src/gromacs/ewald/pme_solve.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2014,2015,2016,2017,2018 by the GROMACS development team.
   5  * Copyright (c) 2019,2020, by the GROMACS development team, led by
   6  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   7  * and including many others, as listed in the AUTHORS file in the
   8  * top-level source directory and at http://www.gromacs.org.
   9  *
  10  * GROMACS is free software; you can redistribute it and/or
  11  * modify it under the terms of the GNU Lesser General Public License
  12  * as published by the Free Software Foundation; either version 2.1
  13  * of the License, or (at your option) any later version.
  14  *
  15  * GROMACS is distributed in the hope that it will be useful,
  16  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  17  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  18  * Lesser General Public License for more details.
  19  *
  20  * You should have received a copy of the GNU Lesser General Public
  21  * License along with GROMACS; if not, see
  22  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  23  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  24  *
  25  * If you want to redistribute modifications to GROMACS, please
  26  * consider that scientific software is very special. Version
  27  * control is crucial - bugs must be traceable. We will be happy to
  28  * consider code for inclusion in the official distribution, but
  29  * derived work must not be called official GROMACS. Details are found
  30  * in the README & COPYING files - if they are missing, get the
  31  * official version at http://www.gromacs.org.
  32  *
  33  * To help us fund GROMACS development, we humbly ask that you cite
  34  * the research papers on the package. Check out http://www.gromacs.org.
  35  */
  36 #ifndef GMX_EWALD_PME_SOLVE_H
  37 #define GMX_EWALD_PME_SOLVE_H
  38
  39 #include "gromacs/math/gmxcomplex.h"
  40 #include "gromacs/utility/basedefinitions.h"
  41 #include "gromacs/utility/real.h"
  42
  43 struct pme_solve_work_t;
  44 struct gmx_pme_t;
  45 struct PmeOutput;
  46
  47 /*! \brief Allocates array of work structures
  48  *
  49  * Note that work is the address of a pointer allocated by
  50  * this function. Upon return it will point at
  51  * an array of work structures.
  52  */
  53 void pme_init_all_work(struct pme_solve_work_t** work, int nthread, int nkx);
  54
  55 /*! \brief Frees array of work structures
  56  *
  57  * Frees work and sets it to NULL. */
  58 void pme_free_all_work(struct pme_solve_work_t** work, int nthread);
  59
  60 /*! \brief Get energy and virial for electrostatics
  61  *
  62  * Note that work is an array of work structures
  63  */
  64 void get_pme_ener_vir_q(pme_solve_work_t* work, int nthread, PmeOutput* output);
  65
  66 /*! \brief Get energy and virial for L-J
  67  *
  68  * Note that work is an array of work structures
  69  */
  70 void get_pme_ener_vir_lj(pme_solve_work_t* work, int nthread, PmeOutput* output);
  71
  72 int solve_pme_yzx(const gmx_pme_t* pme, t_complex* grid, real vol, bool computeEnergyAndVirial, int nthread, int thread);
  73
  74 int solve_pme_lj_yzx(const gmx_pme_t* pme,
  75                      t_complex**      grid,
  76                      gmx_bool         bLB,
  77                      real             vol,
  78                      bool             computeEnergyAndVirial,
  79                      int              nthread,
  80                      int              thread);
  81
  82 #endif