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/*! \internal \file
 * \brief Defines the pull element for the modular simulator
 *
 * \author Pascal Merz <pascal.merz@me.com>
 * \ingroup module_modularsimulator
 */

#include "gmxpre.h"

#include "pullelement.h"

#include "gromacs/gmxlib/network.h"
#include "gromacs/mdlib/mdatoms.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/mdtypes/mdatom.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/pulling/output.h"
#include "gromacs/pulling/pull.h"

#include "simulatoralgorithm.h"
#include "statepropagatordata.h"

namespace gmx
{

PullElement::PullElement(bool                 setPbcRefToPrevStepCOM,
                         PbcType              pbcType,
                         StatePropagatorData* statePropagatorData,
                         pull_t*              pullWork,
                         const t_commrec*     commrec,
                         const MDAtoms*       mdAtoms) :
    setPbcRefToPrevStepCOM_(setPbcRefToPrevStepCOM),
    pbcType_(pbcType),
    restoredFromCheckpoint_(false),
    statePropagatorData_(statePropagatorData),
    pullWork_(pullWork),
    commrec_(commrec),
    mdAtoms_(mdAtoms)
{
}

void PullElement::elementSetup()
{
    if (setPbcRefToPrevStepCOM_ && !restoredFromCheckpoint_)
    {
        preparePrevStepPullComNewSimulation(commrec_,
                                            pullWork_,
                                            mdAtoms_->mdatoms()->massT,
                                            statePropagatorData_->constPositionsView().unpaddedArrayRef(),
                                            statePropagatorData_->constBox(),
                                            pbcType_,
                                            std::nullopt);
    }
}

void PullElement::scheduleTask(Step /*unused*/, Time /*unused*/, const RegisterRunFunction& registerRunFunction)
{
    if (setPbcRefToPrevStepCOM_)
    {
        registerRunFunction([this]() { updatePrevStepPullCom(pullWork_, std::nullopt); });
    }
}

void PullElement::schedulePostStep(Step step, Time time, const RegisterRunFunction& registerRunFunction)
{
    // Printing output must happen after all external pull potentials
    // (currently only AWH) were applied, so execute this after step
    if (MAIN(commrec_))
    {
        registerRunFunction([this, step, time]() { pull_print_output(pullWork_, step, time); });
    }
}

namespace
{
/*!
 * \brief Enum describing the contents FreeEnergyPerturbationData::Element writes to modular checkpoint
 *
 * When changing the checkpoint content, add a new element just above Count, and adjust the
 * checkpoint functionality.
 */
enum class CheckpointVersion
{
    Base, //!< First version of modular checkpointing
    Count //!< Number of entries. Add new versions right above this!
};
constexpr auto c_currentVersion = CheckpointVersion(int(CheckpointVersion::Count) - 1);
} // namespace

template<CheckpointDataOperation operation>
static void doCheckpointData(CheckpointData<operation>* checkpointData, ArrayRef<double> previousStepCom)
{
    checkpointVersion(checkpointData, "PullElement version", c_currentVersion);
    checkpointData->arrayRef("Previous step COM positions",
                             makeCheckpointArrayRef<operation>(previousStepCom));
}

void PullElement::saveCheckpointState(std::optional<WriteCheckpointData> checkpointData, const t_commrec* cr)
{
    if (MAIN(cr))
    {
        auto previousStepCom = prevStepPullCom(pullWork_);
        doCheckpointData<CheckpointDataOperation::Write>(&checkpointData.value(), previousStepCom);
    }
}

void PullElement::restoreCheckpointState(std::optional<ReadCheckpointData> checkpointData,
                                         const t_commrec*                  cr)
{
    auto previousStepCom = prevStepPullCom(pullWork_);
    if (MAIN(cr))
    {
        doCheckpointData<CheckpointDataOperation::Read>(&checkpointData.value(), previousStepCom);
    }
    if (haveDDAtomOrdering(*cr))
    {
        gmx_bcast(sizeof(double) * previousStepCom.size(), previousStepCom.data(), cr->mpi_comm_mygroup);
    }
    setPrevStepPullCom(pullWork_, previousStepCom);
    restoredFromCheckpoint_ = true;
}

const std::string& PullElement::clientID()
{
    return identifier_;
}

ISimulatorElement* PullElement::getElementPointerImpl(LegacySimulatorData* legacySimulatorData,
                                                      ModularSimulatorAlgorithmBuilderHelper* builderHelper,
                                                      StatePropagatorData* statePropagatorData,
                                                      EnergyData* /*energyData*/,
                                                      FreeEnergyPerturbationData* /*freeEnergyPerturbationData*/,
                                                      GlobalCommunicationHelper* /*globalCommunicationHelper*/,
                                                      ObservablesReducer* /*observablesReducer*/)
{
    auto* pullElement = builderHelper->storeElement(std::make_unique<PullElement>(
            legacySimulatorData->inputrec->pull->bSetPbcRefToPrevStepCOM,
            legacySimulatorData->inputrec->pbcType,
            statePropagatorData,
            legacySimulatorData->pull_work,
            legacySimulatorData->cr,
            legacySimulatorData->mdAtoms));
    // Printing output is scheduled after the step
    builderHelper->registerPostStepScheduling(
            [pullElement](Step step, Time time, const RegisterRunFunction& registerRunFunction) {
                pullElement->schedulePostStep(step, time, registerRunFunction);
            });
    return pullElement;
}

} // namespace gmx
