Package ffx.crystal
Interface CrystalPotential
- All Superinterfaces:
OptimizationInterface
,Potential
- All Known Implementing Classes:
Barostat
,DualTopologyEnergy
,ForceFieldEnergy
,OpenMMEnergy
,OrthogonalSpaceTempering
,QuadTopologyEnergy
,RealSpaceEnergy
,RefinementEnergy
,XRayEnergy
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
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() -
setCrystal
-