src/gromacs/mdlib/force.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) 2001-2004, 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_FORCE_H
  38 #define GMX_MDLIB_FORCE_H
  39
  40 #include "gromacs/math/arrayrefwithpadding.h"
  41 #include "gromacs/math/vectypes.h"
  42 #include "gromacs/utility/arrayref.h"
  43
  44 class DDBalanceRegionHandler;
  45 struct gmx_edsam;
  46 struct gmx_enerdata_t;
  47 struct gmx_enfrot;
  48 struct SimulationGroups;
  49 struct gmx_grppairener_t;
  50 struct gmx_localtop_t;
  51 struct gmx_multisim_t;
  52 struct gmx_vsite_t;
  53 struct gmx_wallcycle;
  54 class history_t;
  55 struct t_blocka;
  56 struct t_commrec;
  57 struct t_fcdata;
  58 struct t_forcerec;
  59 struct t_graph;
  60 struct t_idef;
  61 struct t_inputrec;
  62 struct t_lambda;
  63 struct t_mdatoms;
  64 struct t_nrnb;
  65
  66 namespace gmx
  67 {
  68 class Awh;
  69 class PpForceWorkload;
  70 class ForceWithVirial;
  71 class MDLogger;
  72 }
  73
  74 void init_enerdata(int ngener, int n_lambda, gmx_enerdata_t *enerd);
  75 /* Intializes the energy storage struct */
  76
  77 void destroy_enerdata(gmx_enerdata_t *enerd);
  78 /* Free all memory associated with enerd */
  79
  80 void reset_foreign_enerdata(gmx_enerdata_t *enerd);
  81 /* Resets only the foreign energy data */
  82
  83 void reset_enerdata(gmx_enerdata_t *enerd);
  84 /* Resets the energy data */
  85
  86 void sum_epot(gmx_grppairener_t *grpp, real *epot);
  87 /* Locally sum the non-bonded potential energy terms */
  88
  89 void sum_dhdl(gmx_enerdata_t *enerd, gmx::ArrayRef<const real> lambda, t_lambda *fepvals);
  90 /* Sum the free energy contributions */
  91
  92 void do_force(FILE                                            *log,
  93               const t_commrec                                 *cr,
  94               const gmx_multisim_t                            *ms,
  95               const t_inputrec                                *inputrec,
  96               gmx::Awh                                        *awh,
  97               gmx_enfrot                                      *enforcedRotation,
  98               int64_t                                          step,
  99               t_nrnb                                          *nrnb,
 100               gmx_wallcycle                                   *wcycle,
 101               // TODO top can be const when the group scheme no longer
 102               // builds exclusions during neighbor searching within
 103               // do_force_cutsGROUP.
 104               gmx_localtop_t                                  *top,
 105               const SimulationGroups                          *groups,
 106               matrix                                           box,
 107               gmx::ArrayRefWithPadding<gmx::RVec>              coordinates,
 108               history_t                                       *hist,
 109               gmx::ArrayRefWithPadding<gmx::RVec>              force,
 110               tensor                                           vir_force,
 111               const t_mdatoms                                 *mdatoms,
 112               gmx_enerdata_t                                  *enerd,
 113               t_fcdata                                        *fcd,
 114               gmx::ArrayRef<real>                              lambda,
 115               t_graph                                         *graph,
 116               t_forcerec                                      *fr,
 117               gmx::PpForceWorkload                            *ppForceWorkload,
 118               const gmx_vsite_t                               *vsite,
 119               rvec                                             mu_tot,
 120               double                                           t,
 121               gmx_edsam                                       *ed,
 122               int                                              flags,
 123               const DDBalanceRegionHandler                    &ddBalanceRegionHandler);
 124
 125 /* Communicate coordinates (if parallel).
 126  * Do neighbor searching (if necessary).
 127  * Calculate forces.
 128  * Communicate forces (if parallel).
 129  * Spread forces for vsites (if present).
 130  *
 131  * f is always required.
 132  */
 133
 134 void ns(FILE                      *fplog,
 135         t_forcerec                *fr,
 136         matrix                     box,
 137         const SimulationGroups    *groups,
 138         gmx_localtop_t            *top,
 139         const t_mdatoms           *md,
 140         const t_commrec           *cr,
 141         t_nrnb                    *nrnb,
 142         gmx_bool                   bFillGrid);
 143 /* Call the neighborsearcher */
 144
 145 void do_force_lowlevel(t_forcerec   *fr,
 146                        const t_inputrec *ir,
 147                        const t_idef *idef,
 148                        const t_commrec *cr,
 149                        const gmx_multisim_t *ms,
 150                        t_nrnb       *nrnb,
 151                        gmx_wallcycle *wcycle,
 152                        const t_mdatoms *md,
 153                        rvec         x[],
 154                        history_t    *hist,
 155                        rvec         f_shortrange[],
 156                        gmx::ForceWithVirial *forceWithVirial,
 157                        gmx_enerdata_t *enerd,
 158                        t_fcdata     *fcd,
 159                        matrix       box,
 160                        t_lambda     *fepvals,
 161                        real         *lambda,
 162                        const t_graph *graph,
 163                        const t_blocka *excl,
 164                        rvec         mu_tot[2],
 165                        int          flags,
 166                        const DDBalanceRegionHandler &ddBalanceRegionHandler);
 167 /* Call all the force routines */
 168
 169 #endif