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#ifndef GROMACS_RESTRAINT_RESTRAINTPOTENTIAL_H
#define GROMACS_RESTRAINT_RESTRAINTPOTENTIAL_H

/*!
 * \defgroup module_restraint MD restraints
 * \inpublicapi
 * \brief Apply restraints during MD integration.
 *
 * The classes here are available through the public API. To write a restraint
 * plugin, implement gmx::IRestraintPotential with a calculation method that
 * produces a PotentialPointData for each site to which MD forces will be applied.
 */
/*! \file
 * \brief Declare generic interface for restraint implementations.
 *
 * \author M. Eric Irrgang <ericirrgang@gmail.com>
 *
 * \inpublicapi
 * \ingroup module_restraint
 */

#include <functional>
#include <memory>
#include <ostream>
#include <vector>

#include "gromacs/math/vectypes.h"

// TODO(3152): Get from a header once the public API settles down a bit.
namespace gmxapi
{
class SessionResources;
}

namespace gmx
{

/*!
 * \brief Provide a vector type name with a more stable interface than RVec and a more stable
 * implementation than vec3<>.
 *
 * \warning ABI depends on compile-time value of GMX_DOUBLE, which is usually provided
 * through the build system by `target_link_libraries(... Gromacs::libgromacs)` in the
 * client's `CMakeLists.txt`.
 *
 * \ingroup module_restraint
 *
 * \internal
 * Type alias is used at namespace level
 */
using Vector = ::gmx::RVec;

/*!
 * \brief Structure to hold the results of IRestraintPotential::evaluate().
 *
 * \warning ABI depends on compile-time value of GMX_DOUBLE, which is usually provided
 * through the build system by `target_link_libraries(... Gromacs::libgromacs)` in the
 * client's `CMakeLists.txt`.
 *
 * \ingroup module_restraint
 */
class PotentialPointData
{
public:
    /*!
     * \brief Initialize a new data structure.
     */
    PotentialPointData() : PotentialPointData{ Vector(0., 0., 0.), real(0.0) } {}

    /*!
     * \brief Initialize from an argument list
     *
     * \param f Force vector.
     * \param e Energy value.
     *
     * Note that if force was calculated as a scalar, it needs to be multiplied by a unit
     * vector in the direction to which it should be applied.
     */
    PotentialPointData(const Vector& f, const real e) : force(f), energy(e) {}

    /*!
     * \brief Force vector calculated for first position.
     */
    Vector force;

    /*!
     * \brief Potential energy calculated for this interaction.
     */
    real energy;
};

/*!
 * \brief Interface for Restraint potentials.
 *
 * Derive from this interface class to implement a restraint potential. The derived class
 * must implement the evaluate() member function that produces a PotentialPointData instance.
 * For various convenience functions and to decouple the internal library
 * interface from implementations of potentials, it is expected that
 * restraints will be programmed by subclassing gmx::RestraintPotential<>
 * rather than gmx::IRestraintPotential.
 *
 * For a set of \f$n\f$ coordinates, generate a force field according to a
 * scalar potential that is a fun. \f$F_i = - \nabla_{q_i} \Phi (q_0, q_1, ... q_n; t)\f$
 *
 * Potentials implemented with these classes may be long ranged and are appropriate
 * for only a small number of particles to avoid substantial performance impact.
 *
 * The indices in the above equation refer to the input and output sites specified
 * before the simulation is started. In the current interface, the evaluate() virtual
 * function allows an implementer to calculate the energy and force acting at the
 * first of a pair of sites. The equal and opposite force is applied at the second site.
 *
 * The potential function is evaluated with a time argument
 * and can be updated during the simulation.
 * For non-time-varying potentials, the time argument may still be useful for
 * internal optimizations, such as managing cached values.
 *
 * In the simplest and most common case, pairs of sites (atoms or groups)
 * are specified by the user and then, during integration, GROMACS provides
 * the current positions of each pair for the restraint potential to be evaluated.
 * In such a case, the potential can be implemented by overriding evaluate().
 * \todo Template headers can help to build compatible calculation methods with different input
 * requirements. For reference, see https://github.com/kassonlab/sample_restraint
 *
 * \warning ABI depends on compile-time value of GMX_DOUBLE, which is usually provided
 * through the build system by `target_link_libraries(... Gromacs::libgromacs)` in the
 * client's `CMakeLists.txt`.
 *
 * \ingroup module_restraint
 */
class IRestraintPotential
{
public:
    virtual ~IRestraintPotential() = default;

    /*!
     * \brief Calculate a force vector according to two input positions at a given time.
     *
     * If not overridden by derived class, returns a zero vector.
     * \param r1 position of first site
     * \param r2 position of second site
     * \param t simulation time in picoseconds
     * \return force vector and potential energy to be applied by calling code.
     *
     * \todo The virtual function call should be replaced by a (table of) function objects retrieved before the run.
     */
    virtual PotentialPointData evaluate(Vector r1, Vector r2, double t) = 0;


    /*!
     * \brief Call-back hook for restraint implementations.
     *
     * An update function to be called on the simulation main rank/thread periodically
     * by the Restraint framework.
     * Receives the same input as the evaluate() method, but is only called on the main
     * rank of a simulation to allow implementation code to be thread-safe without knowing
     * anything about the domain decomposition.
     *
     * \param v position of the first site
     * \param v0 position of the second site
     * \param t simulation time
     *
     * \internal
     * We give the definition here because we don't want plugins to have to link against
     * libgromacs right now (complicated header maintenance and no API stability guarantees).
     * But once we've had plugin restraints wrap themselves in a Restraint template,
     * we can set update = 0
     *
     * \todo: Provide gmxapi facility for plugin restraints to wrap themselves
     * with a default implementation to let this class be pure virtual.
     */
    virtual void update(gmx::Vector v, gmx::Vector v0, double t)
    {
        (void)v;
        (void)v0;
        (void)t;
    }


    /*!
     * \brief Find out what sites this restraint is configured to act on.
     * \return
     */
    [[nodiscard]] virtual std::vector<int> sites() const = 0;

    /*!
     * \brief Allow Session-mediated interaction with other resources or workflow elements.
     *
     * \param resources temporary access to the resources provided by the session for additional configuration.
     *
     * A module implements this method to receive a handle to resources configured for this particular workflow
     * element.
     *
     * \internal
     * \todo This should be more general than the RestraintPotential interface.
     */
    virtual void bindSession(gmxapi::SessionResources* resources) { (void)resources; }
};

} // end namespace gmx

#endif // GMX_PULLING_PULLPOTENTIAL_H
