src/gromacs/mdlib/ebin.h

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  37 #ifndef GMX_MDLIB_EBIN_H
  38 #define GMX_MDLIB_EBIN_H
  39
  40 #include <stdio.h>
  41
  42 #include "gromacs/fileio/enxio.h"
  43 #include "gromacs/trajectory/energy.h"
  44 #include "gromacs/utility/basedefinitions.h"
  45
  46 /* This is a running averaging structure ('energy bin') for use during mdrun. */
  47 typedef struct {
  48     int             nener;
  49     gmx_enxnm_t    *enm;
  50     gmx_int64_t     nsteps;
  51     gmx_int64_t     nsum;
  52     t_energy       *e;
  53     gmx_int64_t     nsteps_sim;
  54     gmx_int64_t     nsum_sim;
  55     t_energy       *e_sim;
  56 } t_ebin;
  57
  58 enum {
  59     eprNORMAL, eprAVER, eprRMS, eprNR
  60 };
  61
  62 t_ebin *mk_ebin(void);
  63 /* Create an energy bin */
  64
  65 int get_ebin_space(t_ebin *eb, int nener, const char *enm[], const char *unit);
  66
  67 /* Create space in the energy bin and register names.
  68  * The enm array must be static, because the contents are not copied,
  69  * but only the pointers.
  70  * Function returns an index number that must be used in subsequent
  71  * calls to add_ebin.
  72  */
  73
  74 void add_ebin(t_ebin *eb, int index, int nener, real ener[], gmx_bool bSum);
  75 /* Add nener reals (eg. energies, box-lengths, pressures) to the
  76  * energy bin at position index.
  77  * If bSum is TRUE then the reals are also added to the sum
  78  * and sum of squares.
  79  */
  80
  81 void ebin_increase_count(t_ebin *eb, gmx_bool bSum);
  82 /* Increase the counters for the sums.
  83  * This routine should be called AFTER all add_ebin calls for this step.
  84  */
  85
  86 void reset_ebin_sums(t_ebin *eb);
  87 /* Reset the average and fluctuation sums */
  88
  89 void pr_ebin(FILE *fp, t_ebin *eb, int index, int nener, int nperline,
  90              int prmode, gmx_bool bPrHead);
  91 /* Print the contents of the energy bin. If nener = -1 ALL energies from
  92  * index to the end will be printed. We will print nperline entries on a text
  93  * line (advisory <= 5). prmode may be any of the above listed enum values.
  94  * tsteps is used only when eprAVER or eprRMS is set.
  95  * If bPrHead than the header is printed.
  96  */
  97
  98 #endif