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
  17  * as published by the Free Software Foundation; either version 2
  18  * of the License, or (at your option) any later version.
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  21  * scientific software is very special. Version control is crucial -
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  35
  36 #ifndef _ebin_h
  37 #define _ebin_h
  38
  39 #include "sysstuff.h"
  40 #include "typedefs.h"
  41 #include "enxio.h"
  42
  43 #ifdef __cplusplus
  44 extern "C" {
  45 #endif
  46
  47
  48 /* This is a running averaging structure ('energy bin') for use during mdrun. */
  49 typedef struct {
  50   int        nener;
  51   gmx_enxnm_t *enm;
  52   gmx_large_int_t nsteps;
  53   gmx_large_int_t nsum;
  54   t_energy   *e;
  55   gmx_large_int_t nsteps_sim;
  56   gmx_large_int_t nsum_sim;
  57   t_energy   *e_sim;
  58 } t_ebin;
  59
  60 enum { eprNORMAL, eprAVER, eprRMS, eprNR };
  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 #ifdef __cplusplus
  99 }
 100 #endif
 101
 102 #endif  /* _ebin_h */