Class GulpReader

java.lang.Object
org.jmol.adapter.smarter.AtomSetCollectionReader
org.jmol.adapter.readers.xtal.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 Details

    • isSlab

      private boolean isSlab
    • isPolymer

      private boolean isPolymer
    • isPrimitive

      private boolean isPrimitive
    • sep

      private String sep
    • coordinatesArePrimitive

      private boolean coordinatesArePrimitive
    • atomCharges

      private Map<String,Float> atomCharges
    • 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 Details

    • GulpReader

      public GulpReader()
  • Method Details