Gromacs
2024.4
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#include <gromacs/math/include/gromacs/math/densityfittingforce.h>
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
Classes | |
class | Impl |
Private implementation class for DensityFittingForce. More... | |
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... | |
gmx::DensityFittingForce::DensityFittingForce | ( | const GaussianSpreadKernelParameters::Shape & | kernelShapeParameters | ) |
Construct density fitting force evaluator.
[in] | kernelShapeParameters | the global parameters of the density spreading kernel |
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.
[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 |