Class GamessUKReader

  • All Implemented Interfaces:
    javajs.api.GenericLineReader

    public class GamessUKReader
    extends GamessReader
    • Field Detail

      • symmetries

        private javajs.util.Lst<java.lang.String> symmetries
      • occupancies

        private javajs.util.Lst<java.lang.Float> occupancies
    • Constructor Detail

      • GamessUKReader

        public GamessUKReader()
    • 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
      • readAtomsInBohrCoordinates

        protected void readAtomsInBohrCoordinates()
                                           throws java.lang.Exception
        Specified by:
        readAtomsInBohrCoordinates in class GamessReader
        Throws:
        java.lang.Exception
      • fixShellTag

        protected java.lang.String fixShellTag​(java.lang.String tag)
        Specified by:
        fixShellTag in class GamessReader
      • readOrbitalSymmetryAndOccupancy

        private void readOrbitalSymmetryAndOccupancy()
                                              throws java.lang.Exception
        Throws:
        java.lang.Exception
      • setOrbitalSymmetryAndOccupancy

        private void setOrbitalSymmetryAndOccupancy()