domdec_constraints.h File Reference

#include "gromacs/mdlib/constr.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

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, const int *cginfo, gmx_constr_t constr, int nrec, struct t_ilist *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.