@TestClass(value="org.openscience.cdk.io.program.GaussianInputWriterTest") 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()
@TestMethod(value="testGetFormat") 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
@TestMethod(value="testClose") public void close() throws IOException
IChemObjectIO
IOException
@TestMethod(value="testAccepts") 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.@TestMethod(value="testWrite") 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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