Package ffx.numerics.multipole

Class GKSource

java.lang.Object
ffx.numerics.multipole.GKSource
public class GKSource extends Object

  • Nested Class Summary

    Nested Classes
    Modifier and Type
    Class
    Description
    static enum 
    GKSource.GK_MULTIPOLE_ORDER
    The GK tensor can be constructed for a monopole potential (GB), a dipole potential or a quadrupole potential.
    static enum 
    GKSource.GK_TENSOR_MODE
    The "mode" for the tensor (either POTENTIAL or BORN).

  • Field Summary

    Fields
    Modifier and Type
    Field
    Description
    protected final double[]
    bn
    Chain rule terms from differentiating zeroth order born radii auxiliary functions (bn0) with respect to Ai or Aj.

  • Constructor Summary

    Constructors
    Constructor
    Description
    GKSource(int order, double gc)
     

  • Method Summary

    Modifier and Type
    Method
    Description
    protected static double[]
    anmc(int n)
    Return coefficients needed when taking derivatives of auxiliary functions.
    protected void
    bn(int n)
    Compute the function b, which are chain rule terms from differentiating zeroth order auxiliary functions (an0) with respect to Ai or Aj.
    static double
    cn(int n, double Eh, double Es)
    Compute the Kirkwood dielectric function for a multipole of order n.
    void
    generateSource(GKSource.GK_TENSOR_MODE mode, GKSource.GK_MULTIPOLE_ORDER multipole, double r2, double ai, double aj)
    Generate source terms for the Kirkwood version of the Challacombe et al.
    static double
    selfEnergy(PolarizableMultipole polarizableMultipole, double ai, double Eh, double Es)
     
    protected void
    source(double[] work, GKSource.GK_MULTIPOLE_ORDER multipoleOrder)
    Generate source terms for the Kirkwood version of the Challacombe et al.

    Methods inherited from class java.lang.Object

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

  • Field Details

    • bn

      protected final double[] bn
      Chain rule terms from differentiating zeroth order born radii auxiliary functions (bn0) with respect to Ai or Aj.

  • Constructor Details

    • GKSource

      public GKSource(int order, double gc)

  • Method Details

    • source

      protected void source(double[] work, GKSource.GK_MULTIPOLE_ORDER multipoleOrder)
      Generate source terms for the Kirkwood version of the Challacombe et al. recursion.

    • generateSource

      public void generateSource(GKSource.GK_TENSOR_MODE mode, GKSource.GK_MULTIPOLE_ORDER multipole, double r2, double ai, double aj)
      Generate source terms for the Kirkwood version of the Challacombe et al. recursion.

    • bn

      protected void bn(int n)
      Compute the function b, which are chain rule terms from differentiating zeroth order auxiliary functions (an0) with respect to Ai or Aj.
      Parameters:
      n - Multipole order.

    • anmc

      protected static double[] anmc(int n)
      Return coefficients needed when taking derivatives of auxiliary functions.
      Parameters:
      n - Multipole order.
      Returns:
      Returns coefficients needed when taking derivatives of auxiliary functions.

    • cn

      public static double cn(int n, double Eh, double Es)
      Compute the Kirkwood dielectric function for a multipole of order n.
      Parameters:
      n - Multipole order.
      Eh - Homogeneous dielectric.
      Es - Solvent dielectric.
      Returns:
      Returns (n+1)*(Eh-Es)/((n+1)*Es + n*Eh)) / Eh.

    • selfEnergy

      public static double selfEnergy(PolarizableMultipole polarizableMultipole, double ai, double Eh, double Es)