Package org.jmol.util

Class BZone

  • public class BZone
extends java.lang.Object
    class to represent and produce Brillouin zone polyhedra and Wigner-Seitz cells based on https://chemapps.stolaf.edu/jmol/jsmol/spt/ext/xtal/bz.spt

    • Constructor Summary

      Constructors 
      Constructor Description
      BZone()  

    • Method Summary

      All Methods Instance Methods Concrete Methods 
      Modifier and Type Method Description
      private void addBZ​(javajs.util.Lst<javajs.util.P4> planes, javajs.util.Lst<javajs.util.P3> pts, javajs.util.Lst<javajs.util.P4> planes0, javajs.util.Lst<javajs.util.P3> pts0, int j)  
      private javajs.util.P3 average​(javajs.util.P3[] face)  
      private java.lang.String bzColor​(int i)
      give each Brillouin zone a new color
      private javajs.util.P3[] cleanFace​(javajs.util.P3[] face)  
      private javajs.util.P3 closest​(javajs.util.P3 center, javajs.util.P3[] ap3)  
      private void cmd​(java.lang.String cmd)  
      private void createAllBZs​(int n, boolean discardPrev, java.lang.String id, float scale)
      Starting with 1, build the Brillouin zones as polyhedra, optionally discarding the previous as we go.
      void createBZ​(int zone, java.lang.Object[] array, boolean isK, java.lang.String id, float scale)
      Create a Brillouin zone.
      private void createNextBZ​(BZone zone, BZone zonePrev, java.lang.String id)  
      private void createSubzonePolyhedron​(BZone subzone, java.lang.String id)
      Generate the polyhedra.
      void createWS​(java.lang.String id)
      Create a Wigner-Seitz unitcell centered on {0 0 0}.
      private void demoBZ​(java.lang.Object[] array, boolean isK)  
      private void drawSubzonePolygons​(BZone subzone)  
      private void drawZoneCenters​(BZone zone)  
      private int[] faceIndices​(javajs.util.P3[] p3s, javajs.util.P3[] pts)  
      private void finalizeZone​(BZone zone)
      Finalize a Brillouin zone.
      private void getLatticePoints​(int n)
      Get the needed lattice points for n Brillouin zones.
      private void getNewLatticePoints​(BZone zone)
      Loop through all points, looking for non-excluded points using St.
      private java.lang.Object getProperty​(java.lang.String name, java.lang.String key)  
      private boolean getSubzonePmeshes​(BZone subzone)
      Loop through all planes, creating a pmesh for each face.
      private void getSubzones​(BZone zone, BZone zonePrev)  
      private javajs.util.P3[] join​(javajs.util.Lst<javajs.util.P3[]> faces)  
      private BZone newBZ​(int i)
      initialize a new Brillouin zone
      private javajs.util.P3 newPoint​(int i, int j, int k, javajs.util.P3 pt)  
      private BZone newSubZone​(BZone zone, java.lang.String id, int index)  
      private javajs.util.P4 plane​(javajs.util.P3 pt1, javajs.util.P3 pt2, float f)  
      BZone setViewer​(Viewer vwr)  
      private java.lang.String toScript​(javajs.util.P4 p4)  
      private javajs.util.Lst<javajs.util.P3> within​(float radius, javajs.util.P3 center, javajs.util.Lst<javajs.util.P3> pts)  

      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

    • Field Detail

      • bzColors

        static java.lang.String[] bzColors

      • bzDrawPointsAndEdges

        boolean bzDrawPointsAndEdges

      • bzSavePmeshes

        boolean bzSavePmeshes

      • bzones

        private javajs.util.Lst<BZone> bzones

      • bzGamma

        private javajs.util.P3 bzGamma

      • bzFaceCenters

        private javajs.util.Lst<javajs.util.P3> bzFaceCenters

      • bzLatticePts

        private javajs.util.Lst<javajs.util.P3> bzLatticePts

      • bzLatticePtsAll

        private javajs.util.P3[] bzLatticePtsAll

      • bzPlanePts

        private javajs.util.Lst<javajs.util.P3> bzPlanePts

      • subzones

        private javajs.util.Lst<BZone> subzones

      • isWignerSeitz

        private boolean isWignerSeitz

      • id

        private java.lang.String id

      • index

        private int index

      • color

        private java.lang.String color

      • latticePts

        private javajs.util.Lst<javajs.util.P3> latticePts

      • newLatticePts

        private javajs.util.Lst<javajs.util.P3> newLatticePts

      • newPlanePts

        private javajs.util.Lst<javajs.util.P3> newPlanePts

      • planes

        private javajs.util.Lst<javajs.util.P4> planes

      • newPlanes

        private javajs.util.Lst<javajs.util.P4> newPlanes

      • volume

        private float volume

      • zoneIndex

        private int zoneIndex

      • offset

        private javajs.util.P3 offset

      • center

        private javajs.util.P3 center

      • planesUnused

        private javajs.util.Lst<javajs.util.P4> planesUnused

      • ptsUnused

        private javajs.util.Lst<javajs.util.P3> ptsUnused

      • pmeshes

        private javajs.util.Lst<java.lang.Object> pmeshes

      • areas

        private javajs.util.Lst<java.lang.Double> areas

      • faces

        private javajs.util.Lst<javajs.util.P3[]> faces

      • faceIndices

        private javajs.util.Lst<int[]> faceIndices

      • faceCenters

        private javajs.util.Lst<javajs.util.P3> faceCenters

      • totalArea

        private double totalArea

      • ptInner

        private static javajs.util.P3 ptInner

      • ret

        private java.lang.Object[] ret

      • polyid

        private java.lang.String polyid

      • pts

        private javajs.util.P3[] pts

    • Constructor Detail

      • BZone

        public BZone()

    • Method Detail

      • createBZ

        public void createBZ​(int zone,
                     java.lang.Object[] array,
                     boolean isK,
                     java.lang.String id,
                     float scale)
        Create a Brillouin zone. /// createBZ or createBZ(1, null, false) just the 1st Brillouin zone /// createBZ(n, null, false) just the nth Brillouin zone /// createbZ(0, [a b c alpha beta gamma], false) create a BZ for a given primitive lattice unit cell /// createbZ(0, [a b c alpha beta gamma], true) create a BZ for a given reciprocal lattice unit cell
        Parameters:
        scale -

      • createWS

        public void createWS​(java.lang.String id)
        Create a Wigner-Seitz unitcell centered on {0 0 0}. /// primitive cell is assumed -- user is responsible for unitcell PRIMITIVE /// executed first (unitcell CONVENTIONAL later if desired) /// createWS("p1") for example.

      • createAllBZs

        private void createAllBZs​(int n,
                          boolean discardPrev,
                          java.lang.String id,
                          float scale)
        Starting with 1, build the Brillouin zones as polyhedra, optionally discarding the previous as we go. bNote that even for the 4th Brillouin zone, this is time consuming. If n = -1, then this is a Wigner-Seitz cell

      • createNextBZ

        private void createNextBZ​(BZone zone,
                          BZone zonePrev,
                          java.lang.String id)

      • newSubZone

        private BZone newSubZone​(BZone zone,
                         java.lang.String id,
                         int index)

      • getSubzones

        private void getSubzones​(BZone zone,
                         BZone zonePrev)

      • addBZ

        private void addBZ​(javajs.util.Lst<javajs.util.P4> planes,
                   javajs.util.Lst<javajs.util.P3> pts,
                   javajs.util.Lst<javajs.util.P4> planes0,
                   javajs.util.Lst<javajs.util.P3> pts0,
                   int j)

      • getNewLatticePoints

        private void getNewLatticePoints​(BZone zone)
        Loop through all points, looking for non-excluded points using St. Olaf half-distance sphere test.

      • plane

        private javajs.util.P4 plane​(javajs.util.P3 pt1,
                             javajs.util.P3 pt2,
                             float f)

      • within

        private javajs.util.Lst<javajs.util.P3> within​(float radius,
                                               javajs.util.P3 center,
                                               javajs.util.Lst<javajs.util.P3> pts)

      • newBZ

        private BZone newBZ​(int i)
        initialize a new Brillouin zone

      • bzColor

        private java.lang.String bzColor​(int i)
        give each Brillouin zone a new color

      • getLatticePoints

        private void getLatticePoints​(int n)
        Get the needed lattice points for n Brillouin zones. A calculation is done to ensure that enough points are provided in all directions, which may not be the same number.

      • newPoint

        private javajs.util.P3 newPoint​(int i,
                                int j,
                                int k,
                                javajs.util.P3 pt)

      • cmd

        private void cmd​(java.lang.String cmd)

      • demoBZ

        private void demoBZ​(java.lang.Object[] array,
                    boolean isK)

      • getSubzonePmeshes

        private boolean getSubzonePmeshes​(BZone subzone)
        Loop through all planes, creating a pmesh for each face. We use resolution 0.001 to indicate we only want the minimum number of triangles (that is, starting with two giant triangles, not a grid of small triangles). Also slab each plane by all other planes to form a face.

      • toScript

        private java.lang.String toScript​(javajs.util.P4 p4)

      • getProperty

        private java.lang.Object getProperty​(java.lang.String name,
                                     java.lang.String key)

      • createSubzonePolyhedron

        private void createSubzonePolyhedron​(BZone subzone,
                                     java.lang.String id)
        Generate the polyhedra.

      • faceIndices

        private int[] faceIndices​(javajs.util.P3[] p3s,
                          javajs.util.P3[] pts)

      • closest

        private javajs.util.P3 closest​(javajs.util.P3 center,
                               javajs.util.P3[] ap3)

      • cleanFace

        private javajs.util.P3[] cleanFace​(javajs.util.P3[] face)

      • average

        private javajs.util.P3 average​(javajs.util.P3[] face)

      • join

        private javajs.util.P3[] join​(javajs.util.Lst<javajs.util.P3[]> faces)

      • drawZoneCenters

        private void drawZoneCenters​(BZone zone)

      • drawSubzonePolygons

        private void drawSubzonePolygons​(BZone subzone)

      • finalizeZone

        private void finalizeZone​(BZone zone)
        Finalize a Brillouin zone.