include/ebin.h

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
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  35
  36 #ifndef _ebin_h
  37 #define _ebin_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43
  44 #include "sysstuff.h"
  45 #include "typedefs.h"
  46 #include "enxio.h"
  47
  48 #ifdef __cplusplus
  49 extern "C" {
  50 #endif
  51
  52
  53 /* This is a running averaging structure ('energy bin') for use during mdrun. */
  54 typedef struct {
  55   int        nener;
  56   gmx_enxnm_t *enm;
  57   gmx_large_int_t nsteps;
  58   gmx_large_int_t nsum;
  59   t_energy   *e;
  60   gmx_large_int_t nsteps_sim;
  61   gmx_large_int_t nsum_sim;
  62   t_energy   *e_sim;
  63 } t_ebin;
  64
  65 enum { eprNORMAL, eprAVER, eprRMS, eprNR };
  66
  67 extern t_ebin *mk_ebin(void);
  68 /* Create an energy bin */
  69
  70 extern 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 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
  83  * and sum of squares.
  84  */
  85
  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.
  89  */
  90
  91 extern void reset_ebin_sums(t_ebin *eb);
  92 /* Reset the average and fluctuation sums */
  93
  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.
 101  */
 102
 103 #ifdef __cplusplus
 104 }
 105 #endif
 106
 107 #endif  /* _ebin_h */