include/calch.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 -
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  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
  33 #ifndef _calch_h
  34 #define _calch_h
  35
  36 static char *SRCID_calch_h = "$Id$";
  37 #ifdef HAVE_CONFIG_H
  38 #include <config.h>
  39 #endif
  40
  41 #ifdef HAVE_IDENT
  42 #ident  "@(#) calch.h 1.8 2/2/97"
  43 #endif /* HAVE_IDENT */
  44 #include "typedefs.h"
  45
  46 extern void calc_h_pos(int nht, rvec xa[], rvec xh[]);
  47 /*
  48  *    w.f. van gunsteren, groningen, july 1981
  49  *
  50  *    translated to c d. van der spoel groningen jun 1993
  51  *    added option 5 jan 95
  52  *
  53  *    subroutine genh (nht,nh,na,d,alfa,x)
  54  *
  55  *    genh generates cartesian coordinates for hydrogen atoms
  56  *    using the coordinates of neighbour atoms.
  57  *
  58  *    nht      : type of hydrogen attachment (see manual)
  59  *    xh(1.. ) : atomic positions of the hydrogen atoms that are to be
  60  *               generated
  61  *    xa(1..4) : atomic positions of the control atoms i, j and k and l
  62  *    default bond lengths and angles are defined internally
  63  */
  64
  65 #endif  /* _calch_h */