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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
coulombEnergiesBuffer of Coulomb energies to accumulate to, should have size 1
vdwEnergiesBuffer of VdW energies to accumulate to, should have size 1

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