4 * This source code is part of
8 * GROningen MAchine for Chemical Simulations
12 * Copyright (c) 1991-1999
13 * BIOSON Research Institute, Dept. of Biophysical Chemistry
14 * University of Groningen, The Netherlands
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)
21 * Also check out our WWW page:
22 * http://md.chem.rug.nl/~gmx
27 * Good ROcking Metal Altar for Chronical Sinners
33 static char *SRCID_ebin_h = "$Id$";
40 #ident "@(#) ebin.h 1.10 5/2/97"
41 #endif /* HAVE_IDENT */
51 enum { eprNORMAL, eprAVER, eprRMS, eprNR };
53 extern t_ebin *mk_ebin(void);
54 /* Create an energy bin */
56 extern int get_ebin_space(t_ebin *eb,int nener,char *enm[]);
57 /* Create space in the energy bin and register names.
58 * The enm array must be static, because the contents are not copied,
59 * but only the pointers.
60 * Function returns an index number that must be used in subsequent
64 extern void add_ebin(t_ebin *eb,int index,int nener,real ener[],int step);
65 /* Add nener reals (eg. energies, box-lengths, pressures) to the
66 * energy bin at position index.
69 extern void pr_ebin(FILE *fp,t_ebin *eb,int index,int nener,int nperline,
70 int prmode,int tsteps,bool bPrHead);
71 /* Print the contents of the energy bin. If nener = -1 ALL energies from
72 * index to the end will be printed. We will print nperline entries on a text
73 * line (advisory <= 5). prmode may be any of the above listed enum values.
74 * tsteps is used only when eprAVER or eprRMS is set.
75 * If bPrHead than the header is printed.