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48 /* This is a running averaging structure ('energy bin') for use during mdrun. */
52 gmx_large_int_t nsteps;
55 gmx_large_int_t nsteps_sim;
56 gmx_large_int_t nsum_sim;
61 eprNORMAL, eprAVER, eprRMS, eprNR
64 t_ebin *mk_ebin(void);
65 /* Create an energy bin */
67 int get_ebin_space(t_ebin *eb, int nener, const char *enm[], const char *unit);
69 /* Create space in the energy bin and register names.
70 * The enm array must be static, because the contents are not copied,
71 * but only the pointers.
72 * Function returns an index number that must be used in subsequent
76 void add_ebin(t_ebin *eb, int index, int nener, real ener[], gmx_bool bSum);
77 /* Add nener reals (eg. energies, box-lengths, pressures) to the
78 * energy bin at position index.
79 * If bSum is TRUE then the reals are also added to the sum
83 void ebin_increase_count(t_ebin *eb, gmx_bool bSum);
84 /* Increase the counters for the sums.
85 * This routine should be called AFTER all add_ebin calls for this step.
88 void reset_ebin_sums(t_ebin *eb);
89 /* Reset the average and fluctuation sums */
91 void pr_ebin(FILE *fp, t_ebin *eb, int index, int nener, int nperline,
92 int prmode, gmx_bool bPrHead);
93 /* Print the contents of the energy bin. If nener = -1 ALL energies from
94 * index to the end will be printed. We will print nperline entries on a text
95 * line (advisory <= 5). prmode may be any of the above listed enum values.
96 * tsteps is used only when eprAVER or eprRMS is set.
97 * If bPrHead than the header is printed.