Gromacs
2024.4
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This file declares functions for domdec to use while managing inter-atomic constraints.
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 int64_t > atomInfo, gmx::Constraints *constr, int nrec, gmx::ArrayRef< 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. | |