Fixed a bug in the pdb-writing code.
[gromacs.git] / include / types / energy.h
blobb0e89f9ebb1fa94c749ae1bd73e79a10ace7f8bc
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 3.1
11 * Copyright (c) 1991-2001, University of Groningen, The Netherlands
12 * This program is free software; you can redistribute it and/or
13 * modify it under the terms of the GNU General Public License
14 * as published by the Free Software Foundation; either version 2
15 * of the License, or (at your option) any later version.
17 * If you want to redistribute modifications, please consider that
18 * scientific software is very special. Version control is crucial -
19 * bugs must be traceable. We will be happy to consider code for
20 * inclusion in the official distribution, but derived work must not
21 * be called official GROMACS. Details are found in the README & COPYING
22 * files - if they are missing, get the official version at www.gromacs.org.
24 * To help us fund GROMACS development, we humbly ask that you cite
25 * the papers on the package - you can find them in the top README file.
27 * For more info, check our website at http://www.gromacs.org
29 * And Hey:
30 * Gnomes, ROck Monsters And Chili Sauce
32 #ifdef HAVE_CONFIG_H
33 #include <config.h>
34 #endif
36 typedef struct {
37 real e; /* The current energy. */
38 double eav; /* The running average */
39 double esum; /* The sum of energies until now. */
40 real e2sum; /* The sum of the square of energies until now */
41 } t_energy;