Class VaspOutcarReader

  • All Implemented Interfaces:
    javajs.api.GenericLineReader

    public class VaspOutcarReader
    extends AtomSetCollectionReader
    http://cms.mpi.univie.ac.at/vasp/
    Version:
    1.0
    Author:
    Pieremanuele Canepa, Room 104, FM Group School of Physical Sciences, Ingram Building, University of Kent, Canterbury, Kent, CT2 7NH United Kingdom, pc229@kent.ac.uk
    • Field Detail

      • atomNames

        private java.lang.String[] atomNames
      • haveIonNames

        private boolean haveIonNames
      • ac

        private int ac
      • inputOnly

        private boolean inputOnly
      • mDsimulation

        private boolean mDsimulation
      • vaspVersion

        private int vaspVersion
      • elementNames

        private javajs.util.Lst<java.lang.String> elementNames
      • gibbsEnergy

        private java.lang.Double gibbsEnergy
      • gibbsEntropy

        private java.lang.Double gibbsEntropy
      • electronEne

        private java.lang.Double electronEne
      • kinEne

        private java.lang.Double kinEne
      • totEne

        private java.lang.Double totEne
      • temp

        private float temp
    • Constructor Detail

      • VaspOutcarReader

        public VaspOutcarReader()
    • 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
      • readVersion

        private void readVersion()
      • readElementNames

        private void readElementNames()
                               throws java.lang.Exception
        Throws:
        java.lang.Exception
      • readAtomCountAndSetNames

        private void readAtomCountAndSetNames()
                                       throws java.lang.Exception
        Throws:
        java.lang.Exception
      • readUnitCellVectors

        private void readUnitCellVectors()
                                  throws java.lang.Exception
        Throws:
        java.lang.Exception
      • fixMinus

        private java.lang.String fixMinus​(java.lang.String line)
      • setSymmetry

        private void setSymmetry()
                          throws java.lang.Exception
        Throws:
        java.lang.Exception
      • readInitialCoordinates

        private void readInitialCoordinates()
                                     throws java.lang.Exception
        Throws:
        java.lang.Exception
      • readPOSITION

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

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

        private void setAtomSetInfo()
      • readMdyn

        private void readMdyn()
                       throws java.lang.Exception
        Throws:
        java.lang.Exception
      • setAtomSetInfoMd

        private void setAtomSetInfoMd()
      • readFrequency

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