src/gromacs/mdlib/expanded.h

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  35 #ifndef GMX_MDLIB_EXPANDED_H
  36 #define GMX_MDLIB_EXPANDED_H
  37
  38 #include <stdio.h>
  39
  40 #include "gromacs/math/vectypes.h"
  41 #include "gromacs/utility/basedefinitions.h"
  42
  43 struct df_history_t;
  44 struct gmx_enerdata_t;
  45 struct t_expanded;
  46 struct t_extmass;
  47 struct t_inputrec;
  48 struct t_lambda;
  49 struct t_mdatoms;
  50 struct t_simtemp;
  51 class t_state;
  52
  53 void init_npt_masses(t_inputrec *ir, t_state *state, t_extmass *MassQ, gmx_bool bInit);
  54
  55 void init_expanded_ensemble(gmx_bool bStateFromCP, t_inputrec *ir, df_history_t *dfhist);
  56
  57 int ExpandedEnsembleDynamics(FILE *log, t_inputrec *ir, gmx_enerdata_t *enerd,
  58                              t_state *state, t_extmass *MassQ, int fep_state, df_history_t *dfhist,
  59                              gmx_int64_t step,
  60                              rvec *v, t_mdatoms *mdatoms);
  61
  62 void PrintFreeEnergyInfoToFile(FILE *outfile, t_lambda *fep, t_expanded *expand, t_simtemp *simtemp, df_history_t *dfhist,
  63                                int fep_state, int frequency, gmx_int64_t step);
  64
  65 #endif