Gromacs
2020.4
|
#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"
This file implements functions for domdec to use while managing inter-atomic constraints.
Functions | |
void | dd_move_f_vsites (gmx_domdec_t *dd, rvec *f, rvec *fshift) |
Communicates the virtual site forces, reduces the shift forces when fshift != NULL. | |
void | dd_clear_f_vsites (gmx_domdec_t *dd, rvec *f) |
Clears the forces for virtual sites. | |
void | dd_move_x_vsites (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, 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. | |