org.openscience.cdk.io

Class Gaussian98Reader

java.lang.Object

org.openscience.cdk.io.ChemObjectIO

org.openscience.cdk.io.DefaultChemObjectReader

org.openscience.cdk.io.Gaussian98Reader

All Implemented Interfaces:

Closeable, AutoCloseable, IChemObjectIO, IChemObjectReader, ISimpleChemObjectReader

public class Gaussian98Reader
extends DefaultChemObjectReader

A reader for Gaussian98 output. Gaussian 98 is a quantum chemistry program by Gaussian, Inc. (http://www.gaussian.com/).

Molecular coordinates, energies, and normal coordinates of vibrations are read. Each set of coordinates is added to the ChemFile in the order they are found. Energies and vibrations are associated with the previously read set of coordinates.

This reader was developed from a small set of example output files, and therefore, is not guaranteed to properly read all Gaussian98 output. If you have problems, please contact the author of this code, not the developers of Gaussian98.

Author:

Bradley A. Smith <yeldar@home.com>, Egon Willighagen, Christoph Steinbeck

Source code:

master

IO options:

Name	Question	Default
ReadOptimizedStructureOnly	Should I only read the optimized structure from a geometry optimization?	false

Belongs to CDK module:

io

Nested Class Summary

Nested classes/interfaces inherited from interface org.openscience.cdk.io.IChemObjectReader

IChemObjectReader.Mode

Field Summary

Fields inherited from class org.openscience.cdk.io.DefaultChemObjectReader

errorHandler, mode

Constructor Summary

Constructors

Constructor and Description
Gaussian98Reader() Constructor for the Gaussian98Reader object
Gaussian98Reader(InputStream input)
Gaussian98Reader(Reader input) Create an Gaussian98 output reader.

Method Summary

Modifier and Type	Method and Description
boolean	accepts(Class<? extends IChemObject> classObject)
void	close()
IResourceFormat	getFormat()
<T extends IChemObject> T	read(T object)
void	setReader(InputStream input)
void	setReader(Reader input) Sets the reader attribute of the Gaussian98Reader object.

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

fireFrameRead, handleError, handleError, handleError, handleError, setErrorHandler, setReaderMode

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

Gaussian98Reader

public Gaussian98Reader()

Constructor for the Gaussian98Reader object

Gaussian98Reader

public Gaussian98Reader(InputStream input)

Gaussian98Reader

public Gaussian98Reader(Reader input)

Create an Gaussian98 output reader.

Parameters:

input - source of Gaussian98 data

Method Detail

getFormat

public IResourceFormat getFormat()

setReader

public void setReader(Reader input)
               throws CDKException

Sets the reader attribute of the Gaussian98Reader object.

Parameters:

input - The new reader value

Throws:

CDKException - Description of the Exception

setReader

public void setReader(InputStream input)
               throws CDKException

Throws:

CDKException

accepts

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

read

public <T extends IChemObject> T read(T object)
                               throws CDKException

Throws:

CDKException

close

public void close()
           throws IOException

Throws:

IOException