src/gromacs/mdlib/stat.h

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  38
  39 #ifndef GMX_MDLIB_STAT_H
  40 #define GMX_MDLIB_STAT_H
  41
  42 #include "gromacs/math/vectypes.h"
  43
  44 struct gmx_ekindata_t;
  45 struct gmx_enerdata_t;
  46 struct t_vcm;
  47 struct t_inputrec;
  48 struct t_commrec;
  49
  50 namespace gmx
  51 {
  52 class Constraints;
  53 }
  54
  55 typedef struct gmx_global_stat* gmx_global_stat_t;
  56
  57 gmx_global_stat_t global_stat_init(const t_inputrec* ir);
  58
  59 void global_stat_destroy(gmx_global_stat_t gs);
  60
  61 /*! \brief All-reduce energy-like quantities over cr->mpi_comm_mysim  */
  62 void global_stat(const gmx_global_stat*  gs,
  63                  const t_commrec*        cr,
  64                  gmx_enerdata_t*         enerd,
  65                  tensor                  fvir,
  66                  tensor                  svir,
  67                  rvec                    mu_tot,
  68                  const t_inputrec*       inputrec,
  69                  gmx_ekindata_t*         ekind,
  70                  const gmx::Constraints* constr,
  71                  t_vcm*                  vcm,
  72                  int                     nsig,
  73                  real*                   sig,
  74                  int*                    totalNumberOfBondedInteractions,
  75                  gmx_bool                bSumEkinhOld,
  76                  int                     flags);
  77
  78 /*! \brief Returns TRUE if io should be done */
  79 inline bool do_per_step(int64_t step, int64_t nstep)
  80 {
  81     if (nstep != 0)
  82     {
  83         return (step % nstep) == 0;
  84     }
  85     else
  86     {
  87         return false;
  88     }
  89 }
  90
  91 #endif // GMX_MDLIB_STAT_H