Package org.openscience.cdk.io

Class Mopac7Reader

  • All Implemented Interfaces:
    Closeable, AutoCloseable, IChemObjectIO, IChemObjectReader, ISimpleChemObjectReader
    public class Mopac7Reader
extends DefaultChemObjectReader
    Reads MOPAC output, extracts several electronic parameters and assigns them as a molecule properties.

    Parameters: "NO. OF FILLED LEVELS", "TOTAL ENERGY","FINAL HEAT OF FORMATION", "IONIZATION POTENTIAL", "ELECTRONIC ENERGY","CORE-CORE REPULSION","MOLECULAR WEIGHT".

    Doesn't update structure coordinates ! (TODO fix)

    Author:
    Nina Jeliazkova <nina@acad.bg>
    Source code:
    main
    Belongs to CDK module:
    io

    • Constructor Detail

      • Mopac7Reader

        public Mopac7Reader​(Reader input)
        Constructs a new Mopac7reader that can read a molecule from a given Reader.
        Parameters:
        input - The Reader to read from

      • Mopac7Reader

        public Mopac7Reader​(InputStream input)
        Constructs a new Mopac7reader that can read a molecule from a given InputStream.
        Parameters:
        input - The InputStream to read from

      • Mopac7Reader

        public Mopac7Reader()
        Constructs a new Mopac7reader that can read a molecule. The reader to read from has yet to be set.

    • Method Detail

      • 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.

      • 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.