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 "simulatorbuilder.h"
  43
  44 #include <memory>
  45
  46 #include "gromacs/mdtypes/mdrunoptions.h"
  47 #include "gromacs/mdtypes/state.h"
  48 #include "gromacs/modularsimulator/modularsimulator.h"
  49 #include "gromacs/topology/topology.h"
  50
  51 #include "legacysimulator.h"
  52 #include "membedholder.h"
  53
  54
  55 namespace gmx
  56 {
  57
  58 //! \brief Build a Simulator object
  59 std::unique_ptr<ISimulator> SimulatorBuilder::build(bool            useModularSimulator,
  60                                                     BoxDeformation* deform,
  61                                                     pull_t*         pull_work,
  62                                                     t_swap*         swap,
  63                                                     gmx_mtop_t*     top_global,
  64                                                     MDAtoms*        mdAtoms,
  65                                                     const ReplicaExchangeParameters& replExParams)
  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                 simulatorEnv_->fplog_, simulatorEnv_->commRec_, simulatorEnv_->multisimCommRec_,
 132                 simulatorEnv_->logger_, legacyInput_->numFile, legacyInput_->filenames,
 133                 simulatorEnv_->outputEnv_, simulatorConfig_->mdrunOptions_,
 134                 simulatorConfig_->startingBehavior_, constraintsParam_->vsite, constraintsParam_->constr,
 135                 constraintsParam_->enforcedRotation, deform, simulatorModules_->outputProvider,
 136                 simulatorModules_->mdModulesNotifier, legacyInput_->inputrec, interactiveMD_->imdSession,
 137                 pull_work, swap, top_global, simulatorStateData_->globalState_p,
 138                 simulatorStateData_->observablesHistory_p, mdAtoms, profiling_->nrnb,
 139                 profiling_->wallCycle, legacyInput_->forceRec, simulatorStateData_->enerdata_p,
 140                 simulatorStateData_->ekindata_p, simulatorConfig_->runScheduleWork_, replExParams,
 141                 membedHolder_->membed(), profiling_->walltimeAccounting,
 142                 std::move(stopHandlerBuilder_), simulatorConfig_->mdrunOptions_.rerun));
 143     }
 144     // NOLINTNEXTLINE(modernize-make-unique): make_unique does not work with private constructor
 145     return std::unique_ptr<LegacySimulator>(new LegacySimulator(
 146             simulatorEnv_->fplog_, simulatorEnv_->commRec_, simulatorEnv_->multisimCommRec_,
 147             simulatorEnv_->logger_, legacyInput_->numFile, legacyInput_->filenames,
 148             simulatorEnv_->outputEnv_, simulatorConfig_->mdrunOptions_,
 149             simulatorConfig_->startingBehavior_, constraintsParam_->vsite, constraintsParam_->constr,
 150             constraintsParam_->enforcedRotation, deform, simulatorModules_->outputProvider,
 151             simulatorModules_->mdModulesNotifier, legacyInput_->inputrec, interactiveMD_->imdSession, pull_work,
 152             swap, top_global, simulatorStateData_->globalState_p,
 153             simulatorStateData_->observablesHistory_p, mdAtoms, profiling_->nrnb,
 154             profiling_->wallCycle, legacyInput_->forceRec, simulatorStateData_->enerdata_p,
 155             simulatorStateData_->ekindata_p, simulatorConfig_->runScheduleWork_, replExParams,
 156             membedHolder_->membed(), profiling_->walltimeAccounting,
 157             std::move(stopHandlerBuilder_), simulatorConfig_->mdrunOptions_.rerun));
 158 }
 159
 160 void SimulatorBuilder::add(MembedHolder&& membedHolder)
 161 {
 162     membedHolder_ = std::make_unique<MembedHolder>(std::move(membedHolder));
 163 }
 164
 165
 166 } // namespace gmx