Package org.openscience.cdk.io

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 Detail

      • 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 Detail

      • 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

      • 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.