Class SiestaReader

  • All Implemented Interfaces:
    javajs.api.GenericLineReader

    public class SiestaReader
    extends AtomSetCollectionReader
    SIESTA http://www.icmab.es/siesta/
    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

      • noAtoms

        private int noAtoms
      • acfUnits

        private java.lang.String acfUnits
      • tokens

        private java.lang.String[] tokens
      • state

        private int state
      • acfFactor

        private float acfFactor
      • htSpecies

        java.util.Map<java.lang.String,​java.lang.String[]> htSpecies
      • unitCellVectors

        private float[] unitCellVectors
      • unitCellParamsS

        private float[] unitCellParamsS
      • latticeConstant

        private float latticeConstant
      • latticeUnits

        private java.lang.String latticeUnits
    • Constructor Detail

      • SiestaReader

        public SiestaReader()
    • 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
      • readValue

        private void readValue​(java.lang.String key)
                        throws java.lang.Exception
        Throws:
        java.lang.Exception
      • readBlock

        private boolean readBlock​(java.lang.String key)
                           throws java.lang.Exception
        Throws:
        java.lang.Exception
      • readSpecies

        private boolean readSpecies()
                             throws java.lang.Exception
        Throws:
        java.lang.Exception
      • fixToken

        private java.lang.String fixToken​(int i)
      • rdSiesta

        public java.lang.String rdSiesta()
                                  throws java.lang.Exception
        Throws:
        java.lang.Exception
      • getACFValue

        private float getACFValue​(float v)
      • readAtomicCoordinatesFormat

        private void readAtomicCoordinatesFormat()
      • skipModel

        private void skipModel()
                        throws java.lang.Exception
        Throws:
        java.lang.Exception
      • setCell

        private boolean setCell​(java.lang.String key)
                         throws java.lang.Exception
        Throws:
        java.lang.Exception
      • readAtoms

        private boolean readAtoms()
                           throws java.lang.Exception
        Throws:
        java.lang.Exception
      • newAtomSet

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

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