src/gromacs/mdlib/shellfc.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
   5  * Copyright (c) 2001-2008, The GROMACS development team.
   6  * Copyright (c) 2013,2014,2015,2016,2017,2018,2019, 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.
  10  *
  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.
  15  *
  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.
  20  *
  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.
  25  *
  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.
  33  *
  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.
  36  */
  37 #ifndef GMX_MDLIB_SHELLFC_H
  38 #define GMX_MDLIB_SHELLFC_H
  39
  40 #include <cstdio>
  41
  42 #include "gromacs/math/arrayrefwithpadding.h"
  43 #include "gromacs/mdlib/vsite.h"
  44 #include "gromacs/timing/wallcycle.h"
  45
  46 class DDBalanceRegionHandler;
  47 struct gmx_enerdata_t;
  48 struct gmx_enfrot;
  49 struct SimulationGroups;
  50 struct gmx_multisim_t;
  51 struct gmx_shellfc_t;
  52 struct gmx_mtop_t;
  53 struct t_forcerec;
  54 struct t_fcdata;
  55 struct t_graph;
  56 struct t_inputrec;
  57 class t_state;
  58
  59 namespace gmx
  60 {
  61 class Constraints;
  62 class PpForceWorkload;
  63 }
  64
  65 /* Initialization function, also predicts the initial shell postions.
  66  */
  67 gmx_shellfc_t *init_shell_flexcon(FILE *fplog,
  68                                   const gmx_mtop_t *mtop, int nflexcon,
  69                                   int nstcalcenergy,
  70                                   bool usingDomainDecomposition);
  71
  72 /* Get the local shell with domain decomposition */
  73 void make_local_shells(const t_commrec *cr,
  74                        const t_mdatoms *md,
  75                        gmx_shellfc_t   *shfc);
  76
  77 /* Optimize shell positions */
  78 void relax_shell_flexcon(FILE                                            *log,
  79                          const t_commrec                                 *cr,
  80                          const gmx_multisim_t                            *ms,
  81                          gmx_bool                                         bVerbose,
  82                          gmx_enfrot                                      *enforcedRotation,
  83                          int64_t                                          mdstep,
  84                          const t_inputrec                                *inputrec,
  85                          gmx_bool                                         bDoNS,
  86                          int                                              force_flags,
  87                          gmx_localtop_t                                  *top,
  88                          gmx::Constraints                                *constr,
  89                          gmx_enerdata_t                                  *enerd,
  90                          t_fcdata                                        *fcd,
  91                          t_state                                         *state,
  92                          gmx::ArrayRefWithPadding<gmx::RVec>              f,
  93                          tensor                                           force_vir,
  94                          const t_mdatoms                                 *md,
  95                          t_nrnb                                          *nrnb,
  96                          gmx_wallcycle_t                                  wcycle,
  97                          t_graph                                         *graph,
  98                          const SimulationGroups                          *groups,
  99                          gmx_shellfc_t                                   *shfc,
 100                          t_forcerec                                      *fr,
 101                          gmx::PpForceWorkload                            *ppForceWorkload,
 102                          double                                           t,
 103                          rvec                                             mu_tot,
 104                          const gmx_vsite_t                               *vsite,
 105                          const DDBalanceRegionHandler                    &ddBalanceRegionHandler);
 106
 107 /* Print some final output */
 108 void done_shellfc(FILE *fplog, gmx_shellfc_t *shellfc, int64_t numSteps);
 109
 110 #endif