Gromacs  2020.4
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
List of all members | Public Member Functions | Public Attributes
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)
 

Public Attributes

DVec sigma_
 The width of the Gaussian in lattice spacing units.
 
IVec latticeSpreadRange_
 The spread range in lattice points.
 
std::array
< GaussianOn1DLattice, 3 > 
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 
)


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