src/gromacs/modularsimulator/trajectoryelement.cpp

   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 /*! \internal \file
  36  * \brief Defines the trajectory element for the modular simulator
  37  *
  38  * \author Pascal Merz <pascal.merz@me.com>
  39  * \ingroup module_modularsimulator
  40  */
  41 #include "gmxpre.h"
  42
  43 #include "trajectoryelement.h"
  44
  45 #include "gromacs/mdlib/mdoutf.h"
  46 #include "gromacs/mdlib/stat.h"
  47 #include "gromacs/mdrunutility/handlerestart.h"
  48 #include "gromacs/mdtypes/inputrec.h"
  49
  50 namespace gmx
  51 {
  52 TrajectoryElement::TrajectoryElement(std::vector<SignallerCallbackPtr>     signalEnergyCallbacks,
  53                                      std::vector<SignallerCallbackPtr>     signalStateCallbacks,
  54                                      std::vector<ITrajectoryWriterClient*> writerClients,
  55                                      FILE*                                 fplog,
  56                                      int                                   nfile,
  57                                      const t_filenm                        fnm[],
  58                                      const MdrunOptions&                   mdrunOptions,
  59                                      const t_commrec*                      cr,
  60                                      gmx::IMDOutputProvider*               outputProvider,
  61                                      const MdModulesNotifier&              mdModulesNotifier,
  62                                      const t_inputrec*                     inputrec,
  63                                      gmx_mtop_t*                           top_global,
  64                                      const gmx_output_env_t*               oenv,
  65                                      gmx_wallcycle*                        wcycle,
  66                                      StartingBehavior                      startingBehavior,
  67                                      const bool                            simulationsShareState) :
  68     writeEnergyStep_(-1),
  69     writeStateStep_(-1),
  70     outf_(init_mdoutf(fplog,
  71                       nfile,
  72                       fnm,
  73                       mdrunOptions,
  74                       cr,
  75                       outputProvider,
  76                       mdModulesNotifier,
  77                       inputrec,
  78                       top_global,
  79                       oenv,
  80                       wcycle,
  81                       startingBehavior,
  82                       simulationsShareState,
  83                       nullptr)),
  84     nstxout_(inputrec->nstxout),
  85     nstvout_(inputrec->nstvout),
  86     nstfout_(inputrec->nstfout),
  87     nstxoutCompressed_(inputrec->nstxout_compressed),
  88     tngBoxOut_(mdoutf_get_tng_box_output_interval(outf_)),
  89     tngLambdaOut_(mdoutf_get_tng_lambda_output_interval(outf_)),
  90     tngBoxOutCompressed_(mdoutf_get_tng_compressed_box_output_interval(outf_)),
  91     tngLambdaOutCompressed_(mdoutf_get_tng_compressed_lambda_output_interval(outf_)),
  92     nstenergy_(inputrec->nstenergy),
  93     signalEnergyCallbacks_(std::move(signalEnergyCallbacks)),
  94     signalStateCallbacks_(std::move(signalStateCallbacks)),
  95     lastStep_(-1),
  96     lastStepRegistrationDone_(false),
  97     writerClients_(std::move(writerClients))
  98 {
  99 }
 100
 101 void TrajectoryElement::signallerSetup()
 102 {
 103     GMX_ASSERT(lastStepRegistrationDone_,
 104                "TrajectoryElement needs to be registered to LastStepSignaller.");
 105 }
 106
 107 void TrajectoryElement::signal(Step step, Time time)
 108 {
 109     if (do_per_step(step, nstxout_) || do_per_step(step, nstvout_) || do_per_step(step, nstfout_)
 110         || do_per_step(step, nstxoutCompressed_) || do_per_step(step, tngBoxOut_)
 111         || do_per_step(step, tngLambdaOut_) || do_per_step(step, tngBoxOutCompressed_)
 112         || do_per_step(step, tngLambdaOutCompressed_))
 113     {
 114         writeStateStep_ = step;
 115         for (const auto& callback : signalStateCallbacks_)
 116         {
 117             (*callback)(step, time);
 118         }
 119     }
 120
 121     if (do_per_step(step, nstenergy_) || step == lastStep_)
 122     {
 123         writeEnergyStep_ = step;
 124         for (const auto& callback : signalEnergyCallbacks_)
 125         {
 126             (*callback)(step, time);
 127         }
 128     }
 129 }
 130
 131 void TrajectoryElement::elementSetup()
 132 {
 133     for (auto& client : writerClients_)
 134     {
 135         auto callback = client->registerTrajectoryWriterCallback(TrajectoryEvent::StateWritingStep);
 136         if (callback)
 137         {
 138             runStateCallbacks_.emplace_back(std::move(callback));
 139         }
 140         callback = client->registerTrajectoryWriterCallback(TrajectoryEvent::EnergyWritingStep);
 141         if (callback)
 142         {
 143             runEnergyCallbacks_.emplace_back(std::move(callback));
 144         }
 145         client->trajectoryWriterSetup(outf_);
 146     }
 147 }
 148
 149 void TrajectoryElement::scheduleTask(Step step, Time time, const RegisterRunFunctionPtr& registerRunFunction)
 150 {
 151     const bool writeEnergyThisStep = writeEnergyStep_ == step;
 152     const bool writeStateThisStep  = writeStateStep_ == step;
 153     const bool writeLogThisStep    = logWritingStep_ == step;
 154     if (writeEnergyThisStep || writeStateThisStep || writeLogThisStep)
 155     {
 156         (*registerRunFunction)(std::make_unique<SimulatorRunFunction>(
 157                 [this, step, time, writeStateThisStep, writeEnergyThisStep, writeLogThisStep]() {
 158                     write(step, time, writeStateThisStep, writeEnergyThisStep, writeLogThisStep);
 159                 }));
 160     }
 161 }
 162
 163 void TrajectoryElement::elementTeardown()
 164 {
 165     for (auto& client : writerClients_)
 166     {
 167         client->trajectoryWriterTeardown(outf_);
 168     }
 169     mdoutf_tng_close(outf_);
 170     done_mdoutf(outf_);
 171 }
 172
 173 void TrajectoryElement::write(Step step, Time time, bool writeState, bool writeEnergy, bool writeLog)
 174 {
 175     if (writeState || writeLog)
 176     {
 177         for (auto& callback : runStateCallbacks_)
 178         {
 179             (*callback)(outf_, step, time, writeState, writeLog);
 180         }
 181     }
 182     if (writeEnergy || writeLog)
 183     {
 184         for (auto& callback : runEnergyCallbacks_)
 185         {
 186             (*callback)(outf_, step, time, writeEnergy, writeLog);
 187         }
 188     }
 189 }
 190
 191 SignallerCallbackPtr TrajectoryElement::registerLastStepCallback()
 192 {
 193     lastStepRegistrationDone_ = true;
 194     return std::make_unique<SignallerCallback>(
 195             [this](Step step, Time gmx_unused time) { this->lastStep_ = step; });
 196 }
 197
 198 SignallerCallbackPtr TrajectoryElement::registerLoggingCallback()
 199 {
 200     return std::make_unique<SignallerCallback>(
 201             [this](Step step, Time /*unused*/) { logWritingStep_ = step; });
 202 }
 203
 204 void TrajectoryElementBuilder::registerSignallerClient(compat::not_null<ITrajectorySignallerClient*> client)
 205 {
 206     signallerClients_.emplace_back(client);
 207 }
 208
 209 void TrajectoryElementBuilder::registerWriterClient(compat::not_null<ITrajectoryWriterClient*> client)
 210 {
 211     writerClients_.emplace_back(client);
 212 }
 213
 214 } // namespace gmx