#include <gromacs/nbnxm/simd_coulomb_functions.h>

Description

Specialized calculator for Ewald using tabulated functions.

Public Member Functions
	CoulombCalculator (const interaction_const_t &ic)

real	selfEnergy () const
	Returns the self energy.

template<int nR>
std::array< SimdReal, nR >	force (const std::array< SimdReal, nR > &rSquaredV, const std::array< SimdReal, nR > &rInvV, const std::array< SimdReal, nR > &rInvExclV, const std::array< SimdBool, nR > gmx_unused &withinCutoffV)
	Returns the force. More...

template<int nR, std::size_t energySize>
void	forceAndCorrectionEnergy (const std::array< SimdReal, nR > &rSquaredV, const std::array< SimdReal, nR > &rInvV, const std::array< SimdReal, nR > &rInvExclV, const std::array< SimdBool, nR > gmx_unused &withinCutoffV, std::array< SimdReal, nR > &forceV, std::array< SimdReal, energySize > &correctionEnergyV)
	Computes the Coulomb force and the Ewald reciprocal pot correction energy. More...

Member Function Documentation

template<int nR>

std::array<SimdReal, nR> gmx::CoulombCalculator< KernelCoulombType::EwaldTabulated >::force	(	const std::array< SimdReal, nR > &	rSquaredV,
		const std::array< SimdReal, nR > &	rInvV,
		const std::array< SimdReal, nR > &	rInvExclV,
		const std::array< SimdBool, nR > gmx_unused &	withinCutoffV
	)

inline

Returns the force.

Parameters

[in]	rSquaredV	The distance squared
[in]	rInvV	1/r, should be 0 for pairs beyond the cut-off
[in]	rInvExclV	1/r, should be 0 for pairs beyond the cut-off and for excluded pairs
[in]	withinCutoffV	Mask which tells whether pairs are within the cut-off

template<int nR, std::size_t energySize>

void gmx::CoulombCalculator< KernelCoulombType::EwaldTabulated >::forceAndCorrectionEnergy	(	const std::array< SimdReal, nR > &	rSquaredV,
		const std::array< SimdReal, nR > &	rInvV,
		const std::array< SimdReal, nR > &	rInvExclV,
		const std::array< SimdBool, nR > gmx_unused &	withinCutoffV,
		std::array< SimdReal, nR > &	forceV,
		std::array< SimdReal, energySize > &	correctionEnergyV
	)

inline

Computes the Coulomb force and the Ewald reciprocal pot correction energy.

Parameters

[in]	rSquaredV	The distance squared
[in]	rInvV	1/r, should be 0 for pairs beyond the cut-off
[in]	rInvExclV	1/r, should be 0 for pairs beyond the cut-off and for excluded pairs
[in]	withinCutoffV	Not used
[out]	forceV	Force, does not need to be masked for cut-off and exclusions
[out]	correctionEnergyV	Ewald correction energy, needs to be masked for cut-off

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