#include <gromacs/nbnxm/pairsearch.h>

Description

Main pair-search struct, contains the grid(s), not the pair-list(s)

Public Member Functions
void	putOnGrid (const matrix box, int ddZone, const rvec lowerCorner, const rvec upperCorner, const UpdateGroupsCog updateGroupsCog, Range< int > atomRange, const int numAtomsWithoutFillers, const real atomDensity, ArrayRef< const int32_t > atomInfo, ArrayRef< const RVec > x, const int move, nbnxn_atomdata_t *nbat)
	Puts the atoms in `ddZone` on the grid and copies the coordinates to `nbat`.

void	setNonLocalGrid (int gridIndex, int zone, const GridDimensions &gridDimensions, ArrayRef< const std::pair< int, int >> columns, ArrayRef< const int32_t > atomInfo, ArrayRef< const RVec > x, nbnxn_atomdata_t *nbat)

	PairSearch (PbcType pbcType, bool doTestParticleInsertion, const IVec numDDCells, const DomdecZones zones, PairlistType pairlistType, bool haveFep, bool localAtomOrderMatchesNbnxmOrder, int maxNumThreads, PinningPolicy pinningPolicy)
	Constructor. More...

void	setLocalAtomOrder ()
	Sets the order of the local atoms to the order grid atom ordering.

const GridSet &	gridSet () const
	Returns the set of search grids.

ArrayRef< const PairsearchWork >	work () const
	Returns the list of thread-local work objects.

ArrayRef< PairsearchWork >	work ()
	Returns the list of thread-local work objects.

Public Attributes
SearchCycleCounting	cycleCounting_
	Cycle counting for measuring components of the search.

Constructor & Destructor Documentation

gmx::PairSearch::PairSearch	(	PbcType	pbcType,
		bool	doTestParticleInsertion,
		const IVec *	numDDCells,
		const DomdecZones *	zones,
		PairlistType	pairlistType,
		bool	haveFep,
		bool	localAtomOrderMatchesNbnxmOrder,
		int	maxNumThreads,
		PinningPolicy	pinningPolicy
	)

Constructor.

Parameters

[in]	pbcType	The periodic boundary conditions
[in]	doTestParticleInsertion	Whether test-particle insertion is active
[in]	numDDCells	The number of domain decomposition cells per dimension, without DD nullptr should be passed
[in]	zones	The domain decomposition zone setup, without DD nullptr should be passed
[in]	pairlistType	The type of the pair list
[in]	haveFep	Tells whether non-bonded interactions are perturbed
[in]	localAtomOrderMatchesNbnxmOrder	Whether the local atom order should match the NBNxM order
[in]	maxNumThreads	The maximum number of threads used in the search
[in]	pinningPolicy	Sets the pinning policy for all buffers used on the GPU

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