Package org.openscience.cdk.io
Class Gaussian98Reader
java.lang.Object
org.openscience.cdk.io.ChemObjectIO
org.openscience.cdk.io.DefaultChemObjectReader
org.openscience.cdk.io.Gaussian98Reader
- All Implemented Interfaces:
Closeable
,AutoCloseable
,IChemObjectIO
,IChemObjectReader
,ISimpleChemObjectReader
A reader for Gaussian98 output. Gaussian 98 is a quantum chemistry program
by Gaussian, Inc. (http://www.gaussian.com/).
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.
- Author:
- Bradley A. Smith <yeldar@home.com>, Egon Willighagen, Christoph Steinbeck
- Source code:
- main
- IO options:
Name Question Default ReadOptimizedStructureOnly Should I only read the optimized structure from a geometry optimization? false - Belongs to CDK module:
- io
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Nested Class Summary
Nested classes/interfaces inherited from interface org.openscience.cdk.io.IChemObjectReader
IChemObjectReader.Mode
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Field Summary
Fields inherited from class org.openscience.cdk.io.DefaultChemObjectReader
errorHandler, mode
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Constructor Summary
ConstructorsConstructorDescriptionConstructor for the Gaussian98Reader objectGaussian98Reader
(InputStream input) Gaussian98Reader
(Reader input) Create an Gaussian98 output reader. -
Method Summary
Modifier and TypeMethodDescriptionboolean
accepts
(Class<? extends IChemObject> classObject) Returns whether the givenIChemObject
can be read or written.void
close()
Closes this IChemObjectIO's resources.Returns theIResourceFormat
class for this IO class.<T extends IChemObject>
Tread
(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
Sets the reader attribute of the Gaussian98Reader object.Methods inherited from class org.openscience.cdk.io.DefaultChemObjectReader
fireFrameRead, handleError, handleError, handleError, handleError, setErrorHandler, setReaderMode
Methods inherited from class org.openscience.cdk.io.ChemObjectIO
addChemObjectIOListener, addSetting, addSettings, fireIOSettingQuestion, getIOSettings, getListeners, getSetting, getSetting, getSettings, hasSetting, removeChemObjectIOListener
Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
Methods inherited from interface org.openscience.cdk.io.IChemObjectIO
addChemObjectIOListener, addSetting, addSettings, getIOSettings, getListeners, getSetting, getSetting, getSettings, hasSetting, removeChemObjectIOListener
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Constructor Details
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Gaussian98Reader
public Gaussian98Reader()Constructor for the Gaussian98Reader object -
Gaussian98Reader
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Gaussian98Reader
Create an Gaussian98 output reader.- Parameters:
input
- source of Gaussian98 data
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Method Details
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getFormat
Description copied from interface:IChemObjectIO
Returns theIResourceFormat
class for this IO class. -
setReader
Sets the reader attribute of the Gaussian98Reader object.- Parameters:
input
- The new reader value- Throws:
CDKException
- Description of the Exception
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setReader
Description copied from interface:IChemObjectReader
Sets the InputStream from which this ChemObjectReader should read the contents.- Throws:
CDKException
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accepts
Description copied from interface:IChemObjectIO
Returns whether the givenIChemObject
can be read or written.- Parameters:
classObject
-IChemObject
of which is tested if it can be handled.- Returns:
- true, if the
IChemObject
can be handled.
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read
Description copied from interface:ISimpleChemObjectReader
Reads an IChemObject of type "object" from input. The constructor of the actual implementation may take a Reader as input to get a very flexible reader that can read from string, files, etc.- Parameters:
object
- the type of object to return- Returns:
- returns an object of that contains the content (or part) of the input content
- Throws:
CDKException
- it is thrown if the type of information is not available from the input
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close
Description copied from interface:IChemObjectIO
Closes this IChemObjectIO's resources.- Throws:
IOException
- when the wrapper IO class cannot be closed.
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