exclusionchecker.cpp File Reference

#include "gmxpre.h"
#include "gromacs/nbnxm/exclusionchecker.h"
#include <functional>
#include <utility>
#include <vector>
#include "gromacs/gmxlib/network.h"
#include "gromacs/mdtypes/observablesreducer.h"
#include "gromacs/topology/atoms.h"
#include "gromacs/topology/idef.h"
#include "gromacs/topology/ifunc.h"
#include "gromacs/topology/mtop_util.h"
#include "gromacs/topology/topology.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/gmxassert.h"
#include "gromacs/utility/listoflists.h"
#include "gromacs/utility/mpicomm.h"

Include dependency graph for exclusionchecker.cpp:

Description

This file defines functions to reduce and check exclusion counts.

Classes
class	ExclusionChecker::Impl
	Data to help check local topology construction. More...

Functions
static int	computeNumGlobalPerturbedExclusions (const gmx_mtop_t &mtop)
	Compute the number of exclusions involving perturbed atoms. More...

Function Documentation

static int computeNumGlobalPerturbedExclusions ( const gmx_mtop_t &  mtop )

static

Compute the number of exclusions involving perturbed atoms.

Parameters

[in]

mtop

The global system topology

Returns

the total number of exclusions exclusions (one-way) that involve at least one perturbed atom, including self-exclusions.