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