Gromacs
5.1
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#include "gromacs/legacyheaders/types/commrec_fwd.h"
#include "gromacs/topology/idef.h"
#include "gromacs/topology/topology.h"
This file declares functions for domdec to use while managing virtual sites.
Functions | |
void | dd_clear_local_vsite_indices (gmx_domdec_t *dd) |
Clears the local indices for the virtual site communication setup. | |
int | dd_make_local_vsites (gmx_domdec_t *dd, int at_start, t_ilist *lil) |
Sets up communication and atom indices for all local vsites. | |
void | init_domdec_vsites (gmx_domdec_t *dd, int n_intercg_vsite) |
Initializes the data structures for virtual site communication. | |