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ObjCryst::MolAtom Class Reference

MolAtom : atom inside a Molecule. More...

List of all members.

Public Methods

 MolAtom (const REAL x, const REAL y, const REAL z, const ScatteringPower *pPow, const string &name, Molecule &parent)
 Constructor for a MolAtom.

virtual ~MolAtom ()
 Destructor.

bool IsDummy () const
 Returns true if this is a dummy atom, i.e.


Private Attributes

string mName
 Name for this atom.

REAL mX
 Cartesian oordinates in the Molecule reference frame.

REAL mY
 Cartesian oordinates in the Molecule reference frame.

REAL mZ
 Cartesian oordinates in the Molecule reference frame.

REAL mOccupancy
 Occupancy.

const ScatteringPowermpScattPow
 ScatteringPower.

MoleculempMol
 Parent Molecule.


Detailed Description

MolAtom : atom inside a Molecule.

This keeps coordinates, recorded in a cartesian frame (in Angstroem), the associated scattering power and it also keeps in a list of all bonds in which this atom is involved.

Note:
maybe it's not a great idea to keep a reference of bonds for this atom in here


Constructor & Destructor Documentation

virtual ObjCryst::MolAtom::~MolAtom   [virtual]
 

Destructor.

Tells the parent Molecule and all Bond that it is being destroyed.


Member Function Documentation

bool ObjCryst::MolAtom::IsDummy  
 

Returns true if this is a dummy atom, i.e.

without an associated scattering power.

Dummy atoms can be used to mark positions, or for restraints.


The documentation for this class was generated from the following file:
Generated on Wed Jun 25 23:26:15 2003 for ObjCryst++ by doxygen1.2.18