public class GaussianInputWriter extends DefaultChemObjectWriter
Constructor and Description |
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GaussianInputWriter() |
GaussianInputWriter(OutputStream output) |
GaussianInputWriter(Writer out)
Constructs a new writer that produces input files to run a
Gaussian QM job.
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Modifier and Type | Method and Description |
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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.
|
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 GaussianInputWriter(Writer out)
public GaussianInputWriter(OutputStream output)
public GaussianInputWriter()
public IResourceFormat getFormat()
IChemObjectIO
IResourceFormat
class for this IO class.public void setWriter(Writer out) throws CDKException
IChemObjectWriter
CDKException
public void setWriter(OutputStream output) throws CDKException
IChemObjectWriter
CDKException
public void close() throws IOException
IChemObjectIO
IOException
- when the wrapper IO class cannot be closed.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 void write(IChemObject object) throws CDKException
IChemObjectWriter
object
- the object of which the content is outputedCDKException
- is thrown if the output
does not support the data in the objectpublic void writeMolecule(IAtomContainer mol) throws IOException
IOException
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