include/ebin.h

   1 /*
   2  * $Id$
   3  *
   4  *       This source code is part of
   5  *
   6  *        G   R   O   M   A   C   S
   7  *
   8  * GROningen MAchine for Chemical Simulations
   9  *
  10  *               VERSION 2.0
  11  *
  12  * Copyright (c) 1991-1999
  13  * BIOSON Research Institute, Dept. of Biophysical Chemistry
  14  * University of Groningen, The Netherlands
  15  *
  16  * Please refer to:
  17  * GROMACS: A message-passing parallel molecular dynamics implementation
  18  * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
  19  * Comp. Phys. Comm. 91, 43-56 (1995)
  20  *
  21  * Also check out our WWW page:
  22  * http://md.chem.rug.nl/~gmx
  23  * or e-mail to:
  24  * gromacs@chem.rug.nl
  25  *
  26  * And Hey:
  27  * Good ROcking Metal Altar for Chronical Sinners
  28  */
  29
  30 #ifndef _ebin_h
  31 #define _ebin_h
  32
  33 static char *SRCID_ebin_h = "$Id$";
  34
  35 #ifdef HAVE_IDENT
  36 #ident  "@(#) ebin.h 1.10 5/2/97"
  37 #endif /* HAVE_IDENT */
  38 #include "sysstuff.h"
  39 #include "typedefs.h"
  40
  41 typedef struct {
  42   int      nener;
  43   char     **enm;
  44   t_energy *e;
  45 } t_ebin;
  46
  47 enum { eprNORMAL, eprAVER, eprRMS, eprNR };
  48
  49 extern t_ebin *mk_ebin(void);
  50 /* Create an energy bin */
  51
  52 extern int get_ebin_space(t_ebin *eb,int nener,char *enm[]);
  53 /* Create space in the energy bin and register names.
  54  * The enm array must be static, because the contents are not copied,
  55  * but only the pointers.
  56  * Function returns an index number that must be used in subsequent
  57  * calls to add_ebin.
  58  */
  59
  60 extern void add_ebin(t_ebin *eb,int index,int nener,real ener[],int step);
  61 /* Add nener reals (eg. energies, box-lengths, pressures) to the
  62  * energy bin at position index.
  63  */
  64
  65 extern void pr_ebin(FILE *fp,t_ebin *eb,int index,int nener,int nperline,
  66                     int prmode,int tsteps,bool bPrHead);
  67 /* Print the contents of the energy bin. If nener = -1 ALL energies from
  68  * index to the end will be printed. We will print nperline entries on a text
  69  * line (advisory <= 5). prmode may be any of the above listed enum values.
  70  * tsteps is used only when eprAVER or eprRMS is set.
  71  * If bPrHead than the header is printed.
  72  */
  73
  74
  75
  76 #endif  /* _ebin_h */