Merge branch 'master' of git://git.gromacs.org/gromacs
[gromacs/adressmacs.git] / include / edsam.h
blobd33c52ad2446d2fb07e222055f75f74d9cb059c1
1 /*
2 *
3 * This source code is part of
4 *
5 * G R O M A C S
6 *
7 * GROningen MAchine for Chemical Simulations
8 *
9 * VERSION 3.2.0
10 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
11 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
12 * Copyright (c) 2001-2004, The GROMACS development team,
13 * check out http://www.gromacs.org for more information.
15 * This program is free software; you can redistribute it and/or
16 * modify it under the terms of the GNU General Public License
17 * as published by the Free Software Foundation; either version 2
18 * of the License, or (at your option) any later version.
20 * If you want to redistribute modifications, please consider that
21 * scientific software is very special. Version control is crucial -
22 * bugs must be traceable. We will be happy to consider code for
23 * inclusion in the official distribution, but derived work must not
24 * be called official GROMACS. Details are found in the README & COPYING
25 * files - if they are missing, get the official version at www.gromacs.org.
27 * To help us fund GROMACS development, we humbly ask that you cite
28 * the papers on the package - you can find them in the top README file.
30 * For more info, check our website at http://www.gromacs.org
32 * And Hey:
33 * Gromacs Runs On Most of All Computer Systems
36 #ifndef _edsam_h
37 #define _edsam_h
39 #include "typedefs.h"
41 #ifdef __cplusplus
42 extern "C" {
43 #endif
45 void do_edsam(t_inputrec *ir,gmx_large_int_t step,t_mdatoms *md,
46 t_commrec *cr,rvec xs[],rvec v[],matrix box,gmx_edsam_t ed);
47 /* Essential dynamics constraints, called from constrain() */
49 gmx_edsam_t ed_open(int nfile,const t_filenm fnm[],unsigned long Flags,t_commrec *cr);
50 /* Sets the ED input/output filenames, opens output (.edo) file */
52 void init_edsam(gmx_mtop_t *mtop,t_inputrec *ir,t_commrec *cr,
53 gmx_edsam_t ed, rvec x[], matrix box);
54 /* Init routine for ED and flooding. Calls init_edi in a loop for every .edi-cycle
55 * contained in the input file, creates a NULL terminated list of t_edpar structures */
57 void dd_make_local_ed_indices(gmx_domdec_t *dd, gmx_edsam_t ed);
58 /* Make a selection of the home atoms for the ED groups.
59 * Should be called at every domain decomposition. */
61 void do_flood(FILE *log, t_commrec *cr, rvec x[],rvec force[], gmx_edsam_t ed,
62 matrix box, gmx_large_int_t step);
63 /* Flooding - called from do_force() */
65 #ifdef __cplusplus
67 #endif
69 #endif /* _edsam_h */