2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2008, The GROMACS development team.
6 * Copyright (c) 2013,2014,2015,2016,2017,2018, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
37 #ifndef GMX_MDLIB_SHELLFC_H
38 #define GMX_MDLIB_SHELLFC_H
42 #include "gromacs/domdec/dlbtiming.h"
43 #include "gromacs/math/paddedvector.h"
44 #include "gromacs/mdlib/vsite.h"
45 #include "gromacs/timing/wallcycle.h"
48 struct gmx_enerdata_t;
58 /* Initialization function, also predicts the initial shell postions.
60 gmx_shellfc_t *init_shell_flexcon(FILE *fplog,
61 gmx_mtop_t *mtop, int nflexcon,
63 bool usingDomainDecomposition);
65 /* Get the local shell with domain decomposition */
66 void make_local_shells(t_commrec *cr, t_mdatoms *md,
69 /* Optimize shell positions */
70 void relax_shell_flexcon(FILE *log, t_commrec *cr, gmx_bool bVerbose,
71 gmx_int64_t mdstep, t_inputrec *inputrec,
72 gmx_bool bDoNS, int force_flags,
75 gmx_enerdata_t *enerd, t_fcdata *fcd,
76 t_state *state, PaddedRVecVector *f,
79 t_nrnb *nrnb, gmx_wallcycle_t wcycle,
84 double t, rvec mu_tot,
86 DdOpenBalanceRegionBeforeForceComputation ddOpenBalanceRegion,
87 DdCloseBalanceRegionAfterForceComputation ddCloseBalanceRegion);
89 /* Print some final output */
90 void done_shellfc(FILE *fplog, gmx_shellfc_t *shellfc, gmx_int64_t numSteps);