src/gromacs/mdlib/trajectory_writing.h

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  38 #ifndef GMX_MDLIB_TRAJECTORY_WRITING_H
  39 #define GMX_MDLIB_TRAJECTORY_WRITING_H
  40
  41 #include <stdio.h>
  42
  43 #include "gromacs/mdlib/energyoutput.h"
  44 #include "gromacs/mdlib/mdoutf.h"
  45 #include "gromacs/timing/wallcycle.h"
  46
  47 struct gmx_ekindata_t;
  48 struct gmx_mtop_t;
  49 struct ObservablesHistory;
  50 struct t_commrec;
  51 struct t_filenm;
  52 struct t_forcerec;
  53
  54 namespace gmx
  55 {
  56 class EnergyOutput;
  57 }
  58
  59 /*! \brief Wrapper routine for writing trajectories during mdrun
  60  *
  61  * This routine does communication (e.g. collecting distributed coordinates)
  62  */
  63 void do_md_trajectory_writing(FILE*                          fplog,
  64                               struct t_commrec*              cr,
  65                               int                            nfile,
  66                               const t_filenm                 fnm[],
  67                               int64_t                        step,
  68                               int64_t                        step_rel,
  69                               double                         t,
  70                               const t_inputrec*              ir,
  71                               t_state*                       state,
  72                               t_state*                       state_global,
  73                               ObservablesHistory*            observablesHistory,
  74                               const gmx_mtop_t*              top_global,
  75                               t_forcerec*                    fr,
  76                               gmx_mdoutf_t                   outf,
  77                               const gmx::EnergyOutput&       energyOutput,
  78                               gmx_ekindata_t*                ekind,
  79                               gmx::ArrayRef<const gmx::RVec> f,
  80                               gmx_bool                       bCPT,
  81                               gmx_bool                       bRerunMD,
  82                               gmx_bool                       bLastStep,
  83                               gmx_bool                       bDoConfOut,
  84                               gmx_bool                       bSumEkinhOld);
  85
  86
  87 #endif