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.
  19  *
  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
  22  * bugs must be traceable. We will be happy to consider code for
  23  * inclusion in the official distribution, but derived work must not
  24  * be called official GROMACS. Details are found in the README & COPYING
  25  * files - if they are missing, get the official version at www.gromacs.org.
  26  *
  27  * To help us fund GROMACS development, we humbly ask that you cite
  28  * the papers on the package - you can find them in the top README file.
  29  *
  30  * For more info, check our website at http://www.gromacs.org
  31  *
  32  * And Hey:
  33  * Gromacs Runs On Most of All Computer Systems
  34  */
  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 typedef struct {
  49   int        nener;
  50   gmx_enxnm_t *enm;
  51   gmx_step_t nsteps;
  52   gmx_step_t nsum;
  53   t_energy   *e;
  54   gmx_step_t nsteps_sim;
  55   gmx_step_t nsum_sim;
  56   t_energy   *e_sim;
  57 } t_ebin;
  58
  59 enum { eprNORMAL, eprAVER, eprRMS, eprNR };
  60
  61 extern t_ebin *mk_ebin(void);
  62 /* Create an energy bin */
  63
  64 extern int get_ebin_space(t_ebin *eb,int nener,const char *enm[],const char *unit);
  65
  66 /* Create space in the energy bin and register names.
  67  * The enm array must be static, because the contents are not copied,
  68  * but only the pointers.
  69  * Function returns an index number that must be used in subsequent
  70  * calls to add_ebin.
  71  */
  72
  73 extern void add_ebin(t_ebin *eb,int index,int nener,real ener[],bool bSum);
  74 /* Add nener reals (eg. energies, box-lengths, pressures) to the
  75  * energy bin at position index.
  76  * If bSum is TRUE then the reals are also added to the sum
  77  * and sum of squares.
  78  */
  79
  80 extern void ebin_increase_count(t_ebin *eb,bool bSum);
  81 /* Increase the counters for the sums.
  82  * This routine should be called AFTER all add_ebin calls for this step.
  83  */
  84
  85 extern void reset_ebin_sums(t_ebin *eb);
  86 /* Reset the average and fluctuation sums */
  87
  88 extern void pr_ebin(FILE *fp,t_ebin *eb,int index,int nener,int nperline,
  89                     int prmode,bool bPrHead);
  90 /* Print the contents of the energy bin. If nener = -1 ALL energies from
  91  * index to the end will be printed. We will print nperline entries on a text
  92  * line (advisory <= 5). prmode may be any of the above listed enum values.
  93  * tsteps is used only when eprAVER or eprRMS is set.
  94  * If bPrHead than the header is printed.
  95  */
  96
  97
  98
  99 #endif  /* _ebin_h */