
REAL &	Q3 ()
Static Public Member Functions
Quaternion	RotationQuaternion (const REAL ang, const REAL v1, const REAL v2, const REAL v3)
	Create a rotation quaternion around a given vector for a given angle.
Private Attributes
REAL	mQ0
	The components of the quaternion z=(q0,v) with v=(q1,q2,q3).
REAL	mQ1
	The components of the quaternion z=(q0,v) with v=(q1,q2,q3).
REAL	mQ2
	The components of the quaternion z=(q0,v) with v=(q1,q2,q3).
REAL	mQ3
	The components of the quaternion z=(q0,v) with v=(q1,q2,q3).
bool	mIsUniQuaternion

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Detailed Description

A quaternion class, used to represent the orientation of the molecule.

It may or may not be a unit quaternion.

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Constructor & Destructor Documentation

ObjCryst::Quaternion::Quaternion (   )

Default constructor, yields q=(1,0,0,0).

ObjCryst::Quaternion::Quaternion (  const REAL  q0, const REAL  q1, const REAL  q2, const REAL  q3, bool  unit = true )

Creates a unit quaternion from its components (normalized automatically).

ObjCryst::Quaternion::~Quaternion (   )

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Member Function Documentation

Quaternion ObjCryst::Quaternion::GetConjugate (   )  const

Get the conjugate of this quaternion (== the inverse if unit quaternion).

REAL ObjCryst::Quaternion::GetNorm (   )  const

void ObjCryst::Quaternion::Normalize (   )

Re-normalize the quaternion to unity. This should not be useful, except on individual component input, or after long calculations. And even if wrong, the rotation is independent of the norm of the quaternion.

Quaternion ObjCryst::Quaternion::operator * (  const Quaternion &  q  )  const

Quaternion multiplication.

void ObjCryst::Quaternion::operator *= (  const Quaternion &  q  )

REAL& ObjCryst::Quaternion::Q0 (   )

const REAL& ObjCryst::Quaternion::Q0 (   )  const

REAL& ObjCryst::Quaternion::Q1 (   )

const REAL& ObjCryst::Quaternion::Q1 (   )  const

REAL& ObjCryst::Quaternion::Q2 (   )

const REAL& ObjCryst::Quaternion::Q2 (   )  const

REAL& ObjCryst::Quaternion::Q3 (   )

const REAL& ObjCryst::Quaternion::Q3 (   )  const

void ObjCryst::Quaternion::RotateVector (  REAL &  v1, REAL &  v2, REAL &  v3 )  const

Rotate vector v=(v1,v2,v3). The rotated components are directly written.

Quaternion ObjCryst::Quaternion::RotationQuaternion (  const REAL  ang, const REAL  v1, const REAL  v2, const REAL  v3 )  [static]

Create a rotation quaternion around a given vector for a given angle.

void ObjCryst::Quaternion::XMLInput (  istream &  is, const XMLCrystTag &  tag )

void ObjCryst::Quaternion::XMLOutput (  ostream &  os, int  indent = 0 )  const

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Member Data Documentation

bool ObjCryst::Quaternion::mIsUniQuaternion [private]

REAL ObjCryst::Quaternion::mQ0 [private]

The components of the quaternion z=(q0,v) with v=(q1,q2,q3).

REAL ObjCryst::Quaternion::mQ1 [private]

The components of the quaternion z=(q0,v) with v=(q1,q2,q3).

REAL ObjCryst::Quaternion::mQ2 [private]

The components of the quaternion z=(q0,v) with v=(q1,q2,q3).

REAL ObjCryst::Quaternion::mQ3 [private]

The components of the quaternion z=(q0,v) with v=(q1,q2,q3).

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The documentation for this class was generated from the following file:

• Molecule.h

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