2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2013,2014,2015,2016,2017 by the GROMACS development team.
7 * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by
8 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
9 * and including many others, as listed in the AUTHORS file in the
10 * top-level source directory and at http://www.gromacs.org.
12 * GROMACS is free software; you can redistribute it and/or
13 * modify it under the terms of the GNU Lesser General Public License
14 * as published by the Free Software Foundation; either version 2.1
15 * of the License, or (at your option) any later version.
17 * GROMACS is distributed in the hope that it will be useful,
18 * but WITHOUT ANY WARRANTY; without even the implied warranty of
19 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
20 * Lesser General Public License for more details.
22 * You should have received a copy of the GNU Lesser General Public
23 * License along with GROMACS; if not, see
24 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
25 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
27 * If you want to redistribute modifications to GROMACS, please
28 * consider that scientific software is very special. Version
29 * control is crucial - bugs must be traceable. We will be happy to
30 * consider code for inclusion in the official distribution, but
31 * derived work must not be called official GROMACS. Details are found
32 * in the README & COPYING files - if they are missing, get the
33 * official version at http://www.gromacs.org.
35 * To help us fund GROMACS development, we humbly ask that you cite
36 * the research papers on the package. Check out http://www.gromacs.org.
38 #ifndef GMX_MDLIB_FORCEREC_H
39 #define GMX_MDLIB_FORCEREC_H
41 #include "gromacs/mdlib/force_flags.h"
42 #include "gromacs/mdlib/tgroup.h"
43 #include "gromacs/mdlib/vsite.h"
44 #include "gromacs/mdtypes/forcerec.h"
45 #include "gromacs/timing/wallcycle.h"
46 #include "gromacs/utility/arrayref.h"
48 struct gmx_device_info_t;
54 struct gmx_gpu_info_t;
60 class PhysicalNodeCommunicator;
63 /*! \brief Print the contents of the forcerec to a file
65 * \param[in] fplog The log file to print to
66 * \param[in] fr The forcerec structure
68 void pr_forcerec(FILE* fplog, t_forcerec* fr);
70 /*! \brief Set the number of charge groups and atoms.
72 * The force calculation needs information on which atoms it
74 * \param[inout] fr The forcerec
75 * \param[in] natoms_force Number of atoms to compute force on
76 * \param[in] natoms_force_constr Number of atoms involved in constraints
77 * \param[in] natoms_f_novirsum Number of atoms for which
78 * force is to be compute but no virial
80 void forcerec_set_ranges(t_forcerec* fr, int natoms_force, int natoms_force_constr, int natoms_f_novirsum);
82 /*! \brief Initiate table constants
84 * Initializes the tables in the interaction constant data structure.
85 * \param[in] fp File for debugging output
86 * \param[in] ic Structure holding the table constant
88 void init_interaction_const_tables(FILE* fp, interaction_const_t* ic);
90 /*! \brief Initialize forcerec structure.
92 * \param[in] fplog File for printing
93 * \param[in] mdlog File for printing
94 * \param[out] fr The forcerec
95 * \param[in] fcd Force constant data
96 * \param[in] ir Inputrec structure
97 * \param[in] mtop Molecular topology
98 * \param[in] cr Communication structures
99 * \param[in] box Simulation box
100 * \param[in] tabfn Table potential file for non-bonded interactions
101 * \param[in] tabpfn Table potential file for pair interactions
102 * \param[in] tabbfnm Table potential files for bonded interactions
103 * \param[in] pmeOnlyRankUsesGpu Whether there is a PME task on a GPU on a PME-only rank
104 * \param[in] print_force Print forces for atoms with force >= print_force
106 void init_forcerec(FILE* fplog,
107 const gmx::MDLogger& mdlog,
110 const t_inputrec* ir,
111 const gmx_mtop_t* mtop,
116 gmx::ArrayRef<const std::string> tabbfnm,
117 bool pmeOnlyRankUsesGpu,
120 /*! \brief Divide exclusions over threads
122 * Set the exclusion load for the local exclusions and possibly threads
123 * \param[out] fr The force record
124 * \param[in] top The topology
126 void forcerec_set_excl_load(t_forcerec* fr, const gmx_localtop_t* top);