partition.h File Reference

#include <cstdint>
#include <cstdio>
#include "gromacs/math/vectypes.h"
#include "gromacs/utility/real.h"

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Description

This file declares functions for mdrun to call to make a new domain decomposition, and check it.

Author

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

Classes
class	gmx::ArrayRef< typename >
	STL-like interface to a C array of T (or part of a std container of T). More...

Functions
bool	gmx::check_grid_jump (int64_t step, const gmx_domdec_t *dd, real cutoff, const gmx_ddbox_t *ddbox, bool bFatal)
	Check whether the DD grid has moved too far for correctness.
void	gmx::print_dd_statistics (const t_commrec *cr, const t_inputrec &inputrec, FILE *fplog)
	Print statistics for domain decomposition communication.
void	gmx::dd_partition_system (FILE *fplog, const gmx::MDLogger &mdlog, int64_t step, const t_commrec *cr, bool bMainState, t_state *state_global, const gmx_mtop_t &top_global, const t_inputrec &inputrec, const MDModulesNotifiers &mdModulesNotifiers, gmx::ImdSession *imdSession, pull_t *pull_work, t_state *state_local, gmx::ForceBuffers *f, gmx::MDAtoms *mdAtoms, gmx_localtop_t *top_local, t_forcerec *fr, gmx::VirtualSitesHandler *vsite, gmx::Constraints *constr, t_nrnb *nrnb, gmx_wallcycle *wcycle, bool bVerbose)
	TODO Remove fplog when group scheme and charge groups are gone. More...