Package etomica.potential

Class PotentialCalculationEnergySumBigDecimal

java.lang.Object

etomica.potential.PotentialCalculationEnergySum

etomica.potential.PotentialCalculationEnergySumBigDecimal

All Implemented Interfaces:

PotentialCalculation, PotentialCalculationMolecular

public class PotentialCalculationEnergySumBigDecimal
extends PotentialCalculationEnergySum

Mimics original PotentialEnergySum calculation, but uses a BigDecimal representation for the sum. This can eliminate numerical roundoff error caused by summing over molecule pairs.

See Also:

Serialized Form

Field Summary

Fields

Modifier and Type	Field	Description
protected java.math.MathContext	mc
protected int	precision
protected java.math.BigDecimal	sum

Fields inherited from class etomica.potential.PotentialCalculationEnergySum

debug

Constructor Summary

Constructors

Constructor	Description
PotentialCalculationEnergySumBigDecimal(int precision)

Method Summary

Modifier and Type	Method	Description
void	doCalculation(IAtomList atoms, IPotentialAtomic potential)	Adds to the energy sum the energy values obtained from application of the given potential to the atoms produced by the given iterator.
void	doCalculation(IMoleculeList atoms, IPotentialMolecular potential)	Adds to the energy sum the energy values obtained from application of the given potential to the atoms produced by the given iterator.
int	getPrecision()
double	getSum()	Returns the current value of the energy sum.
void	setPrecision(int newPrecision)
void	zeroSum()	Sets the energy sum to zero, typically to begin a new energy-sum calculation.

Methods inherited from class java.lang.Object

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

Field Detail

sum

protected java.math.BigDecimal sum

precision

protected int precision

mc

protected java.math.MathContext mc

Constructor Detail

PotentialCalculationEnergySumBigDecimal

public PotentialCalculationEnergySumBigDecimal(int precision)

Method Detail

doCalculation

public void doCalculation(IAtomList atoms,
                          IPotentialAtomic potential)

Adds to the energy sum the energy values obtained from application of the given potential to the atoms produced by the given iterator. Iterator is reset by method before beginning calculation.

Specified by:

doCalculation in interface PotentialCalculation

Overrides:

doCalculation in class PotentialCalculationEnergySum

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(IMoleculeList atoms,
                          IPotentialMolecular potential)

Adds to the energy sum the energy values obtained from application of the given potential to the atoms produced by the given iterator. Iterator is reset by method before beginning calculation.

Specified by:

doCalculation in interface PotentialCalculationMolecular

Overrides:

doCalculation in class PotentialCalculationEnergySum

Parameters:

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

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

zeroSum

public void zeroSum()

Sets the energy sum to zero, typically to begin a new energy-sum calculation.

Overrides:

zeroSum in class PotentialCalculationEnergySum

getSum

public double getSum()

Returns the current value of the energy sum.

Overrides:

getSum in class PotentialCalculationEnergySum

getPrecision

public int getPrecision()

setPrecision

public void setPrecision(int newPrecision)