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

Related Packages

Package	Description
ffx	Force Field X implements fixed charge and polarizable atomic multipole molecular mechanics potentials, local and global optimization, molecular dynamics, free energy differences, etc, with special support for crystal space groups.
ffx.numerics.atomic	The Atomic package has implementations of a double array that can be safely operated on by multiple threads.
ffx.numerics.estimator
ffx.numerics.fft	The FFT package implements 1D and 3D FFTs of real or complex valued data, including SMP parallelization of 3D transforms and convolution using the Parallel Java library.
ffx.numerics.func1d
ffx.numerics.integrate	The Integrate package implements 1D numerical integration.
ffx.numerics.math	The Math package implements complex numbers, a software square root, and vector operations.
ffx.numerics.multipole	The Multipole package computes derivatives of 1/|r| via recursion to arbitrary order using Cartesian multipoles in either a global frame or a quasi-internal frame.
ffx.numerics.optimization	The Optimization package implements the limited-memory Broyden-Fletcher-Goldfarb-Shanno (L-BFGS) algorithm for large-scale multidimensional unconstrained optimization problems.
ffx.numerics.special	The Special package implements special functions including the complex error function (Erf) and the modified Bessel functions.
ffx.numerics.spline	The Spline package implements implements B-splines and Tricubic splines.
ffx.numerics.switching	The Switching package implements univariate switching functions.
ffx.numerics.tornado

Class	Description
Constraint	Defines a set of geometric constraints that must be applied self-consistently.
OptimizationInterface	The OptimizationInterface defines methods required by an optimizer.
Potential	The Potential interface defines methods required by an optimizer or molecular dynamics.
Potential.STATE	Set the state of the Potential to include FAST varying energy terms, SLOW varying energy terms or BOTH.
Potential.VARIABLE_TYPE	Recognized variables currently include Cartesian coordinates and OTHER.