src/gromacs/domdec/localatomsetmanager.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2018, 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::LocalAtomSetManager
  38  *
  39  * \author Christian Blau <cblau@gwdg.de>
  40  * \inlibraryapi
  41  * \ingroup module_domdec
  42  */
  43
  44 #ifndef GMX_DOMDEC_LOCALATOMSETMANAGER_H
  45 #define GMX_DOMDEC_LOCALATOMSETMANAGER_H
  46
  47 #include <memory>
  48
  49 #include "gromacs/utility/arrayref.h"
  50 #include "gromacs/utility/classhelpers.h"
  51
  52 class gmx_ga2la_t;
  53
  54 namespace gmx
  55 {
  56
  57 class LocalAtomSet;
  58
  59 /*! \libinternal \brief
  60  * Hands out handles to local atom set indices and triggers index recalculation
  61  * for all sets upon domain decomposition if run in parallel.
  62  *
  63  * \inlibraryapi
  64  * \ingroup module_domdec
  65  */
  66 class LocalAtomSetManager
  67 {
  68     public:
  69         LocalAtomSetManager();
  70         ~LocalAtomSetManager();
  71
  72         /*! \brief Add a new atom set to be managed and give back a handle.
  73          *
  74          * \param[in] globalAtomIndex Indices of the atoms to be managed
  75          * \returns Handle to LocalAtomSet.
  76          */
  77         LocalAtomSet add(ArrayRef<const int> globalAtomIndex);
  78
  79         /*! \brief Recalculate local and collective indices from ga2la.
  80          * Uses global atom to local atom lookup structure to
  81          * update atom indices.
  82          */
  83         void setIndicesInDomainDecomposition(const gmx_ga2la_t &ga2la);
  84
  85     private:
  86         class Impl;
  87         PrivateImplPointer<Impl> impl_;
  88 };
  89
  90 } // namespace gmx
  91
  92 #endif