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35 #ifndef GMX_MDLIB_EXPANDED_H
36 #define GMX_MDLIB_EXPANDED_H
40 #include "gromacs/math/vectypes.h"
41 #include "gromacs/utility/basedefinitions.h"
44 struct gmx_enerdata_t
;
53 void init_npt_masses(const t_inputrec
*ir
, t_state
*state
, t_extmass
*MassQ
, gmx_bool bInit
);
55 void init_expanded_ensemble(gmx_bool bStateFromCP
, const t_inputrec
*ir
, df_history_t
*dfhist
);
57 int ExpandedEnsembleDynamics(FILE *log
, const t_inputrec
*ir
, const gmx_enerdata_t
*enerd
,
58 t_state
*state
, t_extmass
*MassQ
, int fep_state
, df_history_t
*dfhist
,
60 rvec
*v
, const t_mdatoms
*mdatoms
);
62 void PrintFreeEnergyInfoToFile(FILE *outfile
, const t_lambda
*fep
, const t_expanded
*expand
,
63 const t_simtemp
*simtemp
, const df_history_t
*dfhist
,
64 int fep_state
, int frequency
, int64_t step
);