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 gmx::UpdateGroupsCog updateGroupsCog, gmx::Range< int > atomRange, real atomDensity, gmx::ArrayRef< const int64_t > atomInfo, gmx::ArrayRef< const gmx::RVec > x, int numAtomsMoved, const int move, nbnxn_atomdata_t *nbat)
	Puts the atoms in `ddZone` on the grid and copies the coordinates to `nbat`.

	PairSearch (PbcType pbcType, bool doTestParticleInsertion, const ivec numDDCells, const gmx_domdec_zones_t zones, PairlistType pairlistType, bool haveFep, int maxNumThreads, gmx::PinningPolicy pinningPolicy)
	Constructor. More...

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

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

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

gmx::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

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 tte pair list
[in]	haveFep	Tells whether non-bonded interactions are perturbed
[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: