Class Gaussian98Reader

All Implemented Interfaces:
Closeable, AutoCloseable, IChemObjectIO, IChemObjectReader, ISimpleChemObjectReader

public class Gaussian98Reader extends DefaultChemObjectReader
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:
NameQuestionDefault
ReadOptimizedStructureOnlyShould I only read the optimized structure from a geometry optimization?false
Belongs to CDK module:
io
  • Constructor Details

    • Gaussian98Reader

      public Gaussian98Reader()
      Constructor for the Gaussian98Reader object
    • Gaussian98Reader

      public Gaussian98Reader(InputStream input)
    • Gaussian98Reader

      public Gaussian98Reader(Reader input)
      Create an Gaussian98 output reader.
      Parameters:
      input - source of Gaussian98 data
  • Method Details

    • getFormat

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

      public void setReader(Reader input) throws CDKException
      Sets the reader attribute of the Gaussian98Reader object.
      Parameters:
      input - The new reader value
      Throws:
      CDKException - Description of the Exception
    • 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.