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 3.1
  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.
  16  *
  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.
  23  *
  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.
  26  *
  27  * For more info, check our website at http://www.gromacs.org
  28  *
  29  * And Hey:
  30  * Grunge ROck MAChoS
  31  */
  32 static char *SRCID_gbutil_h = "$Id$";
  33 #ifdef HAVE_CONFIG_H
  34 #include <config.h>
  35 #endif
  36
  37 extern void rotate_conf(int natom,rvec *x,rvec *v,real alfa, real beta,real gamma);
  38 /*rotate() rotates a configuration alfa degrees around the x_axis and beta degrees around the y_axis, *v can be NULL */
  39
  40 extern void orient(int natom,rvec *x,rvec *v, rvec angle,matrix box);
  41 /*orient() rotates a configuration until the largest atom-atom distance is
  42  *placed along the z-axis and the second largest distance is placed along
  43  *the y-axis. Finally the third longest distance is placed along the x-axis
  44  */
  45
  46 extern void genconf(t_atoms *atoms,rvec *x,rvec *v,real *r,matrix box,ivec n_box);
  47 /*genconf() generates a new configuration by adding boxes*/
  48 extern void gen_box(int NTB,int natoms,rvec *x, matrix box,rvec box_space,
  49                     bool bCenter);
  50 /* gen_box() generates a box around a configuration, box_space is optional
  51  * extra space around it. If NTB = 1 then a truncated octahedon will be
  52  * generated (don't!) if bCenter then coordinates will be centered in the
  53  * genereated box
  54  */