Package etomica.molecule

Class MoleculePositionGeometricCenterPBC

java.lang.Object

etomica.molecule.MoleculePositionGeometricCenterPBC

All Implemented Interfaces:

IMoleculePositionDefinition, java.io.Serializable

public class MoleculePositionGeometricCenterPBC
extends java.lang.Object
implements IMoleculePositionDefinition, java.io.Serializable

Calculates the geometric center over a set of atoms. The position of the atom or child atoms are accumulated and used to compute their center (unweighted by mass). Calculated center is obtained via the getPosition method. This implementation handles molecules that span the periodic boundaries. The returned position will always be within the boundary.

See Also:

Serialized Form

Field Summary

Fields

Modifier and Type	Field	Description
protected Boundary	boundary
protected Vector	center
protected Vector	dr

Constructor Summary

Constructors

Constructor	Description
MoleculePositionGeometricCenterPBC(Space space, Boundary boundary)

Method Summary

Modifier and Type	Method	Description
Vector	position(IMolecule molecule)	Returns the defined position for the given molecule.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Detail

center

protected final Vector center

dr

protected final Vector dr

boundary

protected final Boundary boundary

Constructor Detail

MoleculePositionGeometricCenterPBC

public MoleculePositionGeometricCenterPBC(Space space,
                                          Boundary boundary)

Method Detail

position

public Vector position(IMolecule molecule)

Description copied from interface: IMoleculePositionDefinition

Returns the defined position for the given molecule.

Specified by:

position in interface IMoleculePositionDefinition

Parameters:

molecule - a group of atoms for which to define a position