Class VaspPoscarReader

  • All Implemented Interfaces:
    javajs.api.GenericLineReader
    Direct Known Subclasses:
    AFLOWReader, VaspChgcarReader

    public class VaspPoscarReader
    extends AtomSetCollectionReader
    adjusted for AFLOW options - adding element names, environment radius on atom line http://cms.mpi.univie.ac.at/vasp/
    Version:
    1.0
    Author:
    Pieremanuele Canepa, Wake Forest University, Department of Physics Winston Salem, NC 27106, canepap@wfu.edu (pcanepa@mit.edu), Bob Hanson
    • Field Detail

      • atomLabels

        protected javajs.util.Lst<java.lang.String> atomLabels
      • haveAtomLabels

        private boolean haveAtomLabels
      • atomsLabeledInline

        private boolean atomsLabeledInline
      • scaleFac

        private float scaleFac
      • ac

        protected int ac
      • title

        protected java.lang.String title
      • quiet

        protected boolean quiet
      • defaultLabels

        protected java.lang.String[] defaultLabels
      • unitCellData

        private float[] unitCellData
      • elementLabel

        protected java.lang.String[] elementLabel
      • radiusPt

        int radiusPt
      • elementPt

        int elementPt
    • Constructor Detail

      • VaspPoscarReader

        public VaspPoscarReader()
    • Method Detail

      • readStructure

        protected void readStructure​(java.lang.String titleMsg)
                              throws java.lang.Exception
        Throws:
        java.lang.Exception
      • readUnitCellVectors

        protected void readUnitCellVectors()
                                    throws java.lang.Exception
        Throws:
        java.lang.Exception
      • readMolecularFormula

        protected void readMolecularFormula()
                                     throws java.lang.Exception
        try various ways to read the optional atom labels. There is no convention here.
        Throws:
        java.lang.Exception
      • readCoordinates

        protected void readCoordinates()
                                throws java.lang.Exception
        Throws:
        java.lang.Exception
      • getElement

        protected java.lang.String getElement​(java.lang.String token)
        allow for any number of characters, for which the first one or two are an element symbol.
        Parameters:
        token -
        Returns:
        element symbol
      • rdline

        protected java.lang.String rdline()
                                   throws java.lang.Exception
        Throws:
        java.lang.Exception