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Gromacs
2025.3
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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
![\[ \sum_v D_v \frac{\vec{x_v} - \vec{x}}{\sigma^2} \frac{1}{\sigma^3 \sqrt(2^3*\pi^3)} * \exp(-\frac{(x_v-x)^2}{2 \sigma^2}) \]](form_18.png)
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 |
1.8.5