domdec_constraints.h File Reference

#include <cstdint>
#include <memory>
#include <vector>
#include "gromacs/domdec/hashedmap.h"
#include "gromacs/topology/ifunc.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/enumerationhelpers.h"

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Description

This file declares functions for domdec to use while managing inter-atomic constraints.

Author

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

Classes
struct	gmx_domdec_constraints_t
	Struct used during constraint setup with domain decomposition. More...

Functions
void	dd_clear_local_constraint_indices (gmx_domdec_t *dd)
	Clears the local indices for the constraint communication setup.
int	dd_make_local_constraints (struct gmx_domdec_t *dd, int at_start, const struct gmx_mtop_t &mtop, gmx::ArrayRef< const int32_t > atomInfo, gmx::Constraints *constr, int nrec, gmx::EnumerationArray< InteractionFunction, InteractionList > &il_local)
	Sets up communication and atom indices for all local+connected constraints.
void	init_domdec_constraints (gmx_domdec_t *dd, const gmx_mtop_t &mtop)
	Initializes the data structures for constraint communication.