ObjCryst::ZAtom Class Reference

Class for individual atoms in a ZScatterer Object. More...

Collaboration diagram for ObjCryst::ZAtom:

[legend]List of all members.

Public Member Functions
	ZAtom (ZScatterer &scatt, const ScatteringPower *pow, const long atomBond=0, const REAL bondLength=1, const long atomAngle=0, const REAL bondAngle=M_PI, const long atomDihedral=0, const REAL dihedralAngle=M_PI, const REAL popu=1., const string &name="")
	~ZAtom ()
const string &	GetClassName () const
const string &	GetName () const
void	SetName (const string &)
const ZScatterer &	GetZScatterer () const
	Get the ZScatterer associated to this ZAtom.
ZScatterer &	GetZScatterer ()
	Get the ZScatterer associated to this ZAtom.
long	GetZBondAtom () const
	Index of the 1st atom used to define the atom in the Z-Matrix (the one from which the bondlength is calculated).
long	GetZAngleAtom () const
	Index of the 2nd atom used to define the atom in the Z-Matrix (the one from which the angle is calculated).
long	GetZDihedralAngleAtom () const
	Index of the 3rd atom used to define the atom in the Z-Matrix (the one from which the dihedral angle is calculated).
const REAL &	GetZBondLength () const
	Const access to bondlength parameter.
const REAL &	GetZAngle () const
	Const access to the angle parameter.
const REAL &	GetZDihedralAngle () const
	Const access to the dihedral angle parameter.
const REAL &	GetOccupancy () const
	Const access to the ocupancy parameter.
const ScatteringPower *	GetScatteringPower () const
	ScatteringPower for this atom.
void	SetZBondLength (const REAL)
	Access to bondlength parameter.
void	SetZAngle (const REAL)
	Access to the angle parameter.
void	SetZDihedralAngle (const REAL)
	Access to the dihedral angle parameter.
void	SetOccupancy (const REAL)
	Access to the dihedral angle parameter.
void	SetScatteringPower (const ScatteringPower *)
	Set the ScatteringPower.
void	XMLOutput (ostream &os, int indent=0) const
void	XMLInput (istream &is, const XMLCrystTag &tag)
Private Attributes
const ScatteringPower *	mpScattPow
	The ScatteringPower corresponding to this atom.
long	mAtomBond
	The index (in the ZScatterer) of the atoms which are used to define the position of this atom.
long	mAtomAngle
	The index (in the ZScatterer) of the atoms which are used to define the position of this atom.
long	mAtomDihed
	The index (in the ZScatterer) of the atoms which are used to define the position of this atom.
REAL	mBondLength
	Bond length, angle and dihedral angle.
REAL	mAngle
	Bond length, angle and dihedral angle.
REAL	mDihed
	Bond length, angle and dihedral angle.
REAL	mOccupancy
	Bond length, angle and dihedral angle.
string	mName
	Name for this atom.
ZScatterer *	mpScatt
	the ZScatterer in which this atom is included.
Friends
class	ZScatterer

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Detailed Description

Class for individual atoms in a ZScatterer Object.

This class is purely internal to ZScatterer, so should not be used for any other purpose... ####################################################################

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Constructor & Destructor Documentation

ObjCryst::ZAtom::ZAtom (  ZScatterer &  scatt, const ScatteringPower *  pow, const long  atomBond = 0, const REAL  bondLength = 1, const long  atomAngle = 0, const REAL  bondAngle = M_PI, const long  atomDihedral = 0, const REAL  dihedralAngle = M_PI, const REAL  popu = 1., const string &  name = "" )

ObjCryst::ZAtom::~ZAtom (   )

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Member Function Documentation

const string& ObjCryst::ZAtom::GetClassName (   )  const

const string& ObjCryst::ZAtom::GetName (   )  const

const REAL& ObjCryst::ZAtom::GetOccupancy (   )  const

Const access to the ocupancy parameter.

const ScatteringPower* ObjCryst::ZAtom::GetScatteringPower (   )  const

ScatteringPower for this atom.

const REAL& ObjCryst::ZAtom::GetZAngle (   )  const

Const access to the angle parameter.

long ObjCryst::ZAtom::GetZAngleAtom (   )  const

Index of the 2nd atom used to define the atom in the Z-Matrix (the one from which the angle is calculated).

long ObjCryst::ZAtom::GetZBondAtom (   )  const

Index of the 1st atom used to define the atom in the Z-Matrix (the one from which the bondlength is calculated).

const REAL& ObjCryst::ZAtom::GetZBondLength (   )  const

Const access to bondlength parameter.

const REAL& ObjCryst::ZAtom::GetZDihedralAngle (   )  const

Const access to the dihedral angle parameter.

long ObjCryst::ZAtom::GetZDihedralAngleAtom (   )  const

Index of the 3rd atom used to define the atom in the Z-Matrix (the one from which the dihedral angle is calculated).

ZScatterer& ObjCryst::ZAtom::GetZScatterer (   )

Get the ZScatterer associated to this ZAtom.

const ZScatterer& ObjCryst::ZAtom::GetZScatterer (   )  const

Get the ZScatterer associated to this ZAtom.

void ObjCryst::ZAtom::SetName (  const string &   )

void ObjCryst::ZAtom::SetOccupancy (  const  REAL  )

Access to the dihedral angle parameter.

void ObjCryst::ZAtom::SetScatteringPower (  const ScatteringPower *   )

Set the ScatteringPower.

void ObjCryst::ZAtom::SetZAngle (  const  REAL  )

Access to the angle parameter.

void ObjCryst::ZAtom::SetZBondLength (  const  REAL  )

Access to bondlength parameter.

void ObjCryst::ZAtom::SetZDihedralAngle (  const  REAL  )

Access to the dihedral angle parameter.

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

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

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Friends And Related Function Documentation

friend class ZScatterer [friend]

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Member Data Documentation

REAL ObjCryst::ZAtom::mAngle [private]

Bond length, angle and dihedral angle.

long ObjCryst::ZAtom::mAtomAngle [private]

The index (in the ZScatterer) of the atoms which are used to define the position of this atom.

long ObjCryst::ZAtom::mAtomBond [private]

The index (in the ZScatterer) of the atoms which are used to define the position of this atom.

long ObjCryst::ZAtom::mAtomDihed [private]

The index (in the ZScatterer) of the atoms which are used to define the position of this atom.

REAL ObjCryst::ZAtom::mBondLength [private]

Bond length, angle and dihedral angle.

REAL ObjCryst::ZAtom::mDihed [private]

Bond length, angle and dihedral angle.

string ObjCryst::ZAtom::mName [private]

Name for this atom.

REAL ObjCryst::ZAtom::mOccupancy [private]

Bond length, angle and dihedral angle.

ZScatterer* ObjCryst::ZAtom::mpScatt [private]

the ZScatterer in which this atom is included.

const ScatteringPower* ObjCryst::ZAtom::mpScattPow [private]

The ScatteringPower corresponding to this atom.

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

• ZScatterer.h

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