Package ffx.numerics.multipole

Class GKSourceSIMD

java.lang.Object
ffx.numerics.multipole.GKSourceSIMD
public class GKSourceSIMD extends Object
The GKSource class generates the source terms for the Generalized Kirkwood version of the tensor recursion.

  • Field Summary

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

  • Constructor Summary

    Constructors
    Constructor
    Description
    GKSourceSIMD(int order, double gc)
    Construct a new GKSource object.

  • Method Summary

    Modifier and Type
    Method
    Description
    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.
    void
    generateSource(GKTensorMode mode, GKMultipoleOrder multipole, DoubleVector r2, DoubleVector ai, DoubleVector aj)
    Generate source terms for the Kirkwood version of the Challacombe et al. recursion.
    protected void
    source(DoubleVector[] work, GKMultipoleOrder multipoleOrder)
    Generate source terms for the Kirkwood version of the Challacombe et al. recursion.

    Methods inherited from class java.lang.Object

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

  • Field Details

    • bn

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

  • Constructor Details

    • GKSourceSIMD

      public GKSourceSIMD(int order, double gc)
      Construct a new GKSource object.
      Parameters:
      order - Recursion order.
      gc - Generalized Kirkwood constant.

  • Method Details

    • source

      protected void source(DoubleVector[] work, GKMultipoleOrder multipoleOrder)
      Generate source terms for the Kirkwood version of the Challacombe et al. recursion.
      Parameters:
      work - The array to store the source terms.
      multipoleOrder - The multipole order.

    • generateSource

      public void generateSource(GKTensorMode mode, GKMultipoleOrder multipole, DoubleVector r2, DoubleVector ai, DoubleVector aj)
      Generate source terms for the Kirkwood version of the Challacombe et al. recursion.
      Parameters:
      mode - The tensor mode.
      multipole - The multipole order.
      r2 - Separation distance squared.
      ai - Born radius of atom i.
      aj - Born radius of atom j.

    • 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.