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PairSearch Class Reference

#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 gmx::UpdateGroupsCog *updateGroupsCog, gmx::Range< int > atomRange, real atomDensity, gmx::ArrayRef< const int > 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< PairsearchWorkwork ()
 Returns the list of thread-local work objects.
 

Public Attributes

SearchCycleCounting cycleCounting_
 Cycle counting for measuring components of the search.
 

Constructor & Destructor Documentation

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

Constructor.

Parameters
[in]pbcTypeThe periodic boundary conditions
[in]doTestParticleInsertionWhether test-particle insertion is active
[in]numDDCellsThe number of domain decomposition cells per dimension, without DD nullptr should be passed
[in]zonesThe domain decomposition zone setup, without DD nullptr should be passed
[in]pairlistTypeThe type of tte pair list
[in]haveFepTells whether non-bonded interactions are perturbed
[in]maxNumThreadsThe maximum number of threads used in the search
[in]pinningPolicySets the pinning policy for all buffers used on the GPU

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