pairsearch.h File Reference

#include <memory>
#include <vector>
#include "gromacs/domdec/domdec.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/nbnxm/atomdata.h"
#include "gromacs/timing/cyclecounter.h"
#include "gromacs/utility/alignedallocator.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/real.h"
#include "gridset.h"
#include "pairlist.h"

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Description

Declares the PairSearch class and helper structs.

The PairSearch class holds the domain setup, the search grids and helper object for the pair search. It manages the search work. The actual gridding and pairlist generation is performeed by the GridSet/Grid and PairlistSet/Pairlist classes, respectively.

Author

Berk Hess hess@.nosp@m.kth..nosp@m.se

Classes
class	nbnxn_cycle_t
	Local cycle count struct for profiling. More...
struct	SearchCycleCounting
	Struct for collecting detailed cycle counts for the search. More...
struct	PairsearchWork
	Thread-local work struct, contains working data for Grid. More...
class	PairSearch
	Main pair-search struct, contains the grid(s), not the pair-list(s) More...

Typedefs
template<class T >
using	AlignedVector = std::vector< T, gmx::AlignedAllocator< T >>
	Convenience declaration for an std::vector with aligned memory.

Enumerations
enum	{ enbsCCgrid, enbsCCsearch, enbsCCcombine, enbsCCnr }
	Local cycle count enum for profiling different parts of search.