public class Gaussian03Reader extends DefaultChemObjectReader
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 Gaussian03 output. If you have problems, please contact the author of this code, not the developers of Gaussian03.
This code was adaptated by Jonathan from Gaussian98Reader written by Bradley, and ported to CDK by Egon.
IChemObjectReader.Mode
errorHandler, mode
Constructor and Description |
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Gaussian03Reader() |
Gaussian03Reader(InputStream input) |
Gaussian03Reader(Reader reader) |
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. |
<T extends IChemObject> |
read(T object)
Reads an IChemObject of type "object" from input.
|
void |
setReader(InputStream input)
Sets the InputStream from which this ChemObjectReader should read
the contents.
|
void |
setReader(Reader reader)
Sets the Reader from which this ChemObjectReader should read
the contents.
|
fireFrameRead, handleError, handleError, handleError, handleError, setErrorHandler, setReaderMode
addChemObjectIOListener, addSetting, addSettings, fireIOSettingQuestion, getIOSettings, getListeners, getSetting, getSetting, getSettings, hasSetting, removeChemObjectIOListener
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
addChemObjectIOListener, addSetting, addSettings, getIOSettings, getListeners, getSetting, getSetting, getSettings, hasSetting, removeChemObjectIOListener
public Gaussian03Reader(Reader reader)
public Gaussian03Reader(InputStream input)
public Gaussian03Reader()
public IResourceFormat getFormat()
IChemObjectIO
IResourceFormat
class for this IO class.public void setReader(Reader reader) throws CDKException
IChemObjectReader
CDKException
public void setReader(InputStream input) throws CDKException
IChemObjectReader
CDKException
public boolean accepts(Class<? extends IChemObject> classObject)
IChemObjectIO
IChemObject
can be read or written.classObject
- IChemObject
of which is tested if it can be handled.IChemObject
can be handled.public <T extends IChemObject> T read(T object) throws CDKException
ISimpleChemObjectReader
object
- the type of object to returnCDKException
- it is thrown if
the type of information is not available from
the inputpublic void close() throws IOException
IChemObjectIO
IOException
- when the wrapper IO class cannot be closed.Copyright © 2022. All rights reserved.