Package etomica.models.water

Class OrientationCalcWater4P

java.lang.Object

etomica.models.water.ConformationWaterTIP4P

etomica.models.water.OrientationCalcWater4P

All Implemented Interfaces:

IConformation, OrientationCalc, OrientationCalcQuaternion, java.io.Serializable

public class OrientationCalcWater4P
extends ConformationWaterTIP4P
implements OrientationCalc, OrientationCalcQuaternion, java.io.Serializable

See Also:

Serialized Form

Field Summary

Fields

Modifier and Type	Field	Description
protected MoleculePositionCOM	atomPositionCOM
protected Vector	com0
protected boolean	initialized
protected RotationTensor	previousTensor
protected RotationTensor3D	rotationTensor
protected RotationTensor	workTensor
protected Vector	xWork
protected Vector	yWork
protected Vector	zWork

Fields inherited from class etomica.models.water.ConformationWaterTIP4P

angleHOH, bondLengthOH, Echarge, rOM, space

Constructor Summary

Constructors

Constructor	Description
OrientationCalcWater4P(Space space)

Method Summary

Modifier and Type	Method	Description
void	calcOrientation(IMolecule molecule, double[] quat)
void	calcOrientation(IMolecule molecule, IOrientationFull3D orientation)	Calculates the orientation of the given molecule and stores that in the given orientation.
protected static void	doTransform(IMolecule molecule, Vector r0, RotationTensor rotationTensor)
void	initializePositions(IAtomList childList)	Defined by subclass to assign coordinates to the atoms in the given list.
void	setOrientation(IMolecule molecule, double[] quaternions)
void	setOrientation(IMolecule molecule, IOrientationFull3D orientation)	Sets the orientation of the given molecule to be equal to the given orientation.

Methods inherited from class java.lang.Object

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

Field Detail

xWork

protected final Vector xWork

yWork

protected final Vector yWork

zWork

protected final Vector zWork

com0

protected final Vector com0

rotationTensor

protected final RotationTensor3D rotationTensor

atomPositionCOM

protected final MoleculePositionCOM atomPositionCOM

initialized

protected boolean initialized

previousTensor

protected final RotationTensor previousTensor

workTensor

protected final RotationTensor workTensor

Constructor Detail

OrientationCalcWater4P

public OrientationCalcWater4P(Space space)

Method Detail

calcOrientation

public void calcOrientation(IMolecule molecule,
                            double[] quat)

Specified by:

calcOrientation in interface OrientationCalcQuaternion

setOrientation

public void setOrientation(IMolecule molecule,
                           double[] quaternions)

Specified by:

setOrientation in interface OrientationCalcQuaternion

initializePositions

public void initializePositions(IAtomList childList)

Description copied from interface: IConformation

Defined by subclass to assign coordinates to the atoms in the given list.

Specified by:

initializePositions in interface IConformation

Overrides:

initializePositions in class ConformationWaterTIP4P

doTransform

protected static void doTransform(IMolecule molecule,
                                  Vector r0,
                                  RotationTensor rotationTensor)

calcOrientation

public void calcOrientation(IMolecule molecule,
                            IOrientationFull3D orientation)

Description copied from interface: OrientationCalc

Calculates the orientation of the given molecule and stores that in the given orientation.

Specified by:

calcOrientation in interface OrientationCalc

setOrientation

public void setOrientation(IMolecule molecule,
                           IOrientationFull3D orientation)

Description copied from interface: OrientationCalc

Sets the orientation of the given molecule to be equal to the given orientation. This typically involves changing the position of the atoms without changing the molecules position.

Specified by:

setOrientation in interface OrientationCalc