src/gromacs/mdrun/simulatorbuilder.cpp

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  35 /*! \internal \file
  36  * \brief Defines the simulator builder for mdrun
  37  *
  38  * \author Pascal Merz <pascal.merz@me.com>
  39  * \ingroup module_mdrun
  40  */
  41
  42 #include "gmxpre.h"
  43
  44 #include "simulatorbuilder.h"
  45
  46 #include <memory>
  47
  48 #include "gromacs/mdlib/vsite.h"
  49 #include "gromacs/mdtypes/checkpointdata.h"
  50 #include "gromacs/mdtypes/mdrunoptions.h"
  51 #include "gromacs/mdtypes/state.h"
  52 #include "gromacs/modularsimulator/modularsimulator.h"
  53 #include "gromacs/topology/topology.h"
  54 #include "gromacs/utility/mdmodulenotification.h"
  55
  56 #include "legacysimulator.h"
  57 #include "membedholder.h"
  58 #include "replicaexchange.h"
  59
  60
  61 namespace gmx
  62 {
  63
  64 //! \brief Build a Simulator object
  65 std::unique_ptr<ISimulator> SimulatorBuilder::build(bool useModularSimulator)
  66 {
  67     // TODO: Reduce protocol complexity.
  68     //     Investigate individual paramters. Identify default-constructable parameters and clarify
  69     //     usage requirements.
  70     if (!stopHandlerBuilder_)
  71     {
  72         throw APIError("You must add a StopHandlerBuilder before calling build().");
  73     }
  74     if (!membedHolder_)
  75     {
  76         throw APIError("You must add a MembedHolder before calling build().");
  77     }
  78     if (!simulatorStateData_)
  79     {
  80         throw APIError("Simulator State Data has not been added to the builder");
  81     }
  82     if (!simulatorConfig_)
  83     {
  84         throw APIError("Simulator config should be set before building the simulator");
  85     }
  86     if (!simulatorEnv_)
  87     {
  88         throw APIError("You must add a SimulatorEnv before calling build().");
  89     }
  90     if (!profiling_)
  91     {
  92         throw APIError("You must add a Profiling before calling build().");
  93     }
  94     if (!constraintsParam_)
  95     {
  96         throw APIError("You must add a ConstraintsParam before calling build().");
  97     }
  98     if (!legacyInput_)
  99     {
 100         throw APIError("You must add a LegacyInput before calling build().");
 101     }
 102     if (!replicaExchangeParameters_)
 103     {
 104         throw APIError("You must add a ReplicaExchangeParameters before calling build().");
 105     }
 106     if (!interactiveMD_)
 107     {
 108         throw APIError("You must add a InteractiveMD before calling build().");
 109     }
 110     if (!simulatorModules_)
 111     {
 112         throw APIError("You must add a SimulatorModules before calling build().");
 113     }
 114     if (!centerOfMassPulling_)
 115     {
 116         throw APIError("You must add a CenterOfMassPulling before calling build().");
 117     }
 118     if (!ionSwapping_)
 119     {
 120         throw APIError("You must add a IonSwapping before calling build().");
 121     }
 122     if (!topologyData_)
 123     {
 124         throw APIError("You must add a TopologyData before calling build().");
 125     }
 126
 127     if (useModularSimulator)
 128     {
 129         // NOLINTNEXTLINE(modernize-make-unique): make_unique does not work with private constructor
 130         return std::unique_ptr<ModularSimulator>(new ModularSimulator(
 131                 std::make_unique<LegacySimulatorData>(simulatorEnv_->fplog_,
 132                                                       simulatorEnv_->commRec_,
 133                                                       simulatorEnv_->multisimCommRec_,
 134                                                       simulatorEnv_->logger_,
 135                                                       legacyInput_->numFile,
 136                                                       legacyInput_->filenames,
 137                                                       simulatorEnv_->outputEnv_,
 138                                                       simulatorConfig_->mdrunOptions_,
 139                                                       simulatorConfig_->startingBehavior_,
 140                                                       constraintsParam_->vsite,
 141                                                       constraintsParam_->constr,
 142                                                       constraintsParam_->enforcedRotation,
 143                                                       boxDeformation_->deform,
 144                                                       simulatorModules_->outputProvider,
 145                                                       simulatorModules_->mdModulesNotifier,
 146                                                       legacyInput_->inputrec,
 147                                                       interactiveMD_->imdSession,
 148                                                       centerOfMassPulling_->pull_work,
 149                                                       ionSwapping_->ionSwap,
 150                                                       topologyData_->top_global,
 151                                                       simulatorStateData_->globalState_p,
 152                                                       simulatorStateData_->observablesHistory_p,
 153                                                       topologyData_->mdAtoms,
 154                                                       profiling_->nrnb,
 155                                                       profiling_->wallCycle,
 156                                                       legacyInput_->forceRec,
 157                                                       simulatorStateData_->enerdata_p,
 158                                                       simulatorStateData_->ekindata_p,
 159                                                       simulatorConfig_->runScheduleWork_,
 160                                                       *replicaExchangeParameters_,
 161                                                       membedHolder_->membed(),
 162                                                       profiling_->walltimeAccounting,
 163                                                       std::move(stopHandlerBuilder_),
 164                                                       simulatorConfig_->mdrunOptions_.rerun),
 165                 std::move(modularSimulatorCheckpointData_)));
 166     }
 167     // NOLINTNEXTLINE(modernize-make-unique): make_unique does not work with private constructor
 168     return std::unique_ptr<LegacySimulator>(new LegacySimulator(simulatorEnv_->fplog_,
 169                                                                 simulatorEnv_->commRec_,
 170                                                                 simulatorEnv_->multisimCommRec_,
 171                                                                 simulatorEnv_->logger_,
 172                                                                 legacyInput_->numFile,
 173                                                                 legacyInput_->filenames,
 174                                                                 simulatorEnv_->outputEnv_,
 175                                                                 simulatorConfig_->mdrunOptions_,
 176                                                                 simulatorConfig_->startingBehavior_,
 177                                                                 constraintsParam_->vsite,
 178                                                                 constraintsParam_->constr,
 179                                                                 constraintsParam_->enforcedRotation,
 180                                                                 boxDeformation_->deform,
 181                                                                 simulatorModules_->outputProvider,
 182                                                                 simulatorModules_->mdModulesNotifier,
 183                                                                 legacyInput_->inputrec,
 184                                                                 interactiveMD_->imdSession,
 185                                                                 centerOfMassPulling_->pull_work,
 186                                                                 ionSwapping_->ionSwap,
 187                                                                 topologyData_->top_global,
 188                                                                 simulatorStateData_->globalState_p,
 189                                                                 simulatorStateData_->observablesHistory_p,
 190                                                                 topologyData_->mdAtoms,
 191                                                                 profiling_->nrnb,
 192                                                                 profiling_->wallCycle,
 193                                                                 legacyInput_->forceRec,
 194                                                                 simulatorStateData_->enerdata_p,
 195                                                                 simulatorStateData_->ekindata_p,
 196                                                                 simulatorConfig_->runScheduleWork_,
 197                                                                 *replicaExchangeParameters_,
 198                                                                 membedHolder_->membed(),
 199                                                                 profiling_->walltimeAccounting,
 200                                                                 std::move(stopHandlerBuilder_),
 201                                                                 simulatorConfig_->mdrunOptions_.rerun));
 202 }
 203
 204 void SimulatorBuilder::add(MembedHolder&& membedHolder)
 205 {
 206     membedHolder_ = std::make_unique<MembedHolder>(std::move(membedHolder));
 207 }
 208
 209 void SimulatorBuilder::add(ReplicaExchangeParameters&& replicaExchangeParameters)
 210 {
 211     replicaExchangeParameters_ = std::make_unique<ReplicaExchangeParameters>(replicaExchangeParameters);
 212 }
 213
 214 void SimulatorBuilder::add(std::unique_ptr<ReadCheckpointDataHolder> modularSimulatorCheckpointData)
 215 {
 216     modularSimulatorCheckpointData_ = std::move(modularSimulatorCheckpointData);
 217 }
 218
 219
 220 } // namespace gmx