Collaboration diagram for gmx::DensityFittingForce::Impl:

Description

Private implementation class for DensityFittingForce.

Public Member Functions
	Impl (const GaussianSpreadKernelParameters::Shape &kernelShapeParameters)
	Construct densityfitting force implementation from spread of function used to generate the density and spread range. More...

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...

Public Attributes
DVec	sigma_
	The width of the Gaussian in lattice spacing units.

IVec	latticeSpreadRange_
	The spread range in lattice points.

std::array < GaussianOn1DLattice, DIM >	gauss1d_
	The three one-dimensional Gaussians that are used in the force calculation.

OuterProductEvaluator	outerProductZY_
	The outer product of a Gaussian along the z and y dimension.

Constructor & Destructor Documentation

gmx::DensityFittingForce::Impl::Impl ( const GaussianSpreadKernelParameters::Shape & kernelShapeParameters )

explicit

Construct densityfitting force implementation from spread of function used to generate the density and spread range.

Parameters

[in] kernelShapeParameters determine the shape of the spreading kernel

RVec gmx::DensityFittingForce::Impl::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

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