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ObjCryst::MolBond Class Reference

Bond between two atoms, also a restraint on the associated bond length. More...

Inheritance diagram for ObjCryst::MolBond:

ObjCryst::Restraint List of all members.

Public Methods

 MolBond (const MolAtom &atom1, const MolAtom &atom2, const REAL length, const REAL sigma, const REAL delta, Molecule &parent, const REAL bondOrder=1.)
 Constructor.

virtual ~MolBond ()
 Destructor.

string GetName () const
 Name of the bond, e.g. "C3-O4".

virtual REAL GetLogLikelihood () const
 Get -ln(likelihood) for this restraint.


Private Attributes

MoleculempMol
 Parent Molecule.


Detailed Description

Bond between two atoms, also a restraint on the associated bond length.


Constructor & Destructor Documentation

ObjCryst::MolBond::MolBond const MolAtom   atom1,
const MolAtom   atom2,
const REAL    length,
const REAL    sigma,
const REAL    delta,
Molecule   parent,
const REAL    bondOrder = 1.
 

Constructor.

Both atoms of the bond are told of the creation of the bond, so that they can keep a list of bonds they are involved in.

Parameters:
atom1, atom2:  the atoms of the bond
length:  the expected bond length
sigma,delta:  depending on the calculated length, the log(likelihood) is equal to:
  • within :
  • if :
  • if :

virtual ObjCryst::MolBond::~MolBond   [virtual]
 

Destructor.

Notifies the atoms that the bond has disappeared.


The documentation for this class was generated from the following file:
Generated on Fri Apr 30 08:01:10 2004 for ObjCryst++ by doxygen1.2.18