include/calch.h

   1 /*
   2  * $Id$
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
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   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
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  32
  33 #ifndef _calch_h
  34 #define _calch_h
  35
  36 #ifdef HAVE_CONFIG_H
  37 #include <config.h>
  38 #endif
  39
  40 #include "typedefs.h"
  41
  42 extern void calc_h_pos(int nht, rvec xa[], rvec xh[]);
  43 /*
  44  *    w.f. van gunsteren, groningen, july 1981
  45  *
  46  *    translated to c d. van der spoel groningen jun 1993
  47  *    added option 5 jan 95
  48  *
  49  *    subroutine genh (nht,nh,na,d,alfa,x)
  50  *
  51  *    genh generates cartesian coordinates for hydrogen atoms
  52  *    using the coordinates of neighbour atoms.
  53  *
  54  *    nht      : type of hydrogen attachment (see manual)
  55  *    xh(1.. ) : atomic positions of the hydrogen atoms that are to be
  56  *               generated
  57  *    xa(1..4) : atomic positions of the control atoms i, j and k and l
  58  *    default bond lengths and angles are defined internally
  59  */
  60
  61 #endif  /* _calch_h */