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.ModeerrorHandler, mode| Constructor and Description |
|---|
Gaussian03Reader() |
Gaussian03Reader(InputStream input) |
Gaussian03Reader(Reader reader) |
| Modifier and Type | Method and Description |
|---|---|
boolean |
accepts(Class<? extends IChemObject> classObject) |
void |
close() |
IResourceFormat |
getFormat() |
<T extends IChemObject> |
read(T object) |
void |
setReader(InputStream input) |
void |
setReader(Reader reader) |
fireFrameRead, handleError, handleError, handleError, handleError, setErrorHandler, setReaderModeaddChemObjectIOListener, addSetting, addSettings, fireIOSettingQuestion, getIOSettings, getListeners, getSetting, getSetting, getSettings, hasSetting, removeChemObjectIOListenerclone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, waitaddChemObjectIOListener, addSetting, addSettings, getIOSettings, getListeners, getSetting, getSetting, getSettings, hasSetting, removeChemObjectIOListenerpublic Gaussian03Reader(Reader reader)
public Gaussian03Reader(InputStream input)
public Gaussian03Reader()
public IResourceFormat getFormat()
public void setReader(Reader reader) throws CDKException
CDKExceptionpublic void setReader(InputStream input) throws CDKException
CDKExceptionpublic boolean accepts(Class<? extends IChemObject> classObject)
public <T extends IChemObject> T read(T object) throws CDKException
CDKExceptionpublic void close()
throws IOException
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