Package _global.tri.oxidationstates.structure

Class LatticeOptimizer

java.lang.Object

_global.tri.oxidationstates.structure.LatticeOptimizer

All Implemented Interfaces:

matsci.engine.IContinuousFunctionState

public class LatticeOptimizer
extends Object
implements matsci.engine.IContinuousFunctionState

This class is used to find an "average" lattice given a set of target lattices. The average lattice is found by minimizing the mean squared skew factor between the target lattices and the other lattices, where the skew factor is defined in the GeneralStructureMapper. The parameters are the coordinate of the lattice vectors.

Constructor Summary

Constructors

Constructor	Description
LatticeOptimizer(matsci.structure.BravaisLattice initialLattice, matsci.structure.BravaisLattice[] targetLattices)	Initialize the lattice optimizer for a search starting from the initialLattice.

Method Summary

Modifier and Type	Method	Description
double[]	getGradient(double[] template)
matsci.structure.BravaisLattice	getLattice()	Returns the optimized lattice
double[]	getUnboundedParameters(double[] template)
double	getValue()
int	numParameters()
matsci.engine.IContinuousFunctionState	setUnboundedParameters(double[] parameters)

Methods inherited from class java.lang.Object

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

Constructor Details

LatticeOptimizer

public LatticeOptimizer(matsci.structure.BravaisLattice initialLattice,
 matsci.structure.BravaisLattice[] targetLattices)

Initialize the lattice optimizer for a search starting from the initialLattice. The optimizer will try to find the lattice closest to the target lattices.

Parameters:

initialLattice - The lattice from which we should start the search.

targetLattices - We are trying to find the lattice that is the best representation of these lattices.

Method Details

numParameters

public int numParameters()

Specified by:

numParameters in interface matsci.engine.IContinuousFunctionState

getUnboundedParameters

public double[] getUnboundedParameters(double[] template)

Specified by:

getUnboundedParameters in interface matsci.engine.IContinuousFunctionState

getGradient

public double[] getGradient(double[] template)

Specified by:

getGradient in interface matsci.engine.IContinuousFunctionState

setUnboundedParameters

public matsci.engine.IContinuousFunctionState setUnboundedParameters(double[] parameters)

Specified by:

setUnboundedParameters in interface matsci.engine.IContinuousFunctionState

getValue

public double getValue()

Specified by:

getValue in interface matsci.engine.IContinuousFunctionState

getLattice

public matsci.structure.BravaisLattice getLattice()

Returns the optimized lattice

Returns:

the optimized lattice