magpie.attributes.generators.crystal

Class LocalPropertyVarianceAttributeGenerator

java.lang.Object

magpie.attributes.generators.BaseAttributeGenerator

magpie.attributes.generators.crystal.LocalPropertyDifferenceAttributeGenerator

magpie.attributes.generators.crystal.LocalPropertyVarianceAttributeGenerator

All Implemented Interfaces:

java.io.Serializable, Commandable, Options

public class LocalPropertyVarianceAttributeGenerator
extends LocalPropertyDifferenceAttributeGenerator

Compute attributes based on the local variance in elemental properties around each atom.

Variance in property is computed by first finding the face-weighted mean property of

See Also:

LocalPropertyDifferenceAttributeGenerator, Serialized Form

Field Summary

Fields inherited from class magpie.attributes.generators.crystal.LocalPropertyDifferenceAttributeGenerator

AttrDescription, AttrName

Constructor Summary

Constructors

Constructor and Description
LocalPropertyVarianceAttributeGenerator()
LocalPropertyVarianceAttributeGenerator(int... shells)

Method Summary

Modifier and Type	Method and Description
protected double[]	getAtomProperties(vassal.analysis.VoronoiCellBasedAnalysis voro, org.apache.commons.lang3.tuple.Pair<int[][],double[][]> faceInfo, double[] propValues) Provided the Voronoi tessellation and properties of each atom type, compute the properties of a certain neighbor cell for each atom.

Methods inherited from class magpie.attributes.generators.crystal.LocalPropertyDifferenceAttributeGenerator

addAttributes, addShell, addShells, clearShells, createNames, printDescription, printUsage, setOptions

Methods inherited from class magpie.attributes.generators.BaseAttributeGenerator

runCommand

Methods inherited from class java.lang.Object

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

Constructor Detail

LocalPropertyVarianceAttributeGenerator

public LocalPropertyVarianceAttributeGenerator()

LocalPropertyVarianceAttributeGenerator

public LocalPropertyVarianceAttributeGenerator(int... shells)

Method Detail

getAtomProperties

protected double[] getAtomProperties(vassal.analysis.VoronoiCellBasedAnalysis voro,
                                     org.apache.commons.lang3.tuple.Pair<int[][],double[][]> faceInfo,
                                     double[] propValues)

Description copied from class: LocalPropertyDifferenceAttributeGenerator

Provided the Voronoi tessellation and properties of each atom type, compute the properties of a certain neighbor cell for each atom.

For LocalPropertyDifferenceAttributeGenerator, this produces the local property difference for each atom.

Overrides:

getAtomProperties in class LocalPropertyDifferenceAttributeGenerator

Parameters:

voro - Voronoi tessellation

faceInfo - Areas and types on outside of each face for desired shell. Computed using VoronoiCellBasedAnalysis.getNeighborShellWeights(int)

propValues - Properties of each atom type

Returns:

Properties of each atom