Module Math

Collaboration diagram for Module Math:

Description

A brief description for Module Math.

Classes
class	gmx::ArrayRefWithPadding< typename >
	Interface to a C array of T (or part of a std container of T), that includes padding that is suitable for the kinds of SIMD operations GROMACS uses. More...

Functions
static void	rvec_add (const rvec a, const rvec b, rvec c)
	Mathematical operations on (deprecated) rvec and matrix classes. More...

Files
file	densityfit.cpp
	Implements density similarity measures and their derivatives.
file	densityfittingforce.cpp
	Implements density fitting forces.
file	exponentialmovingaverage.cpp
	Implements routines to calculate an exponential moving average.
file	functions.cpp
	Implements simple math functions.
file	gausstransform.cpp
	Implements Gaussian function evaluations on lattices and related functionality.
file	arrayrefwithpadding.h
	Declares gmx::ArrayRefWithPadding that refers to memory whose size includes padding for SIMD operations.
file	boxmatrix.h
	Declares routines to operate on 3x3 matrices that are boxes, ie. have zero values in their upper right triangle.
file	coordinatetransformation.h
	Declares coordinate transformation routines.
file	densityfit.h
	Declares density similarity measures and their derivatives.
file	densityfittingforce.h
	Declares classes to calculate density fitting forces.
file	exponentialmovingaverage.h
	Declares an exponential moving average class.
file	gausstransform.h
	Declares Gaussian function evaluations on lattices and related functionality.
file	invertmatrix.h
	Declares routines to invert 3x3 matrices.
file	matrix.h
	Declares special case of 3x3 matrix frequently used, and associated functions.
file	multidimarray.h
	Declares MultiDimArray.
file	neldermead.h
	Declare classes to aid Nelder-Mead downhill simplex optimisation.
file	nrjac.h
	Declares wrapper functions for higher-level matrix functions.
file	optimization.h
	Declare function optimization routines.
file	paddedvector.h
	Declares gmx::PaddedRVecVector.
file	invertmatrix.cpp
	Routines to invert 3x3 matrices.
file	nrjac.cpp
	Defines wrapper functions for higher-level matrix functions.
file	arrayrefwithpadding.cpp
	Tests for gmx::ArrayRefWithPadding.
file	boxmatrix.cpp
	Tests box matrix inversion routines.
file	complex.cpp
	Tests for math operations on complex numbers.
file	coordinatetransformation.cpp
	Tests structure similarity measures rmsd and size-independent rho factor.
file	densityfit.cpp
	Tests density fitting routines.
file	densityfittingforce.cpp
	Tests for the density fitting force.
file	dofit.cpp
	Tests structure similarity measures rmsd and size-independent rho factor.
file	exponentialmovingaverage.cpp
	Tests for the exponential moving average.
file	functions.cpp
	Tests for simple math functions.
file	gausstransform.cpp
	Tests for Gaussian spreading.
file	invertmatrix.cpp
	Tests matrix inversion routines.
file	matrix.cpp
	Tests matrices.
file	multidimarray.cpp
	Tests multidimensional arrays.
file	paddedvector.cpp
	Tests implementation of gmx::PaddedVector.
file	testarrayrefs.h
	Declares functions for comparing views of vector-like data.
file	vectypes.cpp
	Tests various corners of gmx::RVec implementation.
file	functions.h
	Declares simple math functions.

Function Documentation

static void rvec_add ( const rvec  a, const rvec  b, rvec  c  )

inlinestatic

Mathematical operations on (deprecated) rvec and matrix classes.

Todo:

Remove functions as Rvec replaces rvec and BasicMatrix3x3 replaces matrix