Package ffx.openmm

Class TabulatedFunction

java.lang.Object
ffx.openmm.TabulatedFunction
Direct Known Subclasses:
Continuous1DFunction, Continuous2DFunction, Continuous3DFunction, Discrete1DFunction, Discrete2DFunction, Discrete3DFunction
public abstract class TabulatedFunction extends Object
A TabulatedFunction uses a set of tabulated values to define a mathematical function. It can be used by various custom forces.

TabulatedFunction is an abstract class with concrete subclasses for more specific types of functions. There are subclasses for:

  • 1, 2, and 3 dimensional functions. The dimensionality of a function means the number of input arguments it takes.
  • Continuous and discrete functions. A continuous function is interpolated by fitting a natural cubic spline to the tabulated values. A discrete function is only defined for integer values of its arguments (that is, at the tabulated points), and does not try to interpolate between them. Discrete function can be evaluated more quickly than continuous ones.

  • Field Summary

    Fields
    Modifier and Type
    Field
    Description
    protected com.sun.jna.ptr.PointerByReference
    pointer
    The pointer is allocated and deallocated by classes that extend TabulatedFunction.

  • Constructor Summary

    Constructors
    Constructor
    Description
    TabulatedFunction(com.sun.jna.ptr.PointerByReference pointer)
    Constructor for TabulatedFunction.

  • Method Summary

    Modifier and Type
    Method
    Description
    abstract void
    destroy()
    Destroy the tabulated function.
    boolean
    getPeriodic()
    Get the periodicity status of the tabulated function.
    com.sun.jna.ptr.PointerByReference
    getPointer()
    Get the pointer to the OpenMM TabulatedFunction.
    int
    getUpdateCount()
    Get the value of a counter that is updated every time setFunctionParameters() is called.

    Methods inherited from class java.lang.Object

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

  • Field Details

    • pointer

      protected com.sun.jna.ptr.PointerByReference pointer
      The pointer is allocated and deallocated by classes that extend TabulatedFunction.

  • Constructor Details

    • TabulatedFunction

      public TabulatedFunction(com.sun.jna.ptr.PointerByReference pointer)
      Constructor for TabulatedFunction.
      Parameters:
      pointer - Pointer to the OpenMM TabulatedFunction.
      Throws:
      IllegalArgumentException - if the pointer is null.

  • Method Details

    • destroy

      public abstract void destroy()
      Destroy the tabulated function.

    • getPointer

      public com.sun.jna.ptr.PointerByReference getPointer()
      Get the pointer to the OpenMM TabulatedFunction.
      Returns:
      The pointer to the OpenMM TabulatedFunction.

    • getPeriodic

      public boolean getPeriodic()
      Get the periodicity status of the tabulated function.

    • getUpdateCount

      public int getUpdateCount()
      Get the value of a counter that is updated every time setFunctionParameters() is called. This provides a fast way to detect when a function has changed.