magpie.attributes.generators.composition

Class GCLPAttributeGenerator

java.lang.Object

magpie.attributes.generators.BaseAttributeGenerator

magpie.attributes.generators.composition.GCLPAttributeGenerator

All Implemented Interfaces:

java.io.Serializable, Commandable, Options

public class GCLPAttributeGenerator
extends BaseAttributeGenerator

Computes attributes based on the T=0K ground state. Only works on extensions of CompositionDataset.

Attributes

• Formation energy
• Number of phases in equilibrium
• Distance from closest composition (i.e., ||x_i - x_i,f||₂ for each component i for phase f)
• Average distance from all neighbors
• Quasi-entropy (sum x_i * ln(x_i), where x_i is fraction of phase)

Usage: $<phases> [-noCount]
phases: Phases to consider when computing ground states
noCount: Do not use attributes that depend on number of components. Certain values of the number of phases in equilibrium and "quasi-entropy" are only accessible to systems with larger number of elements. Useful if you do not want to consider the number of components in an alloy as a predictive variable.

See Also:

Serialized Form

Constructor Summary

Constructors

Constructor and Description
GCLPAttributeGenerator()

Method Summary

Modifier and Type	Method and Description
void	addAttributes(Dataset data) Generate new attributes for a dataset.
java.lang.String	printDescription(boolean htmlFormat) Print out description of attributes.
java.lang.String	printUsage() Print out required format for options.
void	setCountPhases(boolean countPhases) Set whether to count number of phases at equilibrium.
void	setOptions(java.util.List<java.lang.Object> Options) Set any options for this object.
void	setPhases(CompositionDataset phases) Define phases used when computing ground states

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

GCLPAttributeGenerator

public GCLPAttributeGenerator()

Method Detail

setOptions

public void setOptions(java.util.List<java.lang.Object> Options)
                throws java.lang.Exception

Description copied from interface: Options

Set any options for this object. If parsing the options fails, return an Exception with the usage as its message.

Parameters:

Options - Array of options as Objects - can be null

Throws:

java.lang.Exception - if problem with inputs

printUsage

public java.lang.String printUsage()

Description copied from interface: Options

Print out required format for options. For consistency, should start with "Usage: ".

Returns:

Usage for this function

setPhases

public void setPhases(CompositionDataset phases)

Define phases used when computing ground states

Parameters:

phases - Phases to consider

setCountPhases

public void setCountPhases(boolean countPhases)

Set whether to count number of phases at equilibrium. In some cases, you may want to exclude this as an attribute because it is tied to the number of components in the compound.

Parameters:

countPhases - Desired setting

addAttributes

public void addAttributes(Dataset data)

Description copied from class: BaseAttributeGenerator

Generate new attributes for a dataset. This operation must both add the new attribute names to the dataset and new values to each entry.

Specified by:

addAttributes in class BaseAttributeGenerator

Parameters:

data - Dataset to be added to

See Also:

Dataset.addAttribute(java.lang.String, double[])

printDescription

public java.lang.String printDescription(boolean htmlFormat)

Description copied from class: BaseAttributeGenerator

Print out description of attributes.

Implementation Notes

Format should look like

[Full Name of generator]: (Number of attributes) Text description of what these attributes are

For HTML format, omit the ":".

Specified by:

printDescription in class BaseAttributeGenerator

Parameters:

htmlFormat - Whether to print in HTML format

Returns:

Description of the attributes