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47 void do_edsam(t_inputrec *ir, gmx_int64_t step,
48 t_commrec *cr, rvec xs[], rvec v[], matrix box, gmx_edsam_t ed);
49 /* Essential dynamics constraints, called from constrain() */
51 gmx_edsam_t ed_open(int natoms, edsamstate_t *EDstate, int nfile, const t_filenm fnm[],
52 unsigned long Flags, const output_env_t oenv, t_commrec *cr);
53 /* Sets the ED input/output filenames, opens output file */
55 void init_edsam(gmx_mtop_t *mtop, t_inputrec *ir, t_commrec *cr,
56 gmx_edsam_t ed, rvec x[], matrix box, edsamstate_t *edsamstate);
57 /* Init routine for ED and flooding. Calls init_edi in a loop for every .edi-cycle
58 * contained in the input file, creates a NULL terminated list of t_edpar structures */
60 void dd_make_local_ed_indices(gmx_domdec_t *dd, gmx_edsam_t ed);
61 /* Make a selection of the home atoms for the ED groups.
62 * Should be called at every domain decomposition. */
64 void do_flood(t_commrec *cr, t_inputrec *ir, rvec x[], rvec force[], gmx_edsam_t ed,
65 matrix box, gmx_int64_t step, gmx_bool bNS);
66 /* Flooding - called from do_force() */