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44 extern void do_edsam(t_inputrec
*ir
,int step
,t_mdatoms
*md
,
45 t_commrec
*cr
,rvec xs
[],rvec v
[],matrix box
,gmx_edsam_t ed
);
46 /* Essential dynamics constraints, called from constrain() */
48 extern gmx_edsam_t
ed_open(int nfile
,t_filenm fnm
[],t_commrec
*cr
);
49 /* Sets the ED input/output filenames, opens output (.edo) file */
51 extern void init_edsam(gmx_mtop_t
*mtop
,t_inputrec
*ir
,t_commrec
*cr
,
52 gmx_edsam_t ed
, rvec x
[], matrix box
);
53 /* Init routine for ED and flooding. Calls init_edi in a loop for every .edi-cycle
54 * contained in the input file, creates a NULL terminated list of t_edpar structures */
56 extern void dd_make_local_ed_indices(gmx_domdec_t
*dd
, gmx_edsam_t ed
,t_mdatoms
*md
);
57 /* Make a selection of the home atoms for the ED groups.
58 * Should be called at every domain decomposition. */
60 extern void do_flood(FILE *log
, t_commrec
*cr
, rvec x
[],rvec force
[], gmx_edsam_t ed
, matrix box
, int step
);
61 /* Flooding - called from do_force() */