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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:

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
Molecule *	mpMol
	Parent Molecule.

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Detailed Description

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

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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.

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

• Molecule.h

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