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35 #ifndef GMX_MDLIB_EXPANDED_H
36 #define GMX_MDLIB_EXPANDED_H
40 #include "gromacs/math/vectypes.h"
43 struct gmx_enerdata_t;
57 void init_npt_masses(const t_inputrec* ir, t_state* state, t_extmass* MassQ, bool bInit);
59 void init_expanded_ensemble(bool bStateFromCP, const t_inputrec* ir, df_history_t* dfhist);
61 int ExpandedEnsembleDynamics(FILE* log,
63 const gmx_enerdata_t* enerd,
71 gmx::ArrayRef<const unsigned short> cTC);
74 * \brief Return a new lambda state using expanded ensemble
76 * \param log File pointer to the log file
77 * \param ir The input record
78 * \param enerd Data for energy output.
79 * \param fep_state The current lambda state
80 * \param dfhist Free energy sampling history struct
81 * \param step The current simulation step
82 * \return The new lambda state
84 int expandedEnsembleUpdateLambdaState(FILE* log,
86 const gmx_enerdata_t* enerd,
91 void PrintFreeEnergyInfoToFile(FILE* outfile,
93 const t_expanded* expand,
94 const t_simtemp* simtemp,
95 const df_history_t* dfhist,