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     int     nreal;
  47     int     maxreal;
  48     double *rbuf;
  49 } t_bin;
  50
  51 t_bin *mk_bin();
  52 /* Create a real bin */
  53
  54 void destroy_bin(t_bin *b);
  55 /* Destroy the bin structure */
  56
  57 void reset_bin(t_bin *b);
  58 /* Reset number of entries to zero */
  59
  60 int add_binr(t_bin *b, int nr, const real r[]);
  61 int add_binr(t_bin *b, gmx::ArrayRef<const real> r);
  62 int add_bind(t_bin *b, int nr, const double r[]);
  63 /* Add reals to the bin. Returns index */
  64
  65 void sum_bin(t_bin *b, const t_commrec *cr);
  66 /* Globally sum the reals in the bin */
  67
  68 void extract_binr(t_bin *b, int index, int nr, real r[]);
  69 void extract_binr(t_bin *b, int index, gmx::ArrayRef<real> r);
  70 void extract_bind(t_bin *b, int index, int nr, double r[]);
  71 /* Extract values from the bin, starting from index (see add_bin) */
  72
  73 #endif