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/*! \internal \file
 * \brief
 * QMMMTopologyPrepocessor class responsible for
 * all modificatios of the topology during input pre-processing
 *
 * \author Dmitry Morozov <dmitry.morozov@jyu.fi>
 * \ingroup module_applied_forces
 */
#ifndef GMX_APPLIED_FORCES_QMMMTOPOLOGYPREPROCESSOR_H
#define GMX_APPLIED_FORCES_QMMMTOPOLOGYPREPROCESSOR_H

#include <set>
#include <string>

#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/basedefinitions.h"

#include "qmmmtypes.h"

struct gmx_mtop_t;

namespace gmx
{

/*! \internal
 * \brief Contains various information about topology modifications
 * Used for statistics during topology pre-processing within QMMMTopologyPreprocessor class
 */
struct QMMMTopologyInfo
{
    //! Total number of MM atoms
    int numMMAtoms = 0;
    //! Total number of QM atoms
    int numQMAtoms = 0;
    //! Total remaining charge of MM part
    real remainingMMCharge = 0.0;
    //! Total classical charge removed from QM atoms
    real totalClassicalChargeOfQMAtoms = 0.0;
    //! Total number of Non-bonded (LJ) exclusions made for QM-QM interactions
    int numExclusionsMade = 0;
    //! Total number of removed classical Bonds between QM-QM atoms
    int numBondsRemoved = 0;
    //! Total number of removed classical Angles between QM-QM atoms
    int numAnglesRemoved = 0;
    //! Total number of removed classical Dihedrals between QM-QM atoms
    int numDihedralsRemoved = 0;
    //! Total number of removed F_SETTLE between QM-QM atoms
    int numSettleRemoved = 0;
    //! Total number of empty chemical bonds (F_CONNBONDS) added between QM-QM atoms
    int numConnBondsAdded = 0;
    //! Total number of virtual sites, that consisting of QM atoms only, which charge has been removed
    int numVirtualSitesModified = 0;
    //! Total number of constrained bonds within QM subsystem
    int numConstrainedBondsInQMSubsystem = 0;
    //! Total number of broken bonds between QM and MM atoms (Link Frontier)
    int numLinkBonds = 0;
};

/*! \internal
 * \brief Class implementing gmx_mtop_t QMMM modifications during preprocessing
 * 1) Split QM-containing molecules from other molecules in blocks
 * 2) Nullify charges on all virtual sites consisting of QM only atoms
 * 3) Nullifies charges on all QM atoms
 * 4) Excludes LJ interactions between QM atoms
 * 5) Builds vector with atomic numbers of all atoms
 * 6) Makes F_CONNBOND between atoms within QM region
 * 7) Removes angles and settles containing 2 or more QM atoms
 * 8) Removes dihedrals containing 3 or more QM atoms
 * 9) Builds vector containing pairs of bonded QM - MM atoms (Link frontier)
 */
class QMMMTopologyPreprocessor
{
public:
    /*! \brief Constructor for QMMMTopologyPreprocessor from its parameters
     *
     * \param[in] qmIndices Array with global indicies of QM atoms
     */
    QMMMTopologyPreprocessor(ArrayRef<const index> qmIndices);

    /*! \brief Pocesses mtop topology and prepares atomNumbers_ and linkFrontier_ vectors
     * Builds topInfo_ containing information about topology modifications
     *
     * \param[in,out] mtop Topology that needs to be modified
     */
    void preprocess(gmx_mtop_t* mtop);

    //! \brief Returns data about modifications made via QMMMTopologyInfo
    const QMMMTopologyInfo& topInfo() const;

    //! \brief Returns view of atomic numbers for all atoms in the processed topology
    ArrayRef<const int> atomNumbers() const;

    //! \brief Returns view of point charges for all atoms in the processed topology
    ArrayRef<const real> atomCharges() const;

    //! \brief Returns view of the whole Link Frontier for the processed topology
    ArrayRef<const LinkFrontier> linkFrontier() const;

private:
    //! Retruns true if globalAtomIndex belongs to QM region
    bool isQMAtom(index globalAtomIndex);

    /*! \brief Splits QM containing molecules out of MM blocks in topology
     * Modifies blocks in topology
     * Updates bQMBlock vector containing QM flags of all blocks in modified mtop
     */
    void splitQMblocks(gmx_mtop_t* mtop);

    /*! \brief Removes classical charges from QM atoms
     * Provides data about removed charge via topInfo_
     */
    void removeQMClassicalCharges(gmx_mtop_t* mtop);

    //! \brief Build exlusion list for LJ interactions between QM atoms
    void addQMLJExclusions(gmx_mtop_t* mtop);

    /*! \brief Builds atomNumbers_ vector
     * Provides data about total number of QM and MM atoms via topInfo_
     */
    void buildQMMMAtomNumbers(gmx_mtop_t* mtop);

    /*! \brief Modifies pairwise bonded interactions
     * Removes any other pairwise bonded interactions between QM-QM atoms
     * Creates F_CONNBOND between QM atoms
     * Any restraints and constraints will be kept
     * Provides data about modifications via topInfo_
     */
    void modifyQMMMTwoCenterInteractions(gmx_mtop_t* mtop);

    /*! \brief Builds link_ vector with pairs of atoms indicting broken QM - MM chemical bonds.
     * Also performs search of constrained bonds within QM subsystem.
     */
    void buildQMMMLink(gmx_mtop_t* mtop);

    /*! \brief Modifies three-centers interactions (i.e. Angles, Settles)
     * Removes any other three-centers bonded interactions including 2 or more QM atoms
     * Any restraints and constraints will be kept
     * Any F_SETTLE containing QM atoms will be converted to the pair of F_CONNBONDS
     * Provides data about modifications via topInfo_
     */
    void modifyQMMMThreeCenterInteractions(gmx_mtop_t* mtop);

    /*! \brief Modifies four-centers interactions
     * Removes any other four-centers bonded interactions including 3 or more QM atoms
     * Any restraints and constraints will be kept
     * Provides data about modifications via topInfo_
     */
    void modifyQMMMFourCenterInteractions(gmx_mtop_t* mtop);

    //! \brief Removes charge from all virtual sites which are consists of only QM atoms
    void modifyQMMMVirtualSites(gmx_mtop_t* mtop);

    //! Vector indicating which molblocks have QM atoms
    std::vector<bool> bQMBlock_;
    /*! \brief Global indices of QM atoms;
     * The dominant operation is search and we also expect the set of qm atoms to be very small
     * relative to the rest, so set should outperform unordered set, i.e. unsorted std::vector.
     */
    std::set<int> qmIndices_;
    //! Vector with atom numbers for the whole system
    std::vector<int> atomNumbers_;
    //! Vector with atom point charges for the whole system
    std::vector<real> atomCharges_;
    //! Vector with pairs of indices defining broken bonds in QMMM
    std::vector<LinkFrontier> linkFrontier_;
    //! Structure with information about modifications made
    QMMMTopologyInfo topInfo_;
};

} // namespace gmx

#endif
