Class GaussianReader

All Implemented Interfaces:
GenericLineReader
Direct Known Subclasses:
GaussianFchkReader

public class GaussianReader extends MOReader
Reader for Gaussian 94/98/03/09 output files. 4/11/2009 -- hansonr -- added NBO support as extension of MOReader
  • Field Details

    • calculationNumber

      protected int calculationNumber
      The number of the calculation being interpreted.
    • namedSets

      protected BS namedSets
  • Constructor Details

    • GaussianReader

      public GaussianReader()
  • Method Details

    • initializeReader

      protected void initializeReader() throws Exception
      Overrides:
      initializeReader in class MOReader
      Throws:
      Exception
    • checkLine

      protected boolean checkLine() throws Exception
      Reads a Collection of AtomSets from a BufferedReader.

      New AtomSets are generated when an Input, Standard or Z-Matrix orientation is read. The occurence of these orientations seems to depend on (in pseudo-code):
       if (opt=z-matrix) Z-Matrix; else Input;
       if (!NoSymmetry) Standard;

      Which means that if NoSymmetry is used with a z-matrix optimization, no other orientation besides Z-Matrix will be present. This is important because Z-Matrix may have dummy atoms while the analysis of the calculation results will not, i.e., the Center Numbers in the z-matrix orientation may be different from those in the population analysis!

      Single point or frequency calculations always have an Input orientation. If symmetry is used a Standard will be present too.

      Overrides:
      checkLine in class AtomSetCollectionReader
      Returns:
      TRUE to read a new line
      Throws:
      Exception
    • finalizeSubclassReader

      public void finalizeSubclassReader() throws Exception
      Description copied from class: AtomSetCollectionReader
      optional reader-specific method run first.
      Overrides:
      finalizeSubclassReader in class AtomSetCollectionReader
      Throws:
      Exception
    • readAtoms

      protected void readAtoms() throws Exception
      Throws:
      Exception
    • readBasis

      protected void readBasis() throws Exception
      Throws:
      Exception
    • readMolecularOrbitals

      protected void readMolecularOrbitals() throws Exception
      Throws:
      Exception
    • readFrequencies

      protected void readFrequencies(String key, boolean mustHave) throws Exception
      Interprets the Harmonic frequencies section.

      The vectors are added to a clone of the last read AtomSet. Only the Frequencies, reduced masses, force constants and IR intensities are set as properties for each of the frequency type AtomSet generated.

      Parameters:
      mustHave -
      key -
      Throws:
      Exception - If no frequencies were encountered