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#ifndef GMX_MDLIB_EXPANDED_H
#define GMX_MDLIB_EXPANDED_H

#include <stdio.h>

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

struct df_history_t;
struct gmx_enerdata_t;
struct t_expanded;
struct t_extmass;
struct t_inputrec;
struct t_lambda;
struct t_mdatoms;
struct t_simtemp;
class t_state;

namespace gmx
{
class MDLogger;
} // namespace gmx

void init_npt_masses(const t_inputrec* ir, t_state* state, t_extmass* MassQ, gmx_bool bInit);

void init_expanded_ensemble(gmx_bool bStateFromCP, const t_inputrec* ir, df_history_t* dfhist, const gmx::MDLogger& mdlog);

int ExpandedEnsembleDynamics(FILE*                 log,
                             const t_inputrec*     ir,
                             const gmx_enerdata_t* enerd,
                             t_state*              state,
                             t_extmass*            MassQ,
                             int                   fep_state,
                             df_history_t*         dfhist,
                             int64_t               step,
                             rvec*                 v,
                             const t_mdatoms*      mdatoms,
                             real*                 realFepState);

void PrintFreeEnergyInfoToFile(FILE*               outfile,
                               const t_lambda*     fep,
                               const t_expanded*   expand,
                               const t_simtemp*    simtemp,
                               const df_history_t* dfhist,
                               int                 fep_state,
                               int                 frequency,
                               int64_t             step);

#endif
