Package etomica.models.nitrogen

Class MeterRotPerturbMolecule

java.lang.Object

etomica.data.DataSourceScalar

etomica.models.nitrogen.MeterRotPerturbMolecule

All Implemented Interfaces:

IDataSource

public class MeterRotPerturbMolecule
extends DataSourceScalar

Meter that returns a Boltzmann factor difference between 2 systems: system 1 and 0 1: (Target System) sampled with an angle constraint, e.g. one degree angle 0: (Reference System) with no rotational d.o.f.

Field Summary

Fields

Modifier and Type	Field	Description
protected double	latticeEnergy
protected MeterPotentialEnergy	meterPotentialMeasured
protected MeterPotentialEnergyFromIntegrator	meterPotentialSampled
protected CoordinateDefinitionNitrogen	primaryCoordDef
protected Box	secondaryBox
protected CoordinateDefinitionNitrogen	secondaryCoordDef

Fields inherited from class etomica.data.DataSourceScalar

data, dataInfo, tag

Constructor Summary

Constructors

Constructor	Description
MeterRotPerturbMolecule(IntegratorMC integrator, PotentialMaster potentialMaster, ISpecies species, Space space, Simulation sim, CoordinateDefinitionNitrogen coordinateDef)

Method Summary

Modifier and Type	Method	Description
double	getDataAsScalar()	Returns a single scalar value as the measurement for the given box.
void	setLatticeEnergy(double latticeEnergy)

Methods inherited from class etomica.data.DataSourceScalar

getData, getDataDouble, getDataInfo, getTag

Methods inherited from class java.lang.Object

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

Field Detail

meterPotentialMeasured

protected final MeterPotentialEnergy meterPotentialMeasured

meterPotentialSampled

protected final MeterPotentialEnergyFromIntegrator meterPotentialSampled

secondaryBox

protected final Box secondaryBox

latticeEnergy

protected double latticeEnergy

primaryCoordDef

protected CoordinateDefinitionNitrogen primaryCoordDef

secondaryCoordDef

protected CoordinateDefinitionNitrogen secondaryCoordDef

Constructor Detail

MeterRotPerturbMolecule

public MeterRotPerturbMolecule(IntegratorMC integrator,
                               PotentialMaster potentialMaster,
                               ISpecies species,
                               Space space,
                               Simulation sim,
                               CoordinateDefinitionNitrogen coordinateDef)

Method Detail

getDataAsScalar

public double getDataAsScalar()

Description copied from class: DataSourceScalar

Returns a single scalar value as the measurement for the given box. Subclasses define this method to specify the measurement they make.

Specified by:

getDataAsScalar in class DataSourceScalar

setLatticeEnergy

public void setLatticeEnergy(double latticeEnergy)