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/*! \internal \file
 * \brief SHAKE and LINCS tests.
 *
 * \todo Better tests for virial are needed.
 * \todo Tests for bigger systems to test threads synchronization,
 *       reduction, etc. on the GPU.
 * \todo Tests for algorithms for derivatives.
 * \todo Free-energy perturbation tests
 *
 * \author Artem Zhmurov <zhmurov@gmail.com>
 * \ingroup module_mdlib
 */

#include "gmxpre.h"

#include "constrtestdata.h"

#include "gromacs/utility/smalloc.h"
#include "gromacs/utility/stringutil.h"

namespace gmx
{
namespace test
{

ConstraintsTestData::ConstraintsTestData(const std::string&       title,
                                         int                      numAtoms,
                                         std::vector<real>        masses,
                                         std::vector<int>         constraints,
                                         std::vector<real>        constraintsR0,
                                         bool                     computeVirial,
                                         bool                     compute_dHdLambda,
                                         real                     initialTime,
                                         real                     timestep,
                                         const std::vector<RVec>& x,
                                         const std::vector<RVec>& xPrime,
                                         const std::vector<RVec>& v,
                                         real                     shakeTolerance,
                                         gmx_bool                 shakeUseSOR,
                                         int                      lincsNumIterations,
                                         int                      lincsExpansionOrder,
                                         real                     lincsWarnAngle)
{
    title_    = title;    // Human-friendly name of the system
    numAtoms_ = numAtoms; // Number of atoms

    // Masses of atoms
    masses_ = masses;
    invmass_.resize(numAtoms); // Vector of inverse masses

    for (int i = 0; i < numAtoms; i++)
    {
        invmass_[i] = 1.0 / masses.at(i);
    }

    // Saving constraints to check if they are satisfied after algorithm was applied
    constraints_   = constraints;   // Constraints indices (in type-i-j format)
    constraintsR0_ = constraintsR0; // Equilibrium distances for each type of constraint

    invdt_ = 1.0 / timestep; // Inverse timestep

    // Input record - data that usually comes from configuration file (.mdp)
    ir_.efep    = FreeEnergyPerturbationType::No;
    ir_.init_t  = initialTime;
    ir_.delta_t = timestep;
    ir_.eI      = IntegrationAlgorithm::MD;

    // Virial evaluation
    computeVirial_ = computeVirial;
    if (computeVirial)
    {
        for (int i = 0; i < DIM; i++)
        {
            for (int j = 0; j < DIM; j++)
            {
                virialScaled_[i][j] = 0;
            }
        }
    }

    // Free energy evaluation
    hasMassPerturbed_  = false;
    lambda_            = 0.0;
    compute_dHdLambda_ = compute_dHdLambda;
    dHdLambda_         = 0;
    if (compute_dHdLambda_)
    {
        ir_.efep = FreeEnergyPerturbationType::Yes;
    }
    else
    {
        ir_.efep = FreeEnergyPerturbationType::No;
    }

    int maxType = 0;
    for (index i = 0; i < ssize(constraints); i += 3)
    {
        if (maxType < constraints.at(i))
        {
            maxType = constraints.at(i);
        }
    }
    auto& iparams = mtop_.ffparams.iparams;
    iparams.resize(maxType + 1);
    for (index i = 0; i < ssize(constraints) / 3; i++)
    {
        iparams[constraints.at(3 * i)].constr.dA = constraintsR0.at(constraints.at(3 * i));
        iparams[constraints.at(3 * i)].constr.dB = constraintsR0.at(constraints.at(3 * i));
    }
    idef_ = std::make_unique<InteractionDefinitions>(mtop_.ffparams);
    for (index i = 0; i < ssize(constraints); i++)
    {
        idef_->il[F_CONSTR].iatoms.push_back(constraints.at(i));
    }

    // Constraints and their parameters (global topology)
    InteractionList interactionList;
    interactionList.iatoms.resize(constraints.size());
    std::copy(constraints.begin(), constraints.end(), interactionList.iatoms.begin());
    InteractionList interactionListEmpty;
    interactionListEmpty.iatoms.resize(0);

    gmx_moltype_t molType;
    molType.atoms.nr             = numAtoms;
    molType.ilist.at(F_CONSTR)   = interactionList;
    molType.ilist.at(F_CONSTRNC) = interactionListEmpty;
    mtop_.moltype.push_back(molType);

    gmx_molblock_t molBlock;
    molBlock.type = 0;
    molBlock.nmol = 1;
    mtop_.molblock.push_back(molBlock);

    mtop_.natoms                      = numAtoms;
    mtop_.bIntermolecularInteractions = false;

    // Coordinates and velocities
    x_.resizeWithPadding(numAtoms);
    xPrime_.resizeWithPadding(numAtoms);
    xPrime0_.resizeWithPadding(numAtoms);
    xPrime2_.resizeWithPadding(numAtoms);

    v_.resizeWithPadding(numAtoms);
    v0_.resizeWithPadding(numAtoms);

    std::copy(x.begin(), x.end(), x_.begin());
    std::copy(xPrime.begin(), xPrime.end(), xPrime_.begin());
    std::copy(xPrime.begin(), xPrime.end(), xPrime0_.begin());
    std::copy(xPrime.begin(), xPrime.end(), xPrime2_.begin());

    std::copy(v.begin(), v.end(), v_.begin());
    std::copy(v.begin(), v.end(), v0_.begin());

    // SHAKE-specific parameters
    ir_.shake_tol = shakeTolerance;
    ir_.bShakeSOR = shakeUseSOR;

    // LINCS-specific parameters
    ir_.nLincsIter     = lincsNumIterations;
    ir_.nProjOrder     = lincsExpansionOrder;
    ir_.LincsWarnAngle = lincsWarnAngle;
}

/*! \brief
 * Reset the data structure so it can be reused.
 *
 * Set the coordinates and velocities back to their values before
 * constraining. The scaled virial tensor and dHdLambda are zeroed.
 *
 */
void ConstraintsTestData::reset()
{
    xPrime_  = xPrime0_;
    xPrime2_ = xPrime0_;
    v_       = v0_;

    if (computeVirial_)
    {
        for (int i = 0; i < DIM; i++)
        {
            for (int j = 0; j < DIM; j++)
            {
                virialScaled_[i][j] = 0;
            }
        }
    }
    dHdLambda_ = 0;
}

} // namespace test
} // namespace gmx
