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53 /* This is a running averaging structure ('energy bin') for use during mdrun. */
57 gmx_large_int_t nsteps
;
60 gmx_large_int_t nsteps_sim
;
61 gmx_large_int_t nsum_sim
;
65 enum { eprNORMAL
, eprAVER
, eprRMS
, eprNR
};
67 extern t_ebin
*mk_ebin(void);
68 /* Create an energy bin */
70 extern int get_ebin_space(t_ebin
*eb
,int nener
,const char *enm
[],const char *unit
);
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
79 extern void add_ebin(t_ebin
*eb
,int index
,int nener
,real ener
[],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
86 extern void ebin_increase_count(t_ebin
*eb
,bool bSum
);
87 /* Increase the counters for the sums.
88 * This routine should be called AFTER all add_ebin calls for this step.
91 extern void reset_ebin_sums(t_ebin
*eb
);
92 /* Reset the average and fluctuation sums */
94 extern void pr_ebin(FILE *fp
,t_ebin
*eb
,int index
,int nener
,int nperline
,
95 int prmode
,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.