Class MopacArchiveReader

  • All Implemented Interfaces:
    javajs.api.GenericLineReader

    public class MopacArchiveReader
    extends InputReader
    Mopac Archive reader -- presumes "zMatrix" is really Cartesians use FILTER "NOCENTER" to NOT center atoms in unit cell use CENTROID for complete molecules with centroids within unit cell use PACKED CENTROID for complete molecules with any atoms within unit cell
    Author:
    Bob Hanson hansonr@stolaf.edu
    • Field Detail

      • energyWithUnits

        private java.lang.String energyWithUnits
    • Constructor Detail

      • MopacArchiveReader

        public MopacArchiveReader()
    • Method Detail

      • checkLine

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

        private boolean getMyValue()
      • readCoordinates

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