Gromacs  2021-beta2-UNCHECKED
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#include "gmxpre.h"
#include "domdec_vsite.h"
#include <cassert>
#include <algorithm>
#include "gromacs/domdec/domdec.h"
#include "gromacs/domdec/domdec_struct.h"
#include "gromacs/domdec/ga2la.h"
#include "gromacs/domdec/hashedmap.h"
#include "gromacs/math/vec.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/pbcutil/ishift.h"
#include "gromacs/topology/ifunc.h"
#include "gromacs/topology/mtop_util.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/gmxassert.h"
#include "domdec_specatomcomm.h"
+ Include dependency graph for domdec_vsite.cpp:


This file implements functions for domdec to use while managing inter-atomic constraints.

Berk Hess


void dd_move_f_vsites (const gmx_domdec_t &dd, gmx::ArrayRef< gmx::RVec > f, gmx::ArrayRef< gmx::RVec > fshift)
 Communicates the virtual site forces, reduces the shift forces when fshift != NULL.
void dd_clear_f_vsites (const gmx_domdec_t &dd, gmx::ArrayRef< gmx::RVec > f)
 Clears the forces for virtual sites.
void dd_move_x_vsites (const gmx_domdec_t &dd, const matrix box, rvec *x)
 Communicates the coordinates involved in virtual sites.
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, gmx::ArrayRef< InteractionList > 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.