magpie.data.utilities.generators

Class IonicCompoundGenerator

java.lang.Object

magpie.data.utilities.generators.BaseEntryGenerator

magpie.data.utilities.generators.PhaseDiagramCompositionEntryGenerator

magpie.data.utilities.generators.IonicCompoundGenerator

All Implemented Interfaces:

java.lang.Iterable<BaseEntry>, Options

public class IonicCompoundGenerator
extends PhaseDiagramCompositionEntryGenerator

Generate compositions of ionic compounds. For each compositions, it must be possible to form a charge balance compound assuming each element takes exactly one nonzero integer charge state.

Dev Note: This class simply generates all compositions using the super class and filters out the ones that are no charge balanced. There is certainly a more efficient process.

Usage: <min order> <max order> <number> <elements...>
min order: Minimum number of constituents
max order: Maximum number of constituents
number: Maximum number of atoms in the formula unit
elements: List of elements to include

Field Summary

Fields

Modifier and Type	Field and Description
protected CompositionDataset	LookupData Dataset used to compute ionic compounds

Fields inherited from class magpie.data.utilities.generators.PhaseDiagramCompositionEntryGenerator

Elements, evenSpacing, MaxOrder, MinOrder, size

Constructor Summary

Constructors

Constructor and Description
IonicCompoundGenerator()

Method Summary

Modifier and Type	Method and Description
void	addEntriesToDataset(Dataset data) Generate entries, and add them new a dataset.
java.util.Iterator<BaseEntry>	iterator()
java.lang.String	printUsage() Print out required format for options.
void	setEvenSpacing(boolean evenSpacing) Not applicable for this class.
void	setLookupData(CompositionDataset dataset) Define the dataset used to lookup oxidation states.
void	setOptions(java.util.List<java.lang.Object> Options) Set any options for this object.
void	train(Dataset dataset) Define any settings based on a dataset

Methods inherited from class magpie.data.utilities.generators.PhaseDiagramCompositionEntryGenerator

generateAlloyCompositions, generateCrystalCompositions, setElementsByIndex, setElementsByName, setOrder, setSize

Methods inherited from class magpie.data.utilities.generators.BaseEntryGenerator

generateEntries

Methods inherited from class java.lang.Object

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

Methods inherited from interface java.lang.Iterable

forEach, spliterator

Field Detail

LookupData

protected CompositionDataset LookupData

Dataset used to compute ionic compounds

Constructor Detail

IonicCompoundGenerator

public IonicCompoundGenerator()

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.

Specified by:

setOptions in interface Options

Overrides:

setOptions in class PhaseDiagramCompositionEntryGenerator

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: ".

Specified by:

printUsage in interface Options

Overrides:

printUsage in class PhaseDiagramCompositionEntryGenerator

Returns:

Usage for this function

setEvenSpacing

public void setEvenSpacing(boolean evenSpacing)

Not applicable for this class. Only "crystal" compositions are supported

Overrides:

setEvenSpacing in class PhaseDiagramCompositionEntryGenerator

Parameters:

evenSpacing - Don't use this

setLookupData

public void setLookupData(CompositionDataset dataset)

Define the dataset used to lookup oxidation states.

Parameters:

dataset - Dataset to use as a calculator

train

public void train(Dataset dataset)

Description copied from class: BaseEntryGenerator

Define any settings based on a dataset

Overrides:

train in class BaseEntryGenerator

Parameters:

dataset - Dataset used to define entries

iterator

public java.util.Iterator<BaseEntry> iterator()

Specified by:

iterator in interface java.lang.Iterable<BaseEntry>

Overrides:

iterator in class PhaseDiagramCompositionEntryGenerator

addEntriesToDataset

public void addEntriesToDataset(Dataset data)

Description copied from class: BaseEntryGenerator

Generate entries, and add them new a dataset. Takes care of tedious things like adding the appropriate number of properties.

Overrides:

addEntriesToDataset in class BaseEntryGenerator

Parameters:

data - Dataset to which to add entries