/*
 * This file is part of the GROMACS molecular simulation package.
 *
 * Copyright 2018- The GROMACS Authors
 * and the project initiators Erik Lindahl, Berk Hess and David van der Spoel.
 * Consult the AUTHORS/COPYING files and https://www.gromacs.org for details.
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/*! \libinternal \file
 * \brief Declares interface to LINCS code.
 *
 * \author Berk Hess <hess@kth.se>
 * \author Mark Abraham <mark.j.abraham@gmail.com>
 * \ingroup module_mdlib
 * \inlibraryapi
 */

#ifndef GMX_MDLIB_LINCS_H
#define GMX_MDLIB_LINCS_H

#include <cstdio>

#include "gromacs/math/vectypes.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/real.h"

struct gmx_mtop_t;
struct gmx_multisim_t;
struct gmx_wallcycle;
class InteractionDefinitions;
struct t_commrec;
struct t_inputrec;
struct t_nrnb;
struct t_pbc;

namespace gmx
{
template<typename>
class ArrayRefWithPadding;
template<typename>
class ArrayRef;
enum class ConstraintVariable : int;
class Lincs;
template<typename>
class ListOfLists;
class ObservablesReducerBuilder;

/*! \brief Return the RMSD of the constraint. */
real lincs_rmsd(const Lincs* lincsd);

/*! \brief Initializes and returns the lincs data struct. */
Lincs* init_lincs(FILE*                            fplog,
                  const gmx_mtop_t&                mtop,
                  int                              nflexcon_global,
                  ArrayRef<const ListOfLists<int>> atomsToConstraintsPerMolType,
                  bool                             bPLINCS,
                  int                              nIter,
                  int                              nProjOrder,
                  ObservablesReducerBuilder*       observablesReducerBuilder);

/*! \brief Destructs the lincs object when it is not nullptr. */
void done_lincs(Lincs* li);

/*! \brief Initialize lincs stuff */
void set_lincs(const InteractionDefinitions& idef,
               int                           numAtoms,
               ArrayRef<const real>          invmass,
               real                          lambda,
               bool                          bDynamics,
               const t_commrec*              cr,
               Lincs*                        li);

/*! \brief Applies LINCS constraints.
 *
 * \returns true if the constraining succeeded. */
bool constrain_lincs(bool                            computeRmsd,
                     const t_inputrec&               ir,
                     int64_t                         step,
                     Lincs*                          lincsd,
                     ArrayRef<const real>            invmass,
                     const t_commrec*                cr,
                     const gmx_multisim_t*           ms,
                     ArrayRefWithPadding<const RVec> x,
                     ArrayRefWithPadding<RVec>       xprime,
                     ArrayRef<RVec>                  min_proj,
                     const matrix                    box,
                     t_pbc*                          pbc,
                     bool                            hasMassPerturbed,
                     real                            lambda,
                     real*                           dvdlambda,
                     real                            invdt,
                     ArrayRef<RVec>                  v,
                     bool                            bCalcVir,
                     tensor                          vir_r_m_dr,
                     ConstraintVariable              econq,
                     t_nrnb*                         nrnb,
                     int                             maxwarn,
                     int*                            warncount,
                     gmx_wallcycle*                  wcycle);

} // namespace gmx

#endif
