magpie.data.utilities.modifiers

Class VolumeToLatticeParamModifier

java.lang.Object

magpie.data.utilities.modifiers.BaseDatasetModifier

magpie.data.utilities.modifiers.VolumeToLatticeParamModifier

All Implemented Interfaces:

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

public class VolumeToLatticeParamModifier
extends BaseDatasetModifier

Add a new property to a CompositionDataset that represents a cubic lattice parameter. User specifies how many atoms in the unit cell, and the conversion is simply:
(volume/pa * atoms/cell) ^ (1/3).

The dataset must have "volume_pa" as a property for this to work. The target property will be changed to "lat_param" after this operation completes.

Usage: <atoms/cell>
atoms/cell: Number of atoms in unit cell

See Also:

Serialized Form

Constructor Summary

Constructors

Constructor and Description
VolumeToLatticeParamModifier()

Method Summary

Modifier and Type	Method and Description
protected double	convertVolumeToLatticeParam(double volume) Calculate the equivalent cubic lattice parameter corresponding to a volume per atom, given the number of atoms in the unit cell
protected void	modifyDataset(Dataset Data) Apply changes to the Dataset.
java.lang.String	printUsage() Print out required format for options.
void	setOptions(java.util.List Options) Set any options for this object.
void	setPerCell(int perCell) Set number of atoms in unit cell.

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

VolumeToLatticeParamModifier

public VolumeToLatticeParamModifier()

Method Detail

setOptions

public void setOptions(java.util.List 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

setPerCell

public void setPerCell(int perCell)

Set number of atoms in unit cell. Used when calcualting "cubic" lattice parameter

Parameters:

perCell - Number of atoms per unit cell

modifyDataset

protected void modifyDataset(Dataset Data)

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:

Data - Dataset to be modified

convertVolumeToLatticeParam

protected double convertVolumeToLatticeParam(double volume)

Calculate the equivalent cubic lattice parameter corresponding to a volume per atom, given the number of atoms in the unit cell

Parameters:

volume - Volume per atom

Returns:

(volume/pa * atoms/cell) ^ (1/3)