Package etomica.atom

Class DiameterHashByElement

java.lang.Object

etomica.atom.DiameterHashByElement

All Implemented Interfaces:

DiameterHash

public class DiameterHashByElement
extends java.lang.Object
implements DiameterHash

This class hashes atomic diameters based on the element. A static method is provided that populates the hash with some default diameters based on VWD radii.

Field Summary

Fields

Modifier and Type	Field	Description
protected java.util.HashMap<java.lang.String,java.lang.Double>	elementDiameterHash

Constructor Summary

Constructors

Constructor	Description
DiameterHashByElement()

Method Summary

Modifier and Type	Method	Description
void	clear()
double	getDiameter(IAtom atom)	Returns an appropriate diameter for the given atom.
double	getDiameter(IElement element)
static void	populateVDWDiameters(DiameterHashByElement manager)	Populates the given instance with diameters based on atomic radii (taken from various sources).
void	setDiameter(java.lang.String elementSymbol, double newDiameter)

Methods inherited from class java.lang.Object

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

Field Detail

elementDiameterHash

protected final java.util.HashMap<java.lang.String,java.lang.Double> elementDiameterHash

Constructor Detail

DiameterHashByElement

public DiameterHashByElement()

Method Detail

populateVDWDiameters

public static void populateVDWDiameters(DiameterHashByElement manager)

Populates the given instance with diameters based on atomic radii (taken from various sources).

getDiameter

public double getDiameter(IAtom atom)

Description copied from interface: DiameterHash

Returns an appropriate diameter for the given atom. If no diameter is known for the atom, -1 is returned.

Specified by:

getDiameter in interface DiameterHash

getDiameter

public double getDiameter(IElement element)

setDiameter

public void setDiameter(java.lang.String elementSymbol,
                        double newDiameter)

clear

public void clear()