gmx::ThreadForceBuffer< ForceBufferElementType > Class Template Reference

#include <gromacs/mdtypes/threaded_force_buffer.h>

Description

template<typename ForceBufferElementType>
class gmx::ThreadForceBuffer< ForceBufferElementType >

Object that holds force and energies buffers plus a mask for a thread.

Template Parameters

ForceBufferElementType

The type for components of the normal force buffer: rvec or rvec4

Public Member Functions
	ThreadForceBuffer (int threadIndex, bool useEnergyTerms, int numEnergyGroups)
	Constructor. More...
void	resizeBufferAndClearMask (int numAtoms)
	Resizes the buffer to numAtoms and clears the mask.
void	addAtomToMask (const int atomIndex)
	Adds atom with index atomIndex for reduction.
void	processMask ()
Index	size () const
	Returns the size of the force buffer in number of atoms.
void	clearForcesAndEnergies ()
	Clears all force and energy buffers.
ArrayRef< ForceBufferElementType >	forceBuffer ()
	Returns an array reference to the force buffer which is aligned for SIMD access.
ArrayRefWithPadding < ForceBufferElementType >	forceBufferWithPadding ()
	Returns an array reference with padding to the force buffer which is aligned for SIMD access. More...
ArrayRef< RVec >	shiftForces ()
	Returns a view of the shift force buffer.
gmx::RVec &	diagonalVirial ()
	Returns a reference to the diagonal virial.
ArrayRef< real >	energyTerms ()
	Returns a view of the energy terms, size F_NRE.
gmx_grppairener_t &	groupPairEnergies ()
	Returns a reference to the energy group pair energies.
EnumerationArray < FreeEnergyPerturbationCouplingType, real > &	dvdl ()
	Returns a reference to the dvdl terms.
ArrayRef< const gmx_bitmask_t >	reductionMask () const
	Returns a const view to the reduction masks.

Static Public Attributes
static constexpr int	s_numReductionBlockBits = 5
	The log2 of the reduction block size.
static constexpr int	s_reductionBlockSize = (1 << s_numReductionBlockBits)
	Force buffer block size in atoms.

Constructor & Destructor Documentation

template<typename ForceBufferElementType >

gmx::ThreadForceBuffer< ForceBufferElementType >::ThreadForceBuffer	(	int	threadIndex,
		bool	useEnergyTerms,
		int	numEnergyGroups
	)

Constructor.

Parameters

[in]	threadIndex	The index of the thread that will fill the buffers in this object
[in]	useEnergyTerms	Whether the list of energy terms will be used
[in]	numEnergyGroups	The number of non-bonded energy groups

Member Function Documentation

template<typename ForceBufferElementType>

ArrayRefWithPadding<ForceBufferElementType> gmx::ThreadForceBuffer< ForceBufferElementType >::forceBufferWithPadding ( )

inline

Returns an array reference with padding to the force buffer which is aligned for SIMD access.

For RVec there is padding of one real for 4-wide SIMD access. For both RVec and rvec4 there is padding up to the block size for use in ThreadedForceBuffer.

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

• src/gromacs/mdtypes/threaded_force_buffer.h
• src/gromacs/mdtypes/threaded_force_buffer.cpp