org.openscience.cdk.io.program

Class GaussianInputWriter

java.lang.Object

org.openscience.cdk.io.ChemObjectIO

org.openscience.cdk.io.DefaultChemObjectWriter

org.openscience.cdk.io.program.GaussianInputWriter

All Implemented Interfaces:

Closeable, AutoCloseable, IChemObjectIO, IChemObjectWriter

public class GaussianInputWriter
extends DefaultChemObjectWriter

File writer thats generates input files for Gaussian calculation jobs. It was tested with Gaussian98.

Author:

Egon Willighagen <egonw@sci.kun.nl>

Source code:

master

Belongs to CDK module:

io

Keywords:

Gaussian (tm), input file

Constructor Summary

Constructors

Constructor and Description
GaussianInputWriter()
GaussianInputWriter(OutputStream output)
GaussianInputWriter(Writer out) Constructs a new writer that produces input files to run a Gaussian QM job.

Method Summary

Modifier and Type	Method and Description
boolean	accepts(Class<? extends IChemObject> classObject)
void	close()
IResourceFormat	getFormat()
void	setWriter(OutputStream output)
void	setWriter(Writer out)
void	write(IChemObject object)
void	writeMolecule(IAtomContainer mol) Writes a molecule for input for Gaussian.

Methods inherited from class org.openscience.cdk.io.ChemObjectIO

addChemObjectIOListener, addSetting, addSettings, fireIOSettingQuestion, getIOSettings, getListeners, getSetting, getSetting, getSettings, hasSetting, removeChemObjectIOListener

Methods inherited from class java.lang.Object

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

Methods inherited from interface org.openscience.cdk.io.IChemObjectIO

addChemObjectIOListener, addSetting, addSettings, getIOSettings, getListeners, getSetting, getSetting, getSettings, hasSetting, removeChemObjectIOListener

Constructor Detail

GaussianInputWriter

public GaussianInputWriter(Writer out)

Constructs a new writer that produces input files to run a Gaussian QM job.

GaussianInputWriter

public GaussianInputWriter(OutputStream output)

GaussianInputWriter

public GaussianInputWriter()

Method Detail

getFormat

public IResourceFormat getFormat()

setWriter

public void setWriter(Writer out)
               throws CDKException

Throws:

CDKException

setWriter

public void setWriter(OutputStream output)
               throws CDKException

Throws:

CDKException

close

public void close()
           throws IOException

Throws:

IOException

accepts

public boolean accepts(Class<? extends IChemObject> classObject)

write

public void write(IChemObject object)
           throws CDKException

Throws:

CDKException

writeMolecule

public void writeMolecule(IAtomContainer mol)
                   throws IOException

Writes a molecule for input for Gaussian.

Throws:

IOException