Package org.jmol.util

Class Modulation

java.lang.Object
org.jmol.util.Modulation
public class Modulation extends Object
A class to allow for more complex vibrations and associated phenomena, such as modulated crystals, including Fourier series, Crenel functions, and sawtooth functions
Author:
Bob Hanson hansonr@stolaf.edu 8/8/2013

  • Field Details

    • TWOPI

      private static final double TWOPI
      See Also:

    • qCoefs

      private double[] qCoefs

    • a1

      private double a1

    • a2

      private double a2

    • center

      private double center

    • left

      private double left

    • order

      private int order

    • axis

      private char axis

    • type

      private final char type

    • params

      private double[] params

    • utens

      private String utens

    • delta2

      private double delta2

    • TYPE_DISP_FOURIER

      public static final char TYPE_DISP_FOURIER
      See Also:

    • TYPE_SPIN_FOURIER

      public static final char TYPE_SPIN_FOURIER
      See Also:

    • TYPE_SPIN_SAWTOOTH

      public static final char TYPE_SPIN_SAWTOOTH
      See Also:

    • TYPE_DISP_SAWTOOTH

      public static final char TYPE_DISP_SAWTOOTH
      See Also:

    • TYPE_OCC_FOURIER

      public static final char TYPE_OCC_FOURIER
      See Also:

    • TYPE_OCC_CRENEL

      public static final char TYPE_OCC_CRENEL
      See Also:

    • TYPE_U_FOURIER

      public static final char TYPE_U_FOURIER
      See Also:

    • TYPE_DISP_LEGENDRE

      public static final char TYPE_DISP_LEGENDRE
      See Also:

    • TYPE_U_LEGENDRE

      public static final char TYPE_U_LEGENDRE
      See Also:

    • legendre

      static double[][] legendre

  • Constructor Details

    • Modulation

      public Modulation(char axis, char type, double[] params, String utens, double[] qCoefs)
      Each atomic modulation involves a fractional coordinate wave vector q, a Fourier power n, a modulation axis (x, y, or, z), and specified parameters that depend upon the type of function. Types supported: Fourier [csin, ccos] Legendre [center, width, coeff, order] Crenel [center, width, amplitude] Sawtooth [center, width, amplitude]
      Parameters:
      axis -
      type -
      params -
      utens - TODO
      qCoefs -

  • Method Details

    • apply

      void apply(ModulationSet ms, double[][] t)
      Parameters:
      ms -
      t - -- Vector of coordinates for [x4, x5, x6, ...]

    • range

      private boolean range(double x4)
      Check that left < x4 < right, but allow for folding
      Parameters:
      x4 -
      Returns:
      true only if x4 is in the (possibly folded) range of left and right

    • getInfo

      public Hashtable<String,Object> getInfo()

    • calcLegendre

      void calcLegendre(int m)

    • toString

      public String toString()
      Overrides:
      toString in class Object