Gromacs
2024.4
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#include "gmxpre.h"
#include "gromacs/nbnxm/exclusionchecker.h"
#include "gromacs/gmxlib/network.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/mdtypes/observablesreducer.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/fatalerror.h"
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... | |
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static |
Compute the number of exclusions involving perturbed atoms.
[in] | mtop | The global system topology |