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/*! \internal \file
 * \brief
 * Implements ParticleSequencer class
 *
 * \author Victor Holanda <victor.holanda@cscs.ch>
 * \author Joe Jordan <ejjordan@kth.se>
 * \author Prashanth Kanduri <kanduri@cscs.ch>
 * \author Sebastian Keller <keller@cscs.ch>
 * \author Artem Zhmurov <zhmurov@gmail.com>
 */

#include "nblib/particlesequencer.h"

#include <algorithm>

#include "nblib/exception.h"

namespace nblib
{

int ParticleSequencer::operator()(const MoleculeName& moleculeName,
                                  int                 moleculeNr,
                                  const ResidueName&  residueName,
                                  const ParticleName& particleName) const
{
    try
    {
        return data_.at(moleculeName).at(moleculeNr).at(residueName).at(particleName);
    }
    catch (const std::out_of_range& outOfRange)
    {
        if (moleculeName.value() == residueName.value())
        {
            printf("No particle %s in residue %s in molecule %s found\n",
                   particleName.value().c_str(),
                   residueName.value().c_str(),
                   moleculeName.value().c_str());
        }
        else
        {
            printf("No particle %s in molecule %s found\n",
                   particleName.value().c_str(),
                   moleculeName.value().c_str());
        }

        throw InputException(outOfRange.what());
    }
}

void ParticleSequencer::build(const std::vector<std::tuple<Molecule, int>>& moleculesList)
{
    int currentID = 0;
    for (const auto& molNumberTuple : moleculesList)
    {
        const Molecule& molecule = std::get<0>(molNumberTuple);
        const size_t    numMols  = std::get<1>(molNumberTuple);

        auto& moleculeMap = data_[molecule.name()];

        for (size_t i = 0; i < numMols; ++i)
        {
            auto& moleculeNrMap = moleculeMap[i];
            for (int j = 0; j < molecule.numParticlesInMolecule(); ++j)
            {
                moleculeNrMap[molecule.residueName(j)][molecule.particleName(j)] = currentID++;
            }
        }
    }
}

} // namespace nblib
