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ObjCryst::ZAtom Class Reference

Class for individual atoms in a ZScatterer Object. This class is purely internal to ZScatterer, so should not be used for any other purpose... More...

#include <ZScatterer.h>

List of all members.

Public Methods

 ZAtom (ZScatterer &scatt, const ScatteringPower *pow, const long atomBond=0, const double bondLength=1, const long atomAngle=0, const double bondAngle=M_PI, const long atomDihedral=0, const double dihedralAngle=M_PI, const double popu=1., const string &name="")
 ~ZAtom ()
const string & GetClassName () const
const string & GetName () const
void SetName (const string &)
const ZScattererGetZScatterer () const
 Get the ZScatterer associated to this ZAtom.

ZScattererGetZScatterer ()
 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).

double GetZBondLength () const
 Const access to bondlength parameter.

double GetZAngle () const
 Const access to the angle parameter.

double GetZDihedralAngle () const
 Const access to the dihedral angle parameter.

double GetOccupancy () const
 Const access to the ocupancy parameter.

const ScatteringPowerGetScatteringPower () const
 ScatteringPower for this atom.

void SetZBondLength (const double)
 Access to bondlength parameter.

void SetZAngle (const double)
 Access to the angle parameter.

void SetZDihedralAngle (const double)
 Access to the dihedral angle parameter.

void SetOccupancy (const double)
 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 ScatteringPowermpScattPow
 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.

double mBondLength
 Bond length, angle and dihedral angle.

double mAngle
 Bond length, angle and dihedral angle.

double mDihed
 Bond length, angle and dihedral angle.

double mOccupancy
 Bond length, angle and dihedral angle.

string mName
 Name for this atom.

ZScatterermpScatt
 the ZScatterer in which this atom is included.


Friends

class ZScatterer


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...


The documentation for this class was generated from the following file:
Generated on Wed Nov 14 19:48:39 2001 for ObjCryst++ by doxygen1.2.11.1 written by Dimitri van Heesch, © 1997-2001