#include <gromacs/mdtypes/threaded_force_buffer.h>

Description

Class for accumulating and reducing forces and energies on threads in parallel.

Template Parameters

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

Public Member Functions
	ThreadedForceBuffer (int numThreads, bool useEnergyTerms, int numEnergyGroups)
	Constructor. More...

int	numThreadBuffers () const
	Returns the number of thread buffers.

ThreadForceBuffer < ForceBufferElementType > &	threadForceBuffer (int bufferIndex)
	Returns a reference to the buffer object for the thread with index `bufferIndex`.

void	setupReduction ()
	Sets up the reduction, should be called after generating the masks on each thread.

void	reduce (gmx::ForceWithShiftForces forceWithShiftForces, real ener, gmx_grppairener_t *grpp, gmx::ArrayRef< real > dvdl, const gmx::StepWorkload &stepWork, int reductionBeginIndex)
	Reduces forces and energies, as requested by `stepWork`. More...

Constructor & Destructor Documentation

template<typename ForceBufferElementType >

gmx::ThreadedForceBuffer< ForceBufferElementType >::ThreadedForceBuffer	(	int	numThreads,
		bool	useEnergyTerms,
		int	numEnergyGroups
	)

Constructor.

Parameters

[in]	numThreads	The number of threads that will use the buffers and reduce
[in]	useEnergyTerms	Whether the list of energy terms will be used
[in]	numEnergyGroups	The number of non-bonded energy groups

template<typename ForceBufferElementType >

void gmx::ThreadedForceBuffer< ForceBufferElementType >::reduce	(	gmx::ForceWithShiftForces *	forceWithShiftForces,
		real *	ener,
		gmx_grppairener_t *	grpp,
		gmx::ArrayRef< real >	dvdl,
		const gmx::StepWorkload &	stepWork,
		int	reductionBeginIndex
	)

Reduces forces and energies, as requested by stepWork.

The reduction of all output starts at the output from thread reductionBeginIndex, except for the normal force buffer, which always starts at 0.

Buffers that will not be used as indicated by the flags in stepWork are allowed to be nullptr or empty.

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