/usr/include/gromacs/legacyheaders/ebin.h

/*
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#ifndef _ebin_h
#define _ebin_h

#include <stdio.h>

#include "gromacs/fileio/enxio.h"
#include "gromacs/legacyheaders/types/energy.h"
#include "gromacs/utility/basedefinitions.h"

#ifdef __cplusplus
extern "C" {
#endif


/* This is a running averaging structure ('energy bin') for use during mdrun. */
typedef struct {
    int             nener;
    gmx_enxnm_t    *enm;
    gmx_int64_t     nsteps;
    gmx_int64_t     nsum;
    t_energy       *e;
    gmx_int64_t     nsteps_sim;
    gmx_int64_t     nsum_sim;
    t_energy       *e_sim;
} t_ebin;

enum {
    eprNORMAL, eprAVER, eprRMS, eprNR
};

t_ebin *mk_ebin(void);
/* Create an energy bin */

int get_ebin_space(t_ebin *eb, int nener, const char *enm[], const char *unit);

/* Create space in the energy bin and register names.
 * The enm array must be static, because the contents are not copied,
 * but only the pointers.
 * Function returns an index number that must be used in subsequent
 * calls to add_ebin.
 */

void add_ebin(t_ebin *eb, int index, int nener, real ener[], gmx_bool bSum);
/* Add nener reals (eg. energies, box-lengths, pressures) to the
 * energy bin at position index.
 * If bSum is TRUE then the reals are also added to the sum
 * and sum of squares.
 */

void ebin_increase_count(t_ebin *eb, gmx_bool bSum);
/* Increase the counters for the sums.
 * This routine should be called AFTER all add_ebin calls for this step.
 */

void reset_ebin_sums(t_ebin *eb);
/* Reset the average and fluctuation sums */

void pr_ebin(FILE *fp, t_ebin *eb, int index, int nener, int nperline,
             int prmode, gmx_bool bPrHead);
/* Print the contents of the energy bin. If nener = -1 ALL energies from
 * index to the end will be printed. We will print nperline entries on a text
 * line (advisory <= 5). prmode may be any of the above listed enum values.
 * tsteps is used only when eprAVER or eprRMS is set.
 * If bPrHead than the header is printed.
 */

#ifdef __cplusplus
}
#endif

#endif  /* _ebin_h */
libgromacs-dev 5.1.2-1ubuntu1 / usr / include / gromacs / legacyheaders / ebin.h
