magpie.data.utilities.generators

Class PhaseDiagramCompositionEntryGenerator

java.lang.Object

magpie.data.utilities.generators.BaseEntryGenerator

magpie.data.utilities.generators.PhaseDiagramCompositionEntryGenerator

All Implemented Interfaces:

java.lang.Iterable<BaseEntry>, Options

Direct Known Subclasses:

IonicCompoundGenerator

public class PhaseDiagramCompositionEntryGenerator
extends BaseEntryGenerator

Generate composition entries at many points in many phase diagrams.

Has two different ways of selecting compositions within phase diagrams

1. Even Spacing: Compositions are selected as to be evenly-spaced throughout the phase diagram (e.g. A0.2B0.2C0.6, A0.4B0.2C0.4, etc.). This method is most appropriate for alloy systems.
2. Simple Fractions: Compositions with the smallest denominator are selected. (e.g ABC, A2C, B2C, etc.). This method is most appropriate for phase diagrams that represent ordered crystalline compounds.

Usage: <min order> <max order> [-alloy|-crystal] <number> <elements...>
min order: Minimum number of constituents
max order: Maximum number of constituents
-alloy: Generate evenly-spaced compositions
-crystal: Generate fractional compositions with small denominators (i.e. AB2, or A2B5)
number: Either desired maximum spacing [-alloy], or maximum number of of atoms in the formula unit [-crystal]
elements: List of elements to include in phase diagrams

Field Summary

Fields

Modifier and Type	Field and Description
protected java.util.List<java.lang.Integer>	Elements List of elements to use (id is Z-1)
protected boolean	evenSpacing Whether to use even spacing or small integers
protected int	MaxOrder Maximum number of constituents
protected int	MinOrder Minimum number of constituents
protected int	size Either number of stops in each direction or max denominator

Constructor Summary

Constructors

Constructor and Description
PhaseDiagramCompositionEntryGenerator()

Method Summary

Modifier and Type	Method and Description
protected java.util.Map<java.lang.Integer,java.util.List<double[]>>	generateAlloyCompositions() Generate evenly-spaced compositions.
protected java.util.Map<java.lang.Integer,java.util.List<double[]>>	generateCrystalCompositions() Generate compositions with small denominators.
java.util.Iterator<BaseEntry>	iterator()
java.lang.String	printUsage() Print out required format for options.
void	setElementsByIndex(java.util.Set<java.lang.Integer> Elements) Define the lit of elements included in the phase diagrams.
void	setElementsByName(java.util.Set<java.lang.String> Elements) Define the lit of elements included in the phase diagrams.
void	setEvenSpacing(boolean evenSpacing) Set whether to use evenly-spaced compositions (or low-denominator).
void	setOptions(java.util.List<java.lang.Object> Options) Set any options for this object.
void	setOrder(int minOrder, int maxOrder) Define the order of generated phase diagrams
void	setSize(int size) Define the number of points per binary diagram (in using even spacing) or the maximum denominator (for low-denominator)

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

addEntriesToDataset, generateEntries, train

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

Elements

protected java.util.List<java.lang.Integer> Elements

List of elements to use (id is Z-1)

MinOrder

protected int MinOrder

Minimum number of constituents

MaxOrder

protected int MaxOrder

Maximum number of constituents

evenSpacing

protected boolean evenSpacing

Whether to use even spacing or small integers

size

protected int size

Either number of stops in each direction or max denominator

Constructor Detail

PhaseDiagramCompositionEntryGenerator

public PhaseDiagramCompositionEntryGenerator()

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

setElementsByIndex

public void setElementsByIndex(java.util.Set<java.lang.Integer> Elements)

Define the lit of elements included in the phase diagrams.

Parameters:

Elements - List of elements by index (Z-1)

setElementsByName

public void setElementsByName(java.util.Set<java.lang.String> Elements)

Define the lit of elements included in the phase diagrams.

Parameters:

Elements - List of elements by name (ignores elements that don't match)

setOrder

public void setOrder(int minOrder,
                     int maxOrder)
              throws java.lang.Exception

Define the order of generated phase diagrams

Parameters:

minOrder - Minimum number of constituents

maxOrder - Maximum number of constituents

Throws:

java.lang.Exception

setEvenSpacing

public void setEvenSpacing(boolean evenSpacing)

Set whether to use evenly-spaced compositions (or low-denominator).

Parameters:

evenSpacing - Whether to use even spacing

setSize

public void setSize(int size)
             throws java.lang.Exception

Define the number of points per binary diagram (in using even spacing) or the maximum denominator (for low-denominator)

Parameters:

size - Desired size parameter

Throws:

java.lang.Exception

iterator

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

generateAlloyCompositions

protected java.util.Map<java.lang.Integer,java.util.List<double[]>> generateAlloyCompositions()

Generate evenly-spaced compositions. Generates compositions for all diagrams up to the user-specified MinOrder.

For example: If the user wants ternary diagrams with a minimum spacing of 0.25, this code will generate the following map:
1 -> ([1.0])
2 -> ([0.25, 0.75], [0.5, 0.5], [0.75, 0.25])
3 -> ([0.5, 0.25, 0.25], [0.25, 0.5, 0.25], [0.25, 0.25, 0.5])

Returns:

Map of number of elements -> Possible compositions

generateCrystalCompositions

protected java.util.Map<java.lang.Integer,java.util.List<double[]>> generateCrystalCompositions()

Generate compositions with small denominators. Generates compositions for all diagrams up to the user-specified MinOrder.

For example: If the user wants ternary diagrams with a maximum denominator of 3, this code will generate the following map:
1 -> ([1])
2 -> ([1/3, 2/3], [1/2, 1/2], [2/3, 1/3])
3 -> ([1/3, 1/3, 1/3])

Returns:

Map of number of elements -> Possible compositions