Package etomica.action

Class XYZWriter

java.lang.Object

etomica.action.XYZWriter

All Implemented Interfaces:

IAction, java.io.Serializable

public class XYZWriter
extends java.lang.Object
implements IAction, java.io.Serializable

Action that dumps a box's configuration to an XYZ file. Arbitrary but unique elements are assigned to each atom type. After writing the PDB file, writeRasmolScript can be called to write a script that will properly initialize the atomic radii.

See Also:

Serialized Form

Constructor Summary

Constructors

Constructor	Description
XYZWriter(Box aBox)

Method Summary

Modifier and Type	Method	Description
void	actionPerformed()	Completes the action defined by the class implementing this interface.
boolean	isAppend()
void	setFile(java.io.File newFile)	Sets the file to write to.
void	setFileName(java.lang.String fileName)	Sets the file name to write to.
void	setIsAppend(boolean newDoAppend)
void	writeRasmolScript(DiameterHashByType diameterHash)	Writes a script for rasmol that initializes the radii of each atom type.

Methods inherited from class java.lang.Object

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

Constructor Detail

XYZWriter

public XYZWriter(Box aBox)

Method Detail

setFile

public void setFile(java.io.File newFile)

Sets the file to write to. This method (or setFileName) must be called before calling actionPerformed and again before calling writeRasmolScript.

setFileName

public void setFileName(java.lang.String fileName)

Sets the file name to write to. This method (or setFile) must be called before calling actionPerformed and again before calling writeRasmolScript.

setIsAppend

public void setIsAppend(boolean newDoAppend)

isAppend

public boolean isAppend()

actionPerformed

public void actionPerformed()

Description copied from interface: IAction

Completes the action defined by the class implementing this interface.

Specified by:

actionPerformed in interface IAction

writeRasmolScript

public void writeRasmolScript(DiameterHashByType diameterHash)

Writes a script for rasmol that initializes the radii of each atom type. The DiameterHashByType is used to provide radii.