src/gromacs/mdlib/rbin.h

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  37 #ifndef GMX_MDLIB_RBIN_H
  38 #define GMX_MDLIB_RBIN_H
  39
  40 #include "gromacs/utility/arrayref.h"
  41 #include "gromacs/utility/real.h"
  42
  43 struct t_commrec;
  44
  45 typedef struct
  46 {
  47     int     nreal;
  48     int     maxreal;
  49     double* rbuf;
  50 } t_bin;
  51
  52 t_bin* mk_bin();
  53 /* Create a real bin */
  54
  55 void destroy_bin(t_bin* b);
  56 /* Destroy the bin structure */
  57
  58 void reset_bin(t_bin* b);
  59 /* Reset number of entries to zero */
  60
  61 int add_binr(t_bin* b, int nr, const real r[]);
  62 int add_binr(t_bin* b, gmx::ArrayRef<const real> r);
  63 int add_bind(t_bin* b, int nr, const double r[]);
  64 /* Add reals to the bin. Returns index */
  65
  66 void sum_bin(t_bin* b, const t_commrec* cr);
  67 /* Globally sum the reals in the bin */
  68
  69 void extract_binr(t_bin* b, int index, int nr, real r[]);
  70 void extract_binr(t_bin* b, int index, gmx::ArrayRef<real> r);
  71 void extract_bind(t_bin* b, int index, int nr, double r[]);
  72 /* Extract values from the bin, starting from index (see add_bin) */
  73
  74 #endif