include/ebin.h

   1 /*
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  38
  39 #ifndef _ebin_h
  40 #define _ebin_h
  41
  42 #include "sysstuff.h"
  43 #include "typedefs.h"
  44 #include "enxio.h"
  45
  46 #ifdef __cplusplus
  47 extern "C" {
  48 #endif
  49
  50
  51 /* This is a running averaging structure ('energy bin') for use during mdrun. */
  52 typedef struct {
  53     int             nener;
  54     gmx_enxnm_t    *enm;
  55     gmx_large_int_t nsteps;
  56     gmx_large_int_t nsum;
  57     t_energy       *e;
  58     gmx_large_int_t nsteps_sim;
  59     gmx_large_int_t nsum_sim;
  60     t_energy       *e_sim;
  61 } t_ebin;
  62
  63 enum {
  64     eprNORMAL, eprAVER, eprRMS, eprNR
  65 };
  66
  67 t_ebin *mk_ebin(void);
  68 /* Create an energy bin */
  69
  70 int get_ebin_space(t_ebin *eb, int nener, const char *enm[], const char *unit);
  71
  72 /* Create space in the energy bin and register names.
  73  * The enm array must be static, because the contents are not copied,
  74  * but only the pointers.
  75  * Function returns an index number that must be used in subsequent
  76  * calls to add_ebin.
  77  */
  78
  79 void add_ebin(t_ebin *eb, int index, int nener, real ener[], gmx_bool bSum);
  80 /* Add nener reals (eg. energies, box-lengths, pressures) to the
  81  * energy bin at position index.
  82  * If bSum is TRUE then the reals are also added to the sum
  83  * and sum of squares.
  84  */
  85
  86 void ebin_increase_count(t_ebin *eb, gmx_bool bSum);
  87 /* Increase the counters for the sums.
  88  * This routine should be called AFTER all add_ebin calls for this step.
  89  */
  90
  91 void reset_ebin_sums(t_ebin *eb);
  92 /* Reset the average and fluctuation sums */
  93
  94 void pr_ebin(FILE *fp, t_ebin *eb, int index, int nener, int nperline,
  95              int prmode, gmx_bool bPrHead);
  96 /* Print the contents of the energy bin. If nener = -1 ALL energies from
  97  * index to the end will be printed. We will print nperline entries on a text
  98  * line (advisory <= 5). prmode may be any of the above listed enum values.
  99  * tsteps is used only when eprAVER or eprRMS is set.
 100  * If bPrHead than the header is printed.
 101  */
 102
 103 #ifdef __cplusplus
 104 }
 105 #endif
 106
 107 #endif  /* _ebin_h */