More modular position handling.
[gromacs/qmmm-gamess-us.git] / include / calcmu.h
blobf0438739d5aff6fbbd32ba7f4785969b65e45e6b
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.
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.
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.
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.
30 * For more info, check our website at http://www.gromacs.org
32 * And Hey:
33 * Gromacs Runs On Most of All Computer Systems
36 #ifndef _calcmu_h
37 #define _calcmu_h
39 #ifdef HAVE_CONFIG_H
40 #include <config.h>
41 #endif
43 #include "typedefs.h"
44 #include "network.h"
46 extern void calc_mu(int start,int homenr,rvec x[],real q[],real qB[],
47 int nChargePerturbed,
48 dvec mu,dvec mu_B);
50 extern bool read_mu(FILE *fp,rvec mu,real *vol);
51 /* Return true on succes */
53 #endif