Class DmolReader

    • Field Detail

      • unitCellData

        private float[] unitCellData
      • totE

        private java.lang.Double totE
      • geomOpt

        private boolean geomOpt
    • Constructor Detail

      • DmolReader

        public DmolReader()
    • 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
      • readCellParam

        private void readCellParam()
                            throws java.lang.Exception
        Throws:
        java.lang.Exception
      • newAtomSet

        private void newAtomSet()
                         throws java.lang.Exception
        Throws:
        java.lang.Exception
      • readCoord

        private void readCoord()
                        throws java.lang.Exception
        Throws:
        java.lang.Exception
      • readEnergy

        private void readEnergy()
                         throws java.lang.Exception
        Throws:
        java.lang.Exception
      • setEnergy

        private void setEnergy()
      • readFreq

        private void readFreq()
                       throws java.lang.Exception
        Throws:
        java.lang.Exception