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) Returns whether the given IChemObject can be read or written.
void	close() Closes this IChemObjectIO's resources.
IResourceFormat	getFormat() Returns the IResourceFormat class for this IO class.
void	setWriter(OutputStream output) Sets the OutputStream from which this ChemObjectWriter should write the contents.
void	setWriter(Writer out) Sets the Writer from which this ChemObjectWriter should write the contents.
void	write(IChemObject object) Writes the content of "object" to output.
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()

Description copied from interface: IChemObjectIO

Returns the IResourceFormat class for this IO class.

setWriter

public void setWriter(Writer out)
               throws CDKException

Description copied from interface: IChemObjectWriter

Sets the Writer from which this ChemObjectWriter should write the contents.

Throws:

CDKException

setWriter

public void setWriter(OutputStream output)
               throws CDKException

Description copied from interface: IChemObjectWriter

Sets the OutputStream from which this ChemObjectWriter should write the contents.

Throws:

CDKException

close

public void close()
           throws IOException

Description copied from interface: IChemObjectIO

Closes this IChemObjectIO's resources.

Throws:

IOException - when the wrapper IO class cannot be closed.

accepts

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

Description copied from interface: IChemObjectIO

Returns whether the given IChemObject can be read or written.

Parameters:

classObject - IChemObject of which is tested if it can be handled.

Returns:

true, if the IChemObject can be handled.

write

public void write(IChemObject object)
           throws CDKException

Description copied from interface: IChemObjectWriter

Writes the content of "object" to output.

Parameters:

object - the object of which the content is outputted

Throws:

CDKException - is thrown if the output does not support the data in the object

writeMolecule

public void writeMolecule(IAtomContainer mol)
                   throws IOException

Writes a molecule for input for Gaussian.

Throws:

IOException