Package etomica.models.nitrogen

Class LatticeSumCrystalMolecular

java.lang.Object

etomica.models.nitrogen.LatticeSumCrystalMolecular

public class LatticeSumCrystalMolecular
extends java.lang.Object

Lattice sum crystal for molecular model

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
class	LatticeSumCrystalMolecular.DataGroupLSC	Helper class that encapsulates the complex basis-basis data in a manner that permits easy access to real and imaginary components for a given pair of basis elements.

Field Summary

Fields

Modifier and Type	Field	Description
protected MoleculeActionTranslateTo	atomActionTranslateTo
protected MoleculeChildAtomAction	atomGroupAction
protected MoleculeChildAtomAction	atomGroupActionTranslate
protected CoordinateDefinitionNitrogen	coordinateDef
protected Box	ghostBox
protected IMolecule[]	moleculeCell0
protected Vector	offset
protected Vector	position
protected Vector[]	positionVector
protected AtomActionTranslateBy	translateBy
protected Tensor[]	xzOrientationTensor
protected Tensor[]	yOrientationTensor

Constructor Summary

Constructors

Constructor	Description
LatticeSumCrystalMolecular(BravaisLatticeCrystal lattice, CoordinateDefinitionNitrogen coordinateDef, Box box)

Method Summary

Modifier and Type	Method	Description
DataGroup	calculateSum(FunctionData<java.lang.Object> function)
IndexIterator	getIterator()
Vector	getK()
SpaceLattice	getLattice()
int	getMaxLatticeShell()
void	setK(Vector k)
void	setMaxLatticeShell(int maxElement)	Specifies the largest index element that will be included in the lattice sum.

Methods inherited from class java.lang.Object

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

Field Detail

moleculeCell0

protected final IMolecule[] moleculeCell0

offset

protected Vector offset

position

protected Vector position

atomActionTranslateTo

protected final MoleculeActionTranslateTo atomActionTranslateTo

translateBy

protected final AtomActionTranslateBy translateBy

atomGroupActionTranslate

protected MoleculeChildAtomAction atomGroupActionTranslate

coordinateDef

protected CoordinateDefinitionNitrogen coordinateDef

ghostBox

protected Box ghostBox

xzOrientationTensor

protected Tensor[] xzOrientationTensor

yOrientationTensor

protected Tensor[] yOrientationTensor

atomGroupAction

protected MoleculeChildAtomAction atomGroupAction

positionVector

protected Vector[] positionVector

Constructor Detail

LatticeSumCrystalMolecular

public LatticeSumCrystalMolecular(BravaisLatticeCrystal lattice,
                                  CoordinateDefinitionNitrogen coordinateDef,
                                  Box box)

Method Detail

calculateSum

public DataGroup calculateSum(FunctionData<java.lang.Object> function)

setK

public void setK(Vector k)

getK

public Vector getK()

getIterator

public IndexIterator getIterator()

getLattice

public SpaceLattice getLattice()

getMaxLatticeShell

public int getMaxLatticeShell()

setMaxLatticeShell

public void setMaxLatticeShell(int maxElement)

Specifies the largest index element that will be included in the lattice sum. Default is 50.