@TestClass(value="org.openscience.cdk.io.Gaussian98ReaderTest") public class Gaussian98Reader 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 Gaussian98 output. If you have problems, please contact the author of this code, not the developers of Gaussian98.
IChemObjectReader.Mode
Constructor and Description |
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Gaussian98Reader()
Constructor for the Gaussian98Reader object
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Gaussian98Reader(InputStream input) |
Gaussian98Reader(Reader input)
Create an Gaussian98 output reader.
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Modifier and Type | Method and Description |
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boolean |
accepts(Class 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. |
IOSetting[] |
getIOSettings()
Gets the iOSettings attribute of the Gaussian98Reader object
|
<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 input)
Sets the reader attribute of the Gaussian98Reader object
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addChemObjectIOListener, handleError, handleError, handleError, handleError, removeChemObjectIOListener, setErrorHandler, setReaderMode
public Gaussian98Reader()
public Gaussian98Reader(InputStream input)
public Gaussian98Reader(Reader input)
input
- source of Gaussian98 data@TestMethod(value="testGetFormat") public IResourceFormat getFormat()
IChemObjectIO
IResourceFormat
class for this IO class.@TestMethod(value="testSetReader_Reader") public void setReader(Reader input) throws CDKException
input
- The new reader valueCDKException
- Description of the Exception@TestMethod(value="testSetReader_InputStream") public void setReader(InputStream input) throws CDKException
IChemObjectReader
CDKException
@TestMethod(value="testAccepts") public boolean accepts(Class 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 input@TestMethod(value="testClose") public void close() throws IOException
IChemObjectIO
IOException
public IOSetting[] getIOSettings()
getIOSettings
in interface IChemObjectIO
getIOSettings
in class DefaultChemObjectReader