src/gromacs/modularsimulator/trajectoryelement.cpp

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  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<ITrajectoryWriterClient*> writerClients,
  53                                      FILE*                                 fplog,
  54                                      int                                   nfile,
  55                                      const t_filenm                        fnm[],
  56                                      const MdrunOptions&                   mdrunOptions,
  57                                      const t_commrec*                      cr,
  58                                      gmx::IMDOutputProvider*               outputProvider,
  59                                      const MdModulesNotifier&              mdModulesNotifier,
  60                                      const t_inputrec*                     inputrec,
  61                                      const gmx_mtop_t&                     top_global,
  62                                      const gmx_output_env_t*               oenv,
  63                                      gmx_wallcycle*                        wcycle,
  64                                      StartingBehavior                      startingBehavior,
  65                                      const bool                            simulationsShareState) :
  66     writeEnergyStep_(-1),
  67     writeStateStep_(-1),
  68     writeLogStep_(-1),
  69     outf_(init_mdoutf(fplog,
  70                       nfile,
  71                       fnm,
  72                       mdrunOptions,
  73                       cr,
  74                       outputProvider,
  75                       mdModulesNotifier,
  76                       inputrec,
  77                       top_global,
  78                       oenv,
  79                       wcycle,
  80                       startingBehavior,
  81                       simulationsShareState,
  82                       nullptr)),
  83     writerClients_(std::move(writerClients))
  84 {
  85 }
  86
  87 int TrajectoryElement::tngBoxOut() const
  88 {
  89     return mdoutf_get_tng_box_output_interval(outf_);
  90 }
  91 int TrajectoryElement::tngLambdaOut() const
  92 {
  93     return mdoutf_get_tng_lambda_output_interval(outf_);
  94 }
  95 int TrajectoryElement::tngBoxOutCompressed() const
  96 {
  97     return mdoutf_get_tng_compressed_box_output_interval(outf_);
  98 }
  99 int TrajectoryElement::tngLambdaOutCompressed() const
 100 {
 101     return mdoutf_get_tng_compressed_lambda_output_interval(outf_);
 102 }
 103
 104 void TrajectoryElement::elementSetup()
 105 {
 106     for (auto& client : writerClients_)
 107     {
 108         auto callback = client->registerTrajectoryWriterCallback(TrajectoryEvent::StateWritingStep);
 109         if (callback)
 110         {
 111             runStateCallbacks_.emplace_back(std::move(*callback));
 112         }
 113         callback = client->registerTrajectoryWriterCallback(TrajectoryEvent::EnergyWritingStep);
 114         if (callback)
 115         {
 116             runEnergyCallbacks_.emplace_back(std::move(*callback));
 117         }
 118         client->trajectoryWriterSetup(outf_);
 119     }
 120 }
 121
 122 void TrajectoryElement::scheduleTask(Step step, Time time, const RegisterRunFunction& registerRunFunction)
 123 {
 124     const bool writeEnergyThisStep = writeEnergyStep_ == step;
 125     const bool writeStateThisStep  = writeStateStep_ == step;
 126     const bool writeLogThisStep    = writeLogStep_ == step;
 127     if (writeEnergyThisStep || writeStateThisStep || writeLogThisStep)
 128     {
 129         registerRunFunction([this, step, time, writeStateThisStep, writeEnergyThisStep, writeLogThisStep]() {
 130             write(step, time, writeStateThisStep, writeEnergyThisStep, writeLogThisStep);
 131         });
 132     }
 133 }
 134
 135 void TrajectoryElement::elementTeardown()
 136 {
 137     for (auto& client : writerClients_)
 138     {
 139         client->trajectoryWriterTeardown(outf_);
 140     }
 141     mdoutf_tng_close(outf_);
 142     done_mdoutf(outf_);
 143 }
 144
 145 void TrajectoryElement::write(Step step, Time time, bool writeState, bool writeEnergy, bool writeLog)
 146 {
 147     if (writeState || writeLog)
 148     {
 149         for (auto& callback : runStateCallbacks_)
 150         {
 151             callback(outf_, step, time, writeState, writeLog);
 152         }
 153     }
 154     if (writeEnergy || writeLog)
 155     {
 156         for (auto& callback : runEnergyCallbacks_)
 157         {
 158             callback(outf_, step, time, writeEnergy, writeLog);
 159         }
 160     }
 161 }
 162
 163 std::optional<SignallerCallback> TrajectoryElement::registerLoggingCallback()
 164 {
 165     return [this](Step step, Time /*unused*/) { writeLogStep_ = step; };
 166 }
 167
 168 std::optional<SignallerCallback> TrajectoryElement::registerTrajectorySignallerCallback(TrajectoryEvent event)
 169 {
 170     if (event == TrajectoryEvent::StateWritingStep)
 171     {
 172         return [this](Step step, Time /*unused*/) { this->writeStateStep_ = step; };
 173     }
 174     if (event == TrajectoryEvent::EnergyWritingStep)
 175     {
 176         return [this](Step step, Time /*unused*/) { this->writeEnergyStep_ = step; };
 177     }
 178     return std::nullopt;
 179 }
 180
 181 void TrajectoryElementBuilder::registerWriterClient(ITrajectoryWriterClient* client)
 182 {
 183     if (client)
 184     {
 185         if (state_ == ModularSimulatorBuilderState::NotAcceptingClientRegistrations)
 186         {
 187             throw SimulationAlgorithmSetupError(
 188                     "Tried to register to signaller after it was built.");
 189         }
 190         writerClients_.emplace_back(client);
 191     }
 192 }
 193
 194 } // namespace gmx