src/gromacs/mdrun/membedholder.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2020, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*! \internal
  36  * \brief Encapsulates membed methods
  37  *
  38  * \author Joe Jordan <ejjordan@kth.se>
  39  * \ingroup module_mdrun
  40  */
  41 #ifndef GMX_MDRUN_MEMBEDHOLDER_H
  42 #define GMX_MDRUN_MEMBEDHOLDER_H
  43
  44 #include <cstdio>
  45
  46 #include "gromacs/utility/real.h"
  47
  48 struct gmx_membed_t;
  49 struct gmx_mtop_t;
  50 struct t_commrec;
  51 struct t_filenm;
  52 struct t_inputrec;
  53 class t_state;
  54
  55 namespace gmx
  56 {
  57
  58 /*! \brief Membed SimulatorBuilder parameter type.
  59  *
  60  * Does not (yet) encapsulate ownership semantics of resources. Simulator is
  61  * not (necessarily) granted ownership of resources. Client is responsible for
  62  * maintaining the validity of resources for the life time of the Simulator,
  63  * then for cleaning up those resources.
  64  */
  65 class MembedHolder
  66 {
  67 public:
  68     //! Build holder from input information.
  69     explicit MembedHolder(int nfile, const t_filenm fnm[]);
  70     //! Move is possible.
  71     MembedHolder(MembedHolder&& holder) noexcept;
  72     //! Move assignment is possible.
  73     MembedHolder& operator=(MembedHolder&& holder) noexcept;
  74     //! Copy is not allowed.
  75     MembedHolder(const MembedHolder&) = delete;
  76     //! Copy assignment is not allowed.
  77     MembedHolder& operator=(const MembedHolder&) = delete;
  78
  79     ~MembedHolder();
  80
  81     //! Get information about membed being used.
  82     [[nodiscard]] bool doMembed() const { return doMembed_; }
  83
  84     /*! \brief
  85      * Fully initialize underlying datastructure.
  86      *
  87      * \param[in] fplog Handle to log file.
  88      * \param[in] nfile How many input files are there.
  89      * \param[in] fnm   Input file collection datastructure.
  90      * \param[in,out] mtop  Handle to mtop, can be modified.
  91      * \param[in,out] inputrec Handle to inputrec, can be modified.
  92      * \param[in,out] state    Simulation state information, can be modified.
  93      * \param[in,out] cr       Communication information.
  94      * \param[out]    cpt      Some kind of checkpoint information.
  95      */
  96     void initializeMembed(FILE*          fplog,
  97                           int            nfile,
  98                           const t_filenm fnm[],
  99                           gmx_mtop_t*    mtop,
 100                           t_inputrec*    inputrec,
 101                           t_state*       state,
 102                           t_commrec*     cr,
 103                           real*          cpt);
 104
 105     //! Get handle to membed object.
 106     gmx_membed_t* membed();
 107
 108 private:
 109     //! Pointer to membed object. TODO replace with unique_ptr or get rid of this.
 110     gmx_membed_t* membed_ = nullptr;
 111     //! Whether membed is being used.
 112     bool doMembed_ = false;
 113 };
 114
 115 } // namespace gmx
 116
 117 #endif // GMX_MDRUN_MEMBEDHOLDER_H