Package ffx.xray.scatter

Interface FormFactor

All Known Implementing Classes:
NeutronFormFactor, SolventBinaryFormFactor, SolventGaussFormFactor, SolventPolyFormFactor, XRayFormFactor
public interface FormFactor
FormFactor interface.
Since:
1.0
Author:
Timothy D. Fenn

  • Field Summary

    Fields
    Modifier and Type
    Field
    Description
    static final double[][]
    dUdU11
     
    static final double[][]
    dUdU12
     
    static final double[][]
    dUdU13
     
    static final double[][]
    dUdU22
     
    static final double[][]
    dUdU23
     
    static final double[][]
    dUdU33
     
    static final double
    inverseTwoPI32
     
    static final double
    oneThird
     
    static final double
    twoPI2
     
    static final double[]
    v0
     
    static final double[]
    vx
     
    static final double[]
    vy
     
    static final double[]
    vz
     

  • Method Summary

    Modifier and Type
    Method
    Description
    double
    rho(double f, double lambda, double[] xyz)
    Compute the real space density rho
    void
    rhoGrad(double[] xyz, double dfc, RefinementMode refinementmode)
    Compute the real space gradient
    void
    update(double[] xyz)
    update the coordinates to the current position
    void
    update(double[] xyz, double badd)
    update the coordinates to the current position and Badd

  • Field Details

    • v0

      static final double[] v0

    • vx

      static final double[] vx

    • vy

      static final double[] vy

    • vz

      static final double[] vz

    • dUdU11

      static final double[][] dUdU11

    • dUdU22

      static final double[][] dUdU22

    • dUdU33

      static final double[][] dUdU33

    • dUdU12

      static final double[][] dUdU12

    • dUdU13

      static final double[][] dUdU13

    • dUdU23

      static final double[][] dUdU23

    • twoPI2

      static final double twoPI2
      See Also:

    • inverseTwoPI32

      static final double inverseTwoPI32

    • oneThird

      static final double oneThird
      See Also:

  • Method Details

    • rho

      double rho(double f, double lambda, double[] xyz)
      Compute the real space density rho
      Parameters:
      f - the current density to modify
      lambda - the state variable
      xyz - the requested point for evaluating density
      Returns:
      the real space density value at xyz

    • rhoGrad

      void rhoGrad(double[] xyz, double dfc, RefinementMode refinementmode)
      Compute the real space gradient
      Parameters:
      xyz - the requested point for evaluating gradient
      dfc - the multiplier to apply to the gradient
      refinementmode - RefinementMode determines which gradients will be computed

    • update

      void update(double[] xyz)
      update the coordinates to the current position
      Parameters:
      xyz - an array of double.

    • update

      void update(double[] xyz, double badd)
      update the coordinates to the current position and Badd
      Parameters:
      xyz - an array of double.
      badd - a double.