Package org.openscience.cdk.io

Class Mopac7Reader

java.lang.Object
org.openscience.cdk.io.ChemObjectIO
org.openscience.cdk.io.DefaultChemObjectReader
org.openscience.cdk.io.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 Details

    • 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 Details

    • 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

    • setReader

      public void setReader(Reader input) 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

    • 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.

    • getFormat

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