src/gromacs/modularsimulator/modularsimulator.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2019,2020, 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 /*! \libinternal \file
  36  * \brief Provides the modular simulator.
  37  *
  38  * Defines the ModularSimulator class. Provides checkUseModularSimulator() utility function
  39  * to determine whether the ModularSimulator should be used.
  40  *
  41  * \author Pascal Merz <pascal.merz@me.com>
  42  * \ingroup module_modularsimulator
  43  *
  44  * This header is currently the only part of the modular simulator module which is exposed.
  45  * Mdrunner creates an object of type ModularSimulator (via SimulatorBuilder), and calls its
  46  * run() method. Mdrunner also calls checkUseModularSimulator(...), which in turns calls a
  47  * static method of ModularSimulator. This could easily become a free function if this requires
  48  * more exposure than otherwise necessary.
  49  */
  50 #ifndef GROMACS_MODULARSIMULATOR_MODULARSIMULATOR_H
  51 #define GROMACS_MODULARSIMULATOR_MODULARSIMULATOR_H
  52
  53 #include "gromacs/mdrun/isimulator.h"
  54
  55 struct t_fcdata;
  56
  57 namespace gmx
  58 {
  59 class ModularSimulatorAlgorithmBuilder;
  60 class ReadCheckpointDataHolder;
  61
  62 /*! \libinternal
  63  * \ingroup module_modularsimulator
  64  * \brief The modular simulator
  65  *
  66  * Based on the input given, this simulator builds independent elements and
  67  * signallers and stores them in a respective vector. The run function
  68  * runs the simulation by, in turn, building a task list from the elements
  69  * for a predefined number of steps, then running the task list, and repeating
  70  * until the stop criterion is fulfilled.
  71  */
  72 class ModularSimulator final : public ISimulator
  73 {
  74 public:
  75     //! Run the simulator
  76     void run() override;
  77
  78     //! Check for disabled functionality
  79     static bool isInputCompatible(bool                             exitOnFailure,
  80                                   const t_inputrec*                inputrec,
  81                                   bool                             doRerun,
  82                                   const gmx_mtop_t&                globalTopology,
  83                                   const gmx_multisim_t*            ms,
  84                                   const ReplicaExchangeParameters& replExParams,
  85                                   const t_fcdata*                  fcd,
  86                                   bool                             doEssentialDynamics,
  87                                   bool                             doMembed);
  88
  89     // Only builder can construct
  90     friend class SimulatorBuilder;
  91
  92 private:
  93     //! Constructor
  94     ModularSimulator(std::unique_ptr<LegacySimulatorData>      legacySimulatorData,
  95                      std::unique_ptr<ReadCheckpointDataHolder> checkpointDataHolder);
  96
  97     //! Populate algorithm builder with elements
  98     void addIntegrationElements(ModularSimulatorAlgorithmBuilder* builder);
  99
 100     //! Check for disabled functionality (during construction time)
 101     void checkInputForDisabledFunctionality();
 102
 103     //! Pointer to legacy simulator data (TODO: Can we avoid using unique_ptr? #3628)
 104     std::unique_ptr<LegacySimulatorData> legacySimulatorData_;
 105     //! Input checkpoint data
 106     std::unique_ptr<ReadCheckpointDataHolder> checkpointDataHolder_;
 107 };
 108
 109 /*!
 110  * \brief Whether or not to use the ModularSimulator
 111  *
 112  * GMX_DISABLE_MODULAR_SIMULATOR environment variable allows to disable modular simulator for
 113  * all uses.
 114  *
 115  * See ModularSimulator::isInputCompatible() for function signature.
 116  *
 117  * \ingroup module_modularsimulator
 118  */
 119 template<typename... Ts>
 120 auto checkUseModularSimulator(Ts&&... args)
 121         -> decltype(ModularSimulator::isInputCompatible(std::forward<Ts>(args)...))
 122 {
 123     return ModularSimulator::isInputCompatible(std::forward<Ts>(args)...)
 124            && getenv("GMX_DISABLE_MODULAR_SIMULATOR") == nullptr;
 125 }
 126
 127 } // namespace gmx
 128
 129 #endif // GROMACS_MODULARSIMULATOR_MODULARSIMULATOR_H