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/*! \internal \file
 * \brief Defines the simulator builder for mdrun
 *
 * \author Pascal Merz <pascal.merz@me.com>
 * \ingroup module_mdrun
 */

#include "gmxpre.h"

#include "simulatorbuilder.h"

#include <memory>

#include "gromacs/mdlib/vsite.h"
#include "gromacs/mdrunutility/mdmodulesnotifiers.h"
#include "gromacs/mdtypes/checkpointdata.h"
#include "gromacs/mdtypes/mdrunoptions.h"
#include "gromacs/mdtypes/state.h"
#include "gromacs/modularsimulator/modularsimulator.h"
#include "gromacs/topology/topology.h"

#include "legacysimulator.h"
#include "membedholder.h"
#include "replicaexchange.h"


namespace gmx
{

//! \brief Build a Simulator object
std::unique_ptr<ISimulator> SimulatorBuilder::build(bool useModularSimulator)
{
    // TODO: Reduce protocol complexity.
    //     Investigate individual paramters. Identify default-constructable parameters and clarify
    //     usage requirements.
    if (!stopHandlerBuilder_)
    {
        throw APIError("You must add a StopHandlerBuilder before calling build().");
    }
    if (!membedHolder_)
    {
        throw APIError("You must add a MembedHolder before calling build().");
    }
    if (!simulatorStateData_)
    {
        throw APIError("Simulator State Data has not been added to the builder");
    }
    if (!simulatorConfig_)
    {
        throw APIError("Simulator config should be set before building the simulator");
    }
    if (!simulatorEnv_)
    {
        throw APIError("You must add a SimulatorEnv before calling build().");
    }
    if (!profiling_)
    {
        throw APIError("You must add a Profiling before calling build().");
    }
    if (!constraintsParam_)
    {
        throw APIError("You must add a ConstraintsParam before calling build().");
    }
    if (!legacyInput_)
    {
        throw APIError("You must add a LegacyInput before calling build().");
    }
    if (!replicaExchangeParameters_)
    {
        throw APIError("You must add a ReplicaExchangeParameters before calling build().");
    }
    if (!interactiveMD_)
    {
        throw APIError("You must add a InteractiveMD before calling build().");
    }
    if (!simulatorModules_)
    {
        throw APIError("You must add a SimulatorModules before calling build().");
    }
    if (!centerOfMassPulling_)
    {
        throw APIError("You must add a CenterOfMassPulling before calling build().");
    }
    if (!ionSwapping_)
    {
        throw APIError("You must add a IonSwapping before calling build().");
    }
    if (!topologyData_)
    {
        throw APIError("You must add a TopologyData before calling build().");
    }

    if (useModularSimulator)
    {
        // NOLINTNEXTLINE(modernize-make-unique): make_unique does not work with private constructor
        return std::unique_ptr<ModularSimulator>(new ModularSimulator(
                std::make_unique<LegacySimulatorData>(simulatorEnv_->fplog_,
                                                      simulatorEnv_->commRec_,
                                                      simulatorEnv_->multisimCommRec_,
                                                      simulatorEnv_->logger_,
                                                      legacyInput_->numFile,
                                                      legacyInput_->filenames,
                                                      simulatorEnv_->outputEnv_,
                                                      simulatorConfig_->mdrunOptions_,
                                                      simulatorConfig_->startingBehavior_,
                                                      constraintsParam_->vsite,
                                                      constraintsParam_->constr,
                                                      constraintsParam_->enforcedRotation,
                                                      boxDeformation_->deform,
                                                      simulatorModules_->outputProvider,
                                                      simulatorModules_->mdModulesNotifiers,
                                                      legacyInput_->inputrec,
                                                      interactiveMD_->imdSession,
                                                      centerOfMassPulling_->pull_work,
                                                      ionSwapping_->ionSwap,
                                                      topologyData_->top_global,
                                                      topologyData_->localTopology,
                                                      simulatorStateData_->globalState_p,
                                                      simulatorStateData_->localState_p,
                                                      simulatorStateData_->observablesHistory_p,
                                                      topologyData_->mdAtoms,
                                                      profiling_->nrnb,
                                                      profiling_->wallCycle,
                                                      legacyInput_->forceRec,
                                                      simulatorStateData_->enerdata_p,
                                                      simulatorEnv_->observablesReducerBuilder_,
                                                      simulatorStateData_->ekindata_p,
                                                      simulatorConfig_->runScheduleWork_,
                                                      *replicaExchangeParameters_,
                                                      membedHolder_->membed(),
                                                      profiling_->walltimeAccounting,
                                                      std::move(stopHandlerBuilder_),
                                                      simulatorConfig_->mdrunOptions_.rerun),
                std::move(modularSimulatorCheckpointData_)));
    }
    // NOLINTNEXTLINE(modernize-make-unique): make_unique does not work with private constructor
    return std::unique_ptr<LegacySimulator>(new LegacySimulator(simulatorEnv_->fplog_,
                                                                simulatorEnv_->commRec_,
                                                                simulatorEnv_->multisimCommRec_,
                                                                simulatorEnv_->logger_,
                                                                legacyInput_->numFile,
                                                                legacyInput_->filenames,
                                                                simulatorEnv_->outputEnv_,
                                                                simulatorConfig_->mdrunOptions_,
                                                                simulatorConfig_->startingBehavior_,
                                                                constraintsParam_->vsite,
                                                                constraintsParam_->constr,
                                                                constraintsParam_->enforcedRotation,
                                                                boxDeformation_->deform,
                                                                simulatorModules_->outputProvider,
                                                                simulatorModules_->mdModulesNotifiers,
                                                                legacyInput_->inputrec,
                                                                interactiveMD_->imdSession,
                                                                centerOfMassPulling_->pull_work,
                                                                ionSwapping_->ionSwap,
                                                                topologyData_->top_global,
                                                                topologyData_->localTopology,
                                                                simulatorStateData_->globalState_p,
                                                                simulatorStateData_->localState_p,
                                                                simulatorStateData_->observablesHistory_p,
                                                                topologyData_->mdAtoms,
                                                                profiling_->nrnb,
                                                                profiling_->wallCycle,
                                                                legacyInput_->forceRec,
                                                                simulatorStateData_->enerdata_p,
                                                                simulatorEnv_->observablesReducerBuilder_,
                                                                simulatorStateData_->ekindata_p,
                                                                simulatorConfig_->runScheduleWork_,
                                                                *replicaExchangeParameters_,
                                                                membedHolder_->membed(),
                                                                profiling_->walltimeAccounting,
                                                                std::move(stopHandlerBuilder_),
                                                                simulatorConfig_->mdrunOptions_.rerun));
}

void SimulatorBuilder::add(MembedHolder&& membedHolder)
{
    membedHolder_ = std::make_unique<MembedHolder>(std::move(membedHolder));
}

void SimulatorBuilder::add(ReplicaExchangeParameters&& replicaExchangeParameters)
{
    replicaExchangeParameters_ = std::make_unique<ReplicaExchangeParameters>(replicaExchangeParameters);
}

void SimulatorBuilder::add(std::unique_ptr<ReadCheckpointDataHolder> modularSimulatorCheckpointData)
{
    modularSimulatorCheckpointData_ = std::move(modularSimulatorCheckpointData);
}


} // namespace gmx
