Class JaguarReader

  • All Implemented Interfaces:
    javajs.api.GenericLineReader

    public class JaguarReader
    extends MOReader
    Jaguar reader tested for the two samples files in CVS. Both these files were created with Jaguar version 4.0, release 20. MO reader corrected 9/28/11 by Bob Hanson -- reading NORMALIZED set TODO: slight question about application of SQRT(3) in XY XZ YZ set if that turns out to be an issue, we can multiply coefficients
    • Field Detail

      • moCount

        private int moCount
      • lumoEnergy

        private float lumoEnergy
      • haveLine

        private boolean haveLine
    • Constructor Detail

      • JaguarReader

        public JaguarReader()
    • Method Detail

      • checkLine

        protected boolean checkLine()
                             throws java.lang.Exception
        Overrides:
        checkLine in class AtomSetCollectionReader
        Returns:
        true if need to read new line
        Throws:
        java.lang.Exception
      • readAtoms

        private void readAtoms()
                        throws java.lang.Exception
        Throws:
        java.lang.Exception
      • readCharges

        private void readCharges()
                          throws java.lang.Exception
        Throws:
        java.lang.Exception
      • readUnnormalizedBasis

        private void readUnnormalizedBasis()
                                    throws java.lang.Exception
        Throws:
        java.lang.Exception
      • readBasisNormalized

        private void readBasisNormalized()
                                  throws java.lang.Exception
        Throws:
        java.lang.Exception
      • readJaguarMolecularOrbitals

        private void readJaguarMolecularOrbitals()
                                          throws java.lang.Exception
        Throws:
        java.lang.Exception
      • readFrequencies

        private void readFrequencies()
                              throws java.lang.Exception
        Throws:
        java.lang.Exception
      • rd

        public java.lang.String rd()
                            throws java.lang.Exception
        Overrides:
        rd in class AtomSetCollectionReader
        Throws:
        java.lang.Exception