src/gromacs/mdtypes/imdoutputprovider.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2017,2018,2019, 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 /*! \libinternal \file
  36  * \brief
  37  * Declares gmx::IMDOutputProvider.
  38  *
  39  * See \ref page_mdmodules for an overview of this and associated interfaces.
  40  *
  41  * \inlibraryapi
  42  * \ingroup module_mdtypes
  43  */
  44 #ifndef GMX_MDTYPES_IMDOUTPUTPROVIDER_H
  45 #define GMX_MDTYPES_IMDOUTPUTPROVIDER_H
  46
  47 #include <cstdio>
  48
  49 struct gmx_output_env_t;
  50 struct t_filenm;
  51
  52 namespace gmx
  53 {
  54
  55 /*! \libinternal \brief
  56  * Interface for handling additional output files during a simulation.
  57  *
  58  * This interface provides a mechanism for additional modules to initialize
  59  * and finalize output files during the simulation.  Writing values to the
  60  * output files is currently handled elsewhere (e.g., when the module has
  61  * computed its forces).
  62  *
  63  * The interface is not very generic, as it has been written purely based on
  64  * extraction of existing functions related to electric field handling.
  65  * Also, the command-line parameters to specify the output files cannot be
  66  * specified by the module, but are hard-coded in mdrun.
  67  * This needs to be generalized when more modules are moved to use the
  68  * interface.
  69  *
  70  * \inlibraryapi
  71  * \ingroup module_mdtypes
  72  */
  73 class IMDOutputProvider
  74 {
  75 public:
  76     /*! \brief
  77      * Initializes file output from a simulation run.
  78      *
  79      * \param[in] fplog File pointer for log messages
  80      * \param[in] nfile Number of files
  81      * \param[in] fnm   Array of filenames and properties
  82      * \param[in] bAppendFiles Whether or not we should append to files
  83      * \param[in] oenv  The output environment for xvg files
  84      */
  85     virtual void initOutput(FILE*                   fplog,
  86                             int                     nfile,
  87                             const t_filenm          fnm[],
  88                             bool                    bAppendFiles,
  89                             const gmx_output_env_t* oenv) = 0;
  90
  91     //! Finalizes output from a simulation run.
  92     virtual void finishOutput() = 0;
  93
  94 protected:
  95     virtual ~IMDOutputProvider() {}
  96 };
  97
  98 } // namespace gmx
  99
 100 #endif