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.
DensityFittingAmplitudeLookup &	operator= (const DensityFittingAmplitudeLookup &other)
	Copy assignment.
	DensityFittingAmplitudeLookup (DensityFittingAmplitudeLookup &&other) noexcept
	Move constructor.
DensityFittingAmplitudeLookup &	operator= (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]	chargeA	Atom charges
[in]	massT	Atom masses.
[in]	localIndex	the local atom indices

Returns

amplitudes

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

• src/gromacs/applied_forces/densityfitting/densityfittingamplitudelookup.h
• src/gromacs/applied_forces/densityfitting/densityfittingamplitudelookup.cpp