gmx::EnergyAccumulator< false, true > Class Template Reference

#include <gromacs/nbnxm/simd_energy_accumulator.h>

Description

template<>
class gmx::EnergyAccumulator< false, true >

Specialized energy accumulator class for energy accumulation without energy groups.

Note that this specialization accumulates over each j-list to internal buffers with an entry per i-particle and then reduces to the final buffers. This is done as to mimimize the rounding errors in the reductions.

Public Member Functions
void	clearEnergies ()
	Clears all energy buffers and sets the energy group indices for the j-clusters.
void	getEnergies (ArrayRef< real > coulombEnergies, ArrayRef< real > vdwEnergies) const
	Returns the internally stored energies in the output buffers. More...

Member Function Documentation

void gmx::EnergyAccumulator< false, true >::getEnergies	(	ArrayRef< real >	coulombEnergies,
		ArrayRef< real >	vdwEnergies
	)		const

Returns the internally stored energies in the output buffers.

Parameters

coulombEnergies	Buffer of Coulomb energies to accumulate to, should have size 1
vdwEnergies	Buffer of VdW energies to accumulate to, should have size 1

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

• src/gromacs/nbnxm/simd_energy_accumulator.h
• src/gromacs/nbnxm/simd_energy_accumulator.cpp