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/*! \internal \file
 * \brief
 * Implements test helper routines from toputils.h.
 *
 * \author Teemu Murtola <teemu.murtola@gmail.com>
 * \ingroup module_selection
 */
#include "gmxpre.h"

#include "toputils.h"

#include <cstring>

#include <algorithm>
#include <memory>
#include <numeric>

#include "gromacs/fileio/confio.h"
#include "gromacs/fileio/trxio.h"
#include "gromacs/math/vec.h"
#include "gromacs/topology/atoms.h"
#include "gromacs/topology/mtop_util.h"
#include "gromacs/topology/topology.h"
#include "gromacs/trajectory/trajectoryframe.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/cstringutil.h"
#include "gromacs/utility/gmxassert.h"
#include "gromacs/utility/smalloc.h"

#include "testutils/testfilemanager.h"

namespace gmx
{
namespace test
{

TopologyManager::TopologyManager() : frame_(nullptr) {}

TopologyManager::~TopologyManager()
{
    if (frame_ != nullptr)
    {
        sfree(frame_->x);
        sfree(frame_->v);
        sfree(frame_->f);
        sfree(frame_->index);
        sfree(frame_);
    }

    for (char* atomtype : atomtypes_)
    {
        sfree(atomtype);
    }
}

void TopologyManager::requestFrame()
{
    GMX_RELEASE_ASSERT(mtop_ == nullptr, "Frame must be requested before initializing topology");
    if (frame_ == nullptr)
    {
        snew(frame_, 1);
    }
}

void TopologyManager::requestVelocities()
{
    GMX_RELEASE_ASSERT(frame_ != nullptr, "Velocities requested before requesting a frame");
    frame_->bV = TRUE;
    if (frame_->natoms > 0)
    {
        snew(frame_->v, frame_->natoms);
    }
}

void TopologyManager::requestForces()
{
    GMX_RELEASE_ASSERT(frame_ != nullptr, "Forces requested before requesting a frame");
    frame_->bF = TRUE;
    if (frame_->natoms > 0)
    {
        snew(frame_->f, frame_->natoms);
    }
}

void TopologyManager::loadTopology(const char* filename)
{
    bool    fullTopology;
    PbcType pbcType;
    rvec*   xtop = nullptr;
    matrix  box;

    GMX_RELEASE_ASSERT(mtop_ == nullptr, "Topology initialized more than once");
    mtop_ = std::make_unique<gmx_mtop_t>();
    readConfAndTopology(gmx::test::TestFileManager::getInputFilePath(filename).c_str(),
                        &fullTopology,
                        mtop_.get(),
                        &pbcType,
                        frame_ != nullptr ? &xtop : nullptr,
                        nullptr,
                        box);

    if (frame_ != nullptr)
    {
        GMX_ASSERT(xtop != nullptr, "Keep the static analyzer happy");
        frame_->natoms = mtop_->natoms;
        frame_->bX     = TRUE;
        snew(frame_->x, frame_->natoms);
        std::memcpy(frame_->x, xtop, sizeof(*frame_->x) * frame_->natoms);
        frame_->bBox = TRUE;
        copy_mat(box, frame_->box);
    }

    sfree(xtop);
}

void TopologyManager::initAtoms(int count)
{
    GMX_RELEASE_ASSERT(mtop_ == nullptr, "Topology initialized more than once");
    mtop_ = std::make_unique<gmx_mtop_t>();
    mtop_->moltype.resize(1);
    init_t_atoms(&mtop_->moltype[0].atoms, count, FALSE);
    mtop_->molblock.resize(1);
    mtop_->molblock[0].type = 0;
    mtop_->molblock[0].nmol = 1;
    mtop_->natoms           = count;
    mtop_->finalize();
    GMX_RELEASE_ASSERT(mtop_->maxResiduesPerMoleculeToTriggerRenumber() == 0,
                       "maxres_renum in mtop can be modified by an env.var., that is not supported "
                       "in this test");
    t_atoms& atoms = this->atoms();
    for (int i = 0; i < count; ++i)
    {
        atoms.atom[i].m = (i % 3 == 0 ? 2.0 : 1.0);
    }
    atoms.haveMass = TRUE;
    if (frame_ != nullptr)
    {
        frame_->natoms = count;
        frame_->bX     = TRUE;
        snew(frame_->x, count);
        if (frame_->bV)
        {
            snew(frame_->v, count);
        }
        if (frame_->bF)
        {
            snew(frame_->f, count);
        }
    }
}

void TopologyManager::initAtomTypes(const ArrayRef<const char* const>& types)
{
    GMX_RELEASE_ASSERT(mtop_ != nullptr, "Topology not initialized");
    atomtypes_.reserve(types.size());
    for (const char* type : types)
    {
        atomtypes_.push_back(gmx_strdup(type));
    }
    t_atoms& atoms = this->atoms();
    snew(atoms.atomtype, atoms.nr);
    index j = 0;
    for (int i = 0; i < atoms.nr; ++i, ++j)
    {
        if (j == types.ssize())
        {
            j = 0;
        }
        atoms.atomtype[i] = &atomtypes_[j];
    }
    atoms.haveType = TRUE;
}

void TopologyManager::initTopology(const int numMoleculeTypes, const int numMoleculeBlocks)
{
    GMX_RELEASE_ASSERT(mtop_ == nullptr, "Topology initialized more than once");
    mtop_ = std::make_unique<gmx_mtop_t>();
    mtop_->moltype.resize(numMoleculeTypes);
    mtop_->molblock.resize(numMoleculeBlocks);
}

void TopologyManager::setMoleculeType(const int moleculeTypeIndex, const ArrayRef<const int> residueSizes)
{
    GMX_RELEASE_ASSERT(mtop_ != nullptr, "Topology not initialized");

    // Make a molecule block that refers to a new molecule type
    auto& newMoleculeType = mtop_->moltype[moleculeTypeIndex];
    auto& atoms           = newMoleculeType.atoms;

    auto numAtomsInMolecule = std::accumulate(residueSizes.begin(), residueSizes.end(), 0);
    init_t_atoms(&atoms, numAtomsInMolecule, FALSE);
    atoms.nres = residueSizes.size();

    // Fill the residues in the molecule type
    int  residueIndex = 0;
    auto residueSize  = std::begin(residueSizes);
    for (int i = 0; i < atoms.nr && residueSize != std::end(residueSizes); ++residueSize, ++residueIndex)
    {
        for (int j = 0; i < atoms.nr && j < *residueSize; ++i, ++j)
        {
            atoms.atom[i].resind = residueIndex;
            atoms.atom[i].m      = (i % 3 == 0 ? 2.0 : 1.0);
        }
    }
    atoms.nres     = residueIndex;
    atoms.haveMass = true;
}

void TopologyManager::setMoleculeBlock(const int moleculeBlockIndex,
                                       const int moleculeTypeIndex,
                                       const int numMoleculesToAdd)
{
    GMX_RELEASE_ASSERT(mtop_ != nullptr, "Topology not initialized");

    auto& newMoleculeBlock = mtop_->molblock[moleculeBlockIndex];
    newMoleculeBlock.type  = moleculeTypeIndex;
    newMoleculeBlock.nmol  = numMoleculesToAdd;

    mtop_->natoms += numMoleculesToAdd * mtop_->moltype[moleculeTypeIndex].atoms.nr;
}

void TopologyManager::finalizeTopology()
{
    GMX_RELEASE_ASSERT(mtop_ != nullptr, "Topology not initialized");

    mtop_->haveMoleculeIndices = true;
    mtop_->finalize();
}

void TopologyManager::initUniformResidues(int residueSize)
{
    GMX_RELEASE_ASSERT(mtop_ != nullptr, "Topology not initialized");
    t_atoms& atoms        = this->atoms();
    int      residueIndex = -1;
    for (int i = 0; i < atoms.nr; ++i)
    {
        if (i % residueSize == 0)
        {
            ++residueIndex;
        }
        atoms.atom[i].resind = residueIndex;
    }
    atoms.nres = residueIndex;
}

void TopologyManager::initUniformMolecules(int moleculeSize)
{
    GMX_RELEASE_ASSERT(mtop_ != nullptr, "Topology not initialized");
    GMX_RELEASE_ASSERT(mtop_->molblock.size() == 1,
                       "initUniformMolecules only implemented for a single molblock");
    gmx_molblock_t& molblock = mtop_->molblock[0];
    t_atoms&        atoms    = mtop_->moltype[molblock.type].atoms;
    GMX_RELEASE_ASSERT(atoms.nr % moleculeSize == 0,
                       "The number of atoms should be a multiple of moleculeSize");
    molblock.nmol  = atoms.nr / moleculeSize;
    atoms.nr       = moleculeSize;
    const int nres = atoms.atom[atoms.nr].resind;
    GMX_RELEASE_ASSERT(atoms.atom[atoms.nr - 1].resind != nres,
                       "The residues should break at molecule boundaries");
    atoms.nres                 = nres;
    mtop_->haveMoleculeIndices = true;
    mtop_->finalize();
}

void TopologyManager::initFrameIndices(const ArrayRef<const int>& index)
{
    GMX_RELEASE_ASSERT(frame_ != nullptr, "Frame not initialized");
    GMX_RELEASE_ASSERT(!frame_->bIndex, "Frame atom indices can only be set once");

    frame_->bIndex = TRUE;
    snew(frame_->index, index.size());
    std::copy(index.begin(), index.end(), frame_->index);

    frame_->natoms = index.size();
}

t_atoms& TopologyManager::atoms()
{
    GMX_RELEASE_ASSERT(mtop_ != nullptr, "Topology not initialized");
    GMX_RELEASE_ASSERT(mtop_->natoms == mtop_->moltype[0].atoms.nr,
                       "Test setup assumes all atoms in a single molecule type");
    return mtop_->moltype[0].atoms;
}

} // namespace test
} // namespace gmx
