include/gbutil.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 3.2.0
  11  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  12  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  13  * Copyright (c) 2001-2004, The GROMACS development team,
  14  * check out http://www.gromacs.org for more information.
  15
  16  * This program is free software; you can redistribute it and/or
  17  * modify it under the terms of the GNU General Public License
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  19  * of the License, or (at your option) any later version.
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  35  */
  36 #ifdef HAVE_CONFIG_H
  37 #include <config.h>
  38 #endif
  39
  40 extern void rotate_conf(int natom,rvec *x,rvec *v,real alfa, real beta,real gamma);
  41 /*rotate() rotates a configuration alfa degrees around the x_axis and beta degrees around the y_axis, *v can be NULL */
  42
  43 extern void orient(int natom,rvec *x,rvec *v, rvec angle,matrix box);
  44 /*orient() rotates a configuration until the largest atom-atom distance is
  45  *placed along the z-axis and the second largest distance is placed along
  46  *the y-axis. Finally the third longest distance is placed along the x-axis
  47  */
  48
  49 extern void genconf(t_atoms *atoms,rvec *x,rvec *v,real *r,matrix box,ivec n_box);
  50 /*genconf() generates a new configuration by adding boxes*/
  51 extern void gen_box(int NTB,int natoms,rvec *x, matrix box,rvec box_space,
  52                     bool bCenter);
  53 /* gen_box() generates a box around a configuration, box_space is optional
  54  * extra space around it. If NTB = 1 then a truncated octahedon will be
  55  * generated (don't!) if bCenter then coordinates will be centered in the
  56  * genereated box
  57  */