magpie.data.utilities.filters

Class StabilityFilter

java.lang.Object

magpie.data.utilities.filters.BaseDatasetFilter

magpie.data.utilities.filters.StabilityFilter

All Implemented Interfaces:

java.io.Serializable, Options

public class StabilityFilter
extends BaseDatasetFilter

Filter based on computed stability. Assumes that the class variable is is the formation energy. Stability is defined as the difference between the formation energy for a compound and the minimum energy combination of phases at the composition of that phase. Negative "stability" means that the compound is more stable than those phases.

Labels entries with stability less than a threshold

Usage: $<hull data> <measured|predicted> <threshold>
hull data: Formation energy of compounds on the convex hull
measured|predicted: Whether to use measured or predicted class variable
threshold: Stability threshold above which compounds are eliminated.

See Also:

Serialized Form

Constructor Summary

Constructors

Constructor and Description
StabilityFilter()

Method Summary

Modifier and Type	Method and Description
boolean[]	label(Dataset D) Given a dataset, determine which entries passes the filter.
protected int	parallelMinimum() Minimum number of entries to label in parallel.
java.lang.String	printUsage() Print out required format for options.
void	setCompounds(CompositionDataset data) Define the data used to compute stability.
void	setOptions(java.util.List<java.lang.Object> Options) Set any options for this object.
void	setThreshold(double threshold) Set threshold at which compounds are declared "unstable".
void	setUsePredicted(boolean x) Set whether to use the measured or predicted class variable.
void	train(Dataset TrainingSet) Train a dataset splitter, if necessary

Methods inherited from class magpie.data.utilities.filters.BaseDatasetFilter

filter, parallelLabel, setExclude, toExclude

Methods inherited from class java.lang.Object

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

Constructor Detail

StabilityFilter

public StabilityFilter()

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

setCompounds

public void setCompounds(CompositionDataset data)

Define the data used to compute stability. This dataset must contain the energy of each compound as the measured class variable.

Parameters:

data - Data containing the energies of all known phases

setUsePredicted

public void setUsePredicted(boolean x)

Set whether to use the measured or predicted class variable.

Parameters:

x - Desired setting

setThreshold

public void setThreshold(double threshold)

Set threshold at which compounds are declared "unstable".

Parameters:

threshold - Desired threshold (default = 0)

parallelMinimum

protected int parallelMinimum()

Description copied from class: BaseDatasetFilter

Minimum number of entries to label in parallel.

Overrides:

parallelMinimum in class BaseDatasetFilter

Returns:

Implementer-specified minimum threshold

train

public void train(Dataset TrainingSet)

Description copied from class: BaseDatasetFilter

Train a dataset splitter, if necessary

Specified by:

train in class BaseDatasetFilter

Parameters:

TrainingSet - Dataset to use for training

label

public boolean[] label(Dataset D)

Description copied from class: BaseDatasetFilter

Given a dataset, determine which entries passes the filter. Please ensure that D remains unaltered (clone if you must)

Specified by:

label in class BaseDatasetFilter

Parameters:

D - Dataset to be labeled

Returns:

A list of booleans marking whether an entry passes