Class GulpReader

  • All Implemented Interfaces:
    javajs.api.GenericLineReader

    public class GulpReader
    extends AtomSetCollectionReader
    Problems identified (Bob Hanson) -- -- Coordinates for the asymmetric unit are conventional. Default right now is to read conventional cell, not primitive celll -- Frequency data number of atoms does not correspond to initial atom count. It looks like there is a missing report of symmetry-generated atoms. see https://projects.ivec.org/gulp/
    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

      • isSlab

        private boolean isSlab
      • isPolymer

        private boolean isPolymer
      • isPrimitive

        private boolean isPrimitive
      • coordinatesArePrimitive

        private boolean coordinatesArePrimitive
      • bTest

        private boolean bTest
      • a

        private float a
      • b

        private float b
      • c

        private float c
      • alpha

        private float alpha
      • beta

        private float beta
      • gamma

        private float gamma
      • primitiveData

        private float[] primitiveData
      • tags

        private static final String[] tags
      • totEnergy

        private Double totEnergy
      • energyUnits

        private String energyUnits
    • Constructor Detail

      • GulpReader

        public GulpReader()