Package ffx.crystal

Interface CrystalPotential

All Superinterfaces:

OptimizationInterface, Potential

All Known Implementing Classes:

Barostat, DualTopologyEnergy, ForceFieldEnergy, OpenMMEnergy, OrthogonalSpaceTempering, QuadTopologyEnergy, RealSpaceEnergy, RefinementEnergy, XRayEnergy

public interface CrystalPotential
extends Potential

The CrystalPotential interface extends Potential to provide methods that change the periodic boundary conditions and symmetry via a Crystal instance.

Since:

1.0

Author:

Michael J. Schnieders

Nested Class Summary

Nested classes/interfaces inherited from interface ffx.numerics.Potential

Potential.STATE, Potential.VARIABLE_TYPE

Method Summary

Modifier and Type	Method	Description
Crystal	getCrystal()	Get the Crystal instance that specifies the periodic boundary conditions and symmetry.
void	setCrystal(Crystal crystal)	Set the Crystal instance that specifies the periodic boundary conditions and symmetry.

Methods inherited from interface ffx.numerics.OptimizationInterface

destroy, energy, energy, energyAndGradient, energyAndGradient, getCoordinates, getNumberOfVariables, getScaling, getTotalEnergy, getUnderlyingPotentials, scaleCoordinates, scaleCoordinatesAndGradient, setScaling, unscaleCoordinates

Methods inherited from interface ffx.numerics.Potential

getAcceleration, getConstraints, getEnergyTermState, getMass, getPreviousAcceleration, getVariableTypes, getVelocity, setAcceleration, setEnergyTermState, setPreviousAcceleration, setVelocity, writeAdditionalRestartInfo

Method Details

getCrystal

Crystal getCrystal()

Get the Crystal instance that specifies the periodic boundary conditions and symmetry.

Returns:

a Crystal instance.

setCrystal

void setCrystal(Crystal crystal)

Set the Crystal instance that specifies the periodic boundary conditions and symmetry.

Parameters:

crystal - a Crystal instance.