Class MopacGraphfReader

  • All Implemented Interfaces:
    javajs.api.GenericLineReader

    public class MopacGraphfReader
    extends MopacSlaterReader
    Reads Mopac 2007 GRAPHF output files
    Author:
    Bob Hanson
    • Field Detail

      • ac

        private int ac
      • nCoefficients

        private int nCoefficients
      • invMatrix

        private float[][] invMatrix
      • isNewFormat

        private boolean isNewFormat
      • orbitalData

        private javajs.util.Lst<float[]> orbitalData
      • orbitalInfo

        private javajs.util.Lst<java.lang.String> orbitalInfo
    • Constructor Detail

      • MopacGraphfReader

        public MopacGraphfReader()
    • 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
      • readSlaterBasis

        private void readSlaterBasis()
                              throws java.lang.Exception
        Throws:
        java.lang.Exception
      • readMolecularOrbitals

        private void readMolecularOrbitals​(boolean isBeta)
                                    throws java.lang.Exception
        Throws:
        java.lang.Exception
      • readKeywords

        private boolean readKeywords()
                              throws java.lang.Exception
        Throws:
        java.lang.Exception