Gromacs  2024.1
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gmx::DensityFittingAmplitudeLookup Class Reference

#include <gromacs/applied_forces/densityfitting/densityfittingamplitudelookup.h>

Description

Class that translates atom properties into amplitudes.

Public Member Functions

 DensityFittingAmplitudeLookup (const DensityFittingAmplitudeMethod &method)
 Construct force provider for density fitting from its parameters.
 
 DensityFittingAmplitudeLookup (const DensityFittingAmplitudeLookup &other)
 Copy constructor.
 
DensityFittingAmplitudeLookupoperator= (const DensityFittingAmplitudeLookup &other)
 Copy assignment.
 
 DensityFittingAmplitudeLookup (DensityFittingAmplitudeLookup &&other) noexcept
 Move constructor.
 
DensityFittingAmplitudeLookupoperator= (DensityFittingAmplitudeLookup &&other) noexcept
 Move assignment.
 
const std::vector< real > & operator() (ArrayRef< const real > chargeA, ArrayRef< const real > massT, ArrayRef< const int > localIndex)
 Return the amplitudes for spreading atoms of a given local index. More...
 

Member Function Documentation

const std::vector< real > & gmx::DensityFittingAmplitudeLookup::operator() ( ArrayRef< const real chargeA,
ArrayRef< const real massT,
ArrayRef< const int >  localIndex 
)

Return the amplitudes for spreading atoms of a given local index.

Parameters
[in]chargeAAtom charges
[in]massTAtom masses.
[in]localIndexthe local atom indices
Returns
amplitudes

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