Package etomica.config

Class ConfigurationLatticeSimple

java.lang.Object

etomica.config.ConfigurationLatticeSimple

All Implemented Interfaces:

Configuration, java.io.Serializable

public class ConfigurationLatticeSimple
extends java.lang.Object
implements Configuration, java.io.Serializable

Constructs configuration that has the molecules placed on the sites of a lattice. Molecules are placed sequentially on the sites of the lattice in an order specified by an index iterator set at construction.

Iteration over the indexes yields integer arrays, and with each iteration the array is passed to the site method of the lattice which returns the position for placement of the next molecule. Each array index is iterated to a maximum value determined by the number of molecules to be placed, the dimensions of the box in which they are placed, and the lattice constants of the lattice.

An instance of this class may be configured to place atoms such that they uniformly fill the volume of the box. It will attempt this by scaling the lattice constants of the configuration in an appropriate way. Success in getting a good spatial distribution may vary.

An instance can also be configured to remember the indices used to get lattice position for each molecule that is placed. This can be useful if it is desired to associate each molecule with a lattice site.

See Also:

Serialized Form

Field Summary

Fields

Modifier and Type	Field	Description
protected MoleculeActionTranslateTo	atomActionTranslateTo
protected IndexIteratorSizable	indexIterator
protected SpaceLattice	lattice

Constructor Summary

Constructors

Constructor	Description
ConfigurationLatticeSimple(SpaceLattice lattice, IndexIteratorSizable indexIterator, Space space)	Construct class that will place atoms on sites of the given lattice, proceeding in the order resulting from iteration through the given index iterator.
ConfigurationLatticeSimple(SpaceLattice lattice, Space space)	Constructs class using instance of IndexIteratorRectangular as the default index iterator.

Method Summary

Modifier and Type	Method	Description
protected int[]	calculateLatticeDimensions(int nCells, Vector shape)
void	initializeCoordinates(Box box)	Places the molecules in the given box on the positions of the lattice.

Methods inherited from class java.lang.Object

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

Field Detail

lattice

protected final SpaceLattice lattice

indexIterator

protected final IndexIteratorSizable indexIterator

atomActionTranslateTo

protected final MoleculeActionTranslateTo atomActionTranslateTo

Constructor Detail

ConfigurationLatticeSimple

public ConfigurationLatticeSimple(SpaceLattice lattice,
                                  Space space)

Constructs class using instance of IndexIteratorRectangular as the default index iterator.

ConfigurationLatticeSimple

public ConfigurationLatticeSimple(SpaceLattice lattice,
                                  IndexIteratorSizable indexIterator,
                                  Space space)

Construct class that will place atoms on sites of the given lattice, proceeding in the order resulting from iteration through the given index iterator.

Method Detail

initializeCoordinates

public void initializeCoordinates(Box box)

Places the molecules in the given box on the positions of the lattice.

Specified by:

initializeCoordinates in interface Configuration

calculateLatticeDimensions

protected int[] calculateLatticeDimensions(int nCells,
                                           Vector shape)