Package etomica.potential

Class PotentialCalculationTorqueSum

java.lang.Object

etomica.potential.PotentialCalculationTorqueSum

All Implemented Interfaces:

PotentialCalculation, PotentialCalculationMolecular

Direct Known Subclasses:

PotentialCalculationTorqueSumWallForce

public class PotentialCalculationTorqueSum
extends java.lang.Object
implements PotentialCalculationMolecular

Sums the force and torque on each iterated atom or molecule and adds it to the agent associated with the atom.

Field Summary

Fields

Modifier and Type	Field	Description
protected AtomLeafAgentManager<?>	leafAgentManager
protected MoleculeAgentManager<?>	moleculeAgentManager

Constructor Summary

Constructors

Constructor	Description
PotentialCalculationTorqueSum()

Method Summary

Modifier and Type	Method	Description
void	doCalculation(IAtomList atoms, IPotentialAtomic potential)	Adds forces and torques due to given potential acting on the atoms produced by the iterator.
void	doCalculation(IMoleculeList atoms, IPotentialMolecular potential)	Adds forces and torques due to given potential acting on the atoms produced by the iterator.
void	reset()	Re-zeros the force vectors.
void	setAgentManager(AtomLeafAgentManager<?> agentManager)
void	setMoleculeAgentManager(MoleculeAgentManager newMoleculeAgentManager)

Methods inherited from class java.lang.Object

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

Field Detail

leafAgentManager

protected AtomLeafAgentManager<?> leafAgentManager

moleculeAgentManager

protected MoleculeAgentManager<?> moleculeAgentManager

Constructor Detail

PotentialCalculationTorqueSum

public PotentialCalculationTorqueSum()

Method Detail

setAgentManager

public void setAgentManager(AtomLeafAgentManager<?> agentManager)

setMoleculeAgentManager

public void setMoleculeAgentManager(MoleculeAgentManager newMoleculeAgentManager)

reset

public void reset()

Re-zeros the force vectors.

doCalculation

public void doCalculation(IMoleculeList atoms,
                          IPotentialMolecular potential)

Adds forces and torques due to given potential acting on the atoms produced by the iterator. Implemented for 1-, 2- and N-body potentials.

Specified by:

doCalculation in interface PotentialCalculationMolecular

Parameters:

atoms - IAtomSet the atom sets for which the calculation is performed.

potential - The potential used to apply the action defined by this class.

doCalculation

public void doCalculation(IAtomList atoms,
                          IPotentialAtomic potential)

Adds forces and torques due to given potential acting on the atoms produced by the iterator. Implemented for 1-, 2- and N-body potentials.

Specified by:

doCalculation in interface PotentialCalculation

Parameters:

atoms - IAtomSet the atom sets for which the calculation is performed.

potential - The potential used to apply the action defined by this class.