Package ffx.algorithms.thermodynamics

Class OrthogonalSpaceTempering.OptimizationParameters

java.lang.Object

ffx.algorithms.thermodynamics.OrthogonalSpaceTempering.OptimizationParameters

Enclosing class:

OrthogonalSpaceTempering

public class OrthogonalSpaceTempering.OptimizationParameters
extends Object

Parameters for running local optimizations during OST sampling.

Method Summary

Modifier and Type	Method	Description
double[]	getOptimumCoordinates()	The coordinates of the lowest energy structure found during optimization.
double	getOptimumEnergy()	getOptimumEnergy.
void	optimize(double e, double[] x, double[] gradient)	Run a local optimization.
void	setOptimization(boolean doOptimization, MolecularAssembly molecularAssembly)	setOptimization.

Methods inherited from class java.lang.Object

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

Method Details

getOptimumCoordinates

public double[] getOptimumCoordinates()

The coordinates of the lowest energy structure found during optimization.

Returns:

the coordinates of the lowest energy structure found during optimization.

getOptimumEnergy

public double getOptimumEnergy()

getOptimumEnergy.

Returns:

a double.

optimize

public void optimize(double e,
 double[] x,
 @Nullable
 double[] gradient)

Run a local optimization.

Parameters:

e - Current energy.

x - Current atomic coordinates.

gradient - Work array for collecting the gradient.

setOptimization

public void setOptimization(boolean doOptimization,
 MolecularAssembly molecularAssembly)

setOptimization.

Parameters:

doOptimization - a boolean.

molecularAssembly - a MolecularAssembly object.