Class DgridReader

  • All Implemented Interfaces:
    javajs.api.GenericLineReader

    public class DgridReader
    extends SlaterReader
    A reader for Dgrid BASISFILE data. http://www.scm.com/News/DGrid.html http://www.scm.com/Doc/Doc2009.01/ADF/ADFUsersGuide/page430.html
    • Field Detail

      • title

        private java.lang.String title
      • htExponents

        java.util.Map<java.lang.String,​java.lang.Float> htExponents
      • htFuncMap

        private java.util.Map<java.lang.String,​java.lang.Integer> htFuncMap
    • Constructor Detail

      • DgridReader

        public DgridReader()
    • 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
      • readCoordinates

        private void readCoordinates()
                              throws java.lang.Exception
        Reads a set of coordinates
        Throws:
        java.lang.Exception - if an I/O error occurs
      • readSlaterBasis

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

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

        private SlaterData createSlaterData​(int iAtom,
                                            java.lang.String atomSymbol,
                                            java.lang.String xyz)