4 * This source code is part of
8 * GROningen MAchine for Chemical Simulations
12 * Copyright (c) 1991-2001
13 * BIOSON Research Institute, Dept. of Biophysical Chemistry
14 * University of Groningen, The Netherlands
16 * This program is free software; you can redistribute it and/or
17 * modify it under the terms of the GNU General Public License
18 * as published by the Free Software Foundation; either version 2
19 * of the License, or (at your option) any later version.
21 * If you want to redistribute modifications, please consider that
22 * scientific software is very special. Version control is crucial -
23 * bugs must be traceable. We will be happy to consider code for
24 * inclusion in the official distribution, but derived work must not
25 * be called official GROMACS. Details are found in the README & COPYING
26 * files - if they are missing, get the official version at www.gromacs.org.
28 * To help us fund GROMACS development, we humbly ask that you cite
29 * the papers on the package - you can find them in the top README file.
31 * Do check out http://www.gromacs.org , or mail us at gromacs@gromacs.org .
34 * Giving Russians Opium May Alter Current Situation
36 static char *SRCID_gbutil_h = "$Id$";
41 extern void rotate_conf(int natom,rvec *x,rvec *v,real alfa, real beta,real gamma);
42 /*rotate() rotates a configuration alfa degrees around the x_axis and beta degrees around the y_axis, *v can be NULL */
44 extern void orient(int natom,rvec *x,rvec *v, rvec angle,matrix box);
45 /*orient() rotates a configuration until the largest atom-atom distance is
46 *placed along the z-axis and the second largest distance is placed along
47 *the y-axis. Finally the third longest distance is placed along the x-axis
50 extern void genconf(t_atoms *atoms,rvec *x,rvec *v,real *r,matrix box,ivec n_box);
51 /*genconf() generates a new configuration by adding boxes*/
52 extern void gen_box(int NTB,int natoms,rvec *x, matrix box,rvec box_space,
54 /* gen_box() generates a box around a configuration, box_space is optional
55 * extra space around it. If NTB = 1 then a truncated octahedon will be
56 * generated (don't!) if bCenter then coordinates will be centered in the