magpie.data.materials.util

Class LookupData

java.lang.Object

magpie.data.materials.util.LookupData

public abstract class LookupData
extends java.lang.Object

Holds data that any CompositionDataset needs to lookup.

Field Summary

Fields

Modifier and Type	Field and Description
static java.util.SortedMap<java.lang.String,double[]>	ElementalProperties Holds elemental property data.
static java.lang.String[]	ElementNames Name of elements, ordered by atomic number.
static java.util.SortedMap<java.lang.String,double[][]>	ElementPairProperties Properties of a pair of elements.
static double[][]	IonizationEnergies Ionization energies of each element
static double[][]	OxidationStates Holds oxidation states of individual elements
static int[]	SortingOrder Order in which to sort elements.

Constructor Summary

Constructors

Constructor and Description
LookupData()

Method Summary

Modifier and Type	Method and Description
static double[][]	loadPairPropertyTable(java.lang.String dataDir, java.lang.String property) Load in a binary property table
static double[]	loadPropertyLookupTable(java.lang.String dataDir, java.lang.String property) Load in an elemental property lookup table
static void	readIonizationEnergies(java.lang.String path) Read in ionization energies
static double[][]	readOxidationStates(java.lang.String dataDir) Reads in a data file that contains known oxidation states for each element.
static double	readPairTable(double[][] table, int elemA, int elemB) Helper function for reading from a binary property lookup table
static double	readPairTable(double[][] table, java.lang.String elemA, java.lang.String elemB) Helper function for reading from a binary property lookup table

Methods inherited from class java.lang.Object

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

Field Detail

SortingOrder

public static int[] SortingOrder

Order in which to sort elements. Mainly important for printing. People are accustomed to seeing elements ordered by electronegativity (NaCl, not ClNa).

ElementNames

public static java.lang.String[] ElementNames

Name of elements, ordered by atomic number.

ElementalProperties

public static java.util.SortedMap<java.lang.String,double[]> ElementalProperties

Holds elemental property data.

OxidationStates

public static double[][] OxidationStates

Holds oxidation states of individual elements

IonizationEnergies

public static double[][] IonizationEnergies

Ionization energies of each element

ElementPairProperties

public static java.util.SortedMap<java.lang.String,double[][]> ElementPairProperties

Properties of a pair of elements. Key is the name of the property, value is a triangular matrix where [i][j] is the property of element element Z=i+1 and Z=j+1. Ex: [1][2] is the property of He-Li. Unknown values are stored as Double.NaN

Constructor Detail

LookupData

public LookupData()

Method Detail

loadPropertyLookupTable

public static double[] loadPropertyLookupTable(java.lang.String dataDir,
                                               java.lang.String property)
                                        throws java.lang.Exception

Load in an elemental property lookup table

Parameters:

dataDir - Directory containing lookup-data

property - Property to be loaded

Returns:

List of elemental properties, ordered by atomic number

Throws:

java.lang.Exception

loadPairPropertyTable

public static double[][] loadPairPropertyTable(java.lang.String dataDir,
                                               java.lang.String property)
                                        throws java.lang.Exception

Load in a binary property table

Parameters:

dataDir - Directory containing property lookup data

property - Name of property

Returns:

2D triangular array containing property data

Throws:

java.lang.Exception

readPairTable

public static double readPairTable(double[][] table,
                                   java.lang.String elemA,
                                   java.lang.String elemB)

Helper function for reading from a binary property lookup table

Parameters:

table - Table to be read

elemA - Symbol of one element

elemB - Symbol of a second element

Returns:

Property, Double.NaN if not found

readPairTable

public static double readPairTable(double[][] table,
                                   int elemA,
                                   int elemB)

Helper function for reading from a binary property lookup table

Parameters:

table - Table to be read

elemA - Index of one element

elemB - Index of a second element

Returns:

Property, Double.NaN if not found

readIonizationEnergies

public static void readIonizationEnergies(java.lang.String path)
                                   throws java.io.IOException

Read in ionization energies

Parameters:

path - Path to lookup table

Throws:

java.io.IOException

readOxidationStates

public static double[][] readOxidationStates(java.lang.String dataDir)

Reads in a data file that contains known oxidation states for each element. List should be contained in a file named OxidationStates.table

Parameters:

dataDir - Path to directory holding the lookup data

Returns:

Oxidation states for each element