Package ffx.numerics


@ParametersAreNonnullByDefault package ffx.numerics
The Numerics package has support for atomic double arrays, FFTs (1D and 3D), numerical integration (1D), complex numbers, vector operations, multipole tensors, multi-dimensional optimization, special functions, splines and switching functions.
Since:
1.0
Author:
Michael J. Schnieders
  • Class
    Description
    Defines a set of geometric constraints that must be applied self-consistently.
    The OptimizationInterface defines methods required by an optimizer.
    The Potential interface defines methods required by an optimizer or molecular dynamics.
    Set the state of the Potential to include FAST varying energy terms, SLOW varying energy terms or BOTH.
    Recognized variables currently include Cartesian coordinates and OTHER.