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gmx::DensityFittingForce::Impl Class Reference
+ 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]kernelShapeParametersdetermine the shape of the spreading kernel

Member Function Documentation

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]localParameterslocal parameters of the spreading kernel
[in]densityDerivativethe 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: