Package ffx.algorithms.thermodynamics
Class OrthogonalSpaceTempering.OptimizationParameters
java.lang.Object
ffx.algorithms.thermodynamics.OrthogonalSpaceTempering.OptimizationParameters
- Enclosing class:
OrthogonalSpaceTempering
Parameters for running local optimizations during OST sampling.
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Method Summary
Modifier and TypeMethodDescriptiondouble[]
getOptimumCoordinates.double
getOptimumEnergy.void
optimize
(double e, double[] x, double[] gradient) Run a local optimization.void
setOptimization
(boolean doOptimization, MolecularAssembly molecularAssembly) setOptimization.
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Method Details
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getOptimumCoordinates
public double[] getOptimumCoordinates()getOptimumCoordinates.- Returns:
- an array of
invalid reference
double
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getOptimumEnergy
public double getOptimumEnergy()getOptimumEnergy.- Returns:
- a double.
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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.
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setOptimization
setOptimization.- Parameters:
doOptimization
- a boolean.molecularAssembly
- aMolecularAssembly
object.
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