magpie.data.utilities.modifiers

Class StabilityCalculationModifier

java.lang.Object

magpie.data.utilities.modifiers.BaseDatasetModifier

magpie.data.utilities.modifiers.StabilityCalculationModifier

All Implemented Interfaces:

java.io.Serializable, java.lang.Cloneable, Options

public class StabilityCalculationModifier
extends BaseDatasetModifier

Use GCLP compute the stability with respect to other phases.

Usage: $<data> <energy name> <stability name>
data: CompositionDataset containing energies of known compounds as the measured class variable
energy name: Name of property storing energies of new compounds
stability name: Name of property in which to store computed stabilities

See Also:

Serialized Form

Constructor Summary

Constructors

Constructor and Description
StabilityCalculationModifier()

Method Summary

Modifier and Type	Method and Description
protected void	modifyDataset(Dataset ptr) Apply changes to the Dataset.
java.lang.String	printUsage() Print out required format for options.
void	setCompounds(CompositionDataset data) Define the data used to compute stability.
void	setEnergyName(java.lang.String energyName) Define the name of the property containing energy data
void	setOptions(java.util.List<java.lang.Object> Options) Set any options for this object.
void	setStabilityName(java.lang.String stabilityName) Set the name of the property in which to store stability data

Methods inherited from class magpie.data.utilities.modifiers.BaseDatasetModifier

transform

Methods inherited from class java.lang.Object

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

Constructor Detail

StabilityCalculationModifier

public StabilityCalculationModifier()

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

setEnergyName

public void setEnergyName(java.lang.String energyName)

Define the name of the property containing energy data

Parameters:

energyName - Name of property

setStabilityName

public void setStabilityName(java.lang.String stabilityName)

Set the name of the property in which to store stability data

Parameters:

stabilityName - Name of property to store result

modifyDataset

protected void modifyDataset(Dataset ptr)

Description copied from class: BaseDatasetModifier

Apply changes to the Dataset. Should modify both each entries and the dataset as a whole.

Specified by:

modifyDataset in class BaseDatasetModifier

Parameters:

ptr - Dataset to be modified