include/calch.h

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
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  35
  36 #ifndef _calch_h
  37 #define _calch_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #include "typedefs.h"
  44
  45 #ifdef __cplusplus
  46 extern "C" {
  47 #endif
  48
  49 extern void calc_h_pos(int nht, rvec xa[], rvec xh[], int *l);
  50 /*
  51  *    w.f. van gunsteren, groningen, july 1981
  52  *
  53  *    translated to c d. van der spoel groningen jun 1993
  54  *    added option 5 jan 95
  55  *
  56  *    subroutine genh (nht,nh,na,d,alfa,x)
  57  *
  58  *    genh generates cartesian coordinates for hydrogen atoms
  59  *    using the coordinates of neighbour atoms.
  60  *
  61  *    nht      : type of hydrogen attachment (see manual)
  62  *    xh(1.. ) : atomic positions of the hydrogen atoms that are to be
  63  *               generated
  64  *    xa(1..4) : atomic positions of the control atoms i, j and k and l
  65  *    default bond lengths and angles are defined internally
  66  *
  67  *    l : dynamically changed index
  68  */
  69
  70 #ifdef __cplusplus
  71 }
  72 #endif
  73
  74 #endif  /* _calch_h */