Package org.openscience.cdk.io

Class Gaussian03Reader

java.lang.Object
org.openscience.cdk.io.ChemObjectIO
org.openscience.cdk.io.DefaultChemObjectReader
org.openscience.cdk.io.Gaussian03Reader
All Implemented Interfaces:
Closeable, AutoCloseable, IChemObjectIO, IChemObjectReader, ISimpleChemObjectReader
public class Gaussian03Reader extends DefaultChemObjectReader
A reader for Gaussian03 output. Gaussian 03 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 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.

Author:
Jonathan C. Rienstra-Kiracofe <jrienst@emory.edu>, Bradley A. Smith <yeldar@home.com>, Egon Willighagen
Source code:
main
Belongs to CDK module:
io

  • Constructor Details

    • Gaussian03Reader

      public Gaussian03Reader(Reader reader)

    • Gaussian03Reader

      public Gaussian03Reader(InputStream input)

    • Gaussian03Reader

      public Gaussian03Reader()

  • Method Details

    • getFormat

      public IResourceFormat getFormat()
      Description copied from interface: IChemObjectIO
      Returns the IResourceFormat class for this IO class.

    • setReader

      public void setReader(Reader reader) throws CDKException
      Description copied from interface: IChemObjectReader
      Sets the Reader from which this ChemObjectReader should read the contents.
      Throws:
      CDKException

    • setReader

      public void setReader(InputStream input) throws CDKException
      Description copied from interface: IChemObjectReader
      Sets the InputStream from which this ChemObjectReader should read the contents.
      Throws:
      CDKException

    • accepts

      public boolean accepts(Class<? extends IChemObject> classObject)
      Description copied from interface: IChemObjectIO
      Returns whether the given IChemObject 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.

    • read

      public <T extends IChemObject> T read(T object) throws CDKException
      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

    • close

      public void close() throws IOException
      Description copied from interface: IChemObjectIO
      Closes this IChemObjectIO's resources.
      Throws:
      IOException - when the wrapper IO class cannot be closed.