Gromacs
2018.8
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#include "gromacs/mdlib/constr.h"
This file declares functions for domdec to use while managing inter-atomic constraints.
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. | |