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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/mdtypes/checkpointdata.h"
#include "gromacs/mdtypes/mdrunoptions.h"
#include "gromacs/mdtypes/state.h"
#include "gromacs/modularsimulator/modularsimulator.h"
#include "gromacs/topology/topology.h"
#include "gromacs/utility/mdmodulenotification.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_->mdModulesNotifier, legacyInput_->inputrec,
                        interactiveMD_->imdSession, centerOfMassPulling_->pull_work, ionSwapping_->ionSwap,
                        topologyData_->top_global, simulatorStateData_->globalState_p,
                        simulatorStateData_->observablesHistory_p, topologyData_->mdAtoms,
                        profiling_->nrnb, profiling_->wallCycle, legacyInput_->forceRec,
                        simulatorStateData_->enerdata_p, 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_->mdModulesNotifier,
            legacyInput_->inputrec, interactiveMD_->imdSession, centerOfMassPulling_->pull_work,
            ionSwapping_->ionSwap, topologyData_->top_global, simulatorStateData_->globalState_p,
            simulatorStateData_->observablesHistory_p, topologyData_->mdAtoms, profiling_->nrnb,
            profiling_->wallCycle, legacyInput_->forceRec, simulatorStateData_->enerdata_p,
            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
