gmx::DensityFittingForce Class Reference

#include <gromacs/math/include/gromacs/math/densityfittingforce.h>

Description

Manages evaluation of density-fitting forces for particles that were spread with a kernel.

The density fitting force is the inner product of the derivative of the density-density goodness-of-fit function at all density values and the gradient of the spreading kernel used to simulate the density.

For a discrete Gauss transform spreading kernel and density derivative it is the Gauss transform of a single coordinate, weighted by a distance vector and density derivative at each lattice point

Public Member Functions
	DensityFittingForce (const GaussianSpreadKernelParameters::Shape &kernelShapeParameters)
	Construct density fitting force evaluator. More...
	DensityFittingForce (const DensityFittingForce &other)
	Copy constructor.
DensityFittingForce &	operator= (const DensityFittingForce &other)
	Copy assignment.
	DensityFittingForce (DensityFittingForce &&other) noexcept
	Move constructor.
DensityFittingForce &	operator= (DensityFittingForce &&other) noexcept
	Move assignment.
RVec	evaluateForce (const GaussianSpreadKernelParameters::PositionAndAmplitude &localParameters, basic_mdspan< const float, dynamicExtents3D > densityDerivative)
	Evaluate density-fitting force between a reference density and the density generated by a kernel. More...

Constructor & Destructor Documentation

gmx::DensityFittingForce::DensityFittingForce

(

const GaussianSpreadKernelParameters::Shape &

kernelShapeParameters

)

Construct density fitting force evaluator.

Parameters

[in]

kernelShapeParameters

the global parameters of the density spreading kernel

Member Function Documentation

RVec gmx::DensityFittingForce::evaluateForce	(	const GaussianSpreadKernelParameters::PositionAndAmplitude &	localParameters,
		basic_mdspan< const float, dynamicExtents3D >	densityDerivative
	)

Evaluate density-fitting force between a reference density and the density generated by a kernel.

Implements the equation in the class description.

Parameters

[in]	localParameters	local parameters of the spreading kernel
[in]	densityDerivative	the spatial derivative of the similarity measure between the reference density and a density that was generated using the spreading kernel

Returns

the force that increases the measure of the goodness of fit used to calculate the density derivative

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The documentation for this class was generated from the following files:

• src/gromacs/math/include/gromacs/math/densityfittingforce.h
• src/gromacs/math/densityfittingforce.cpp