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 2.0
  11  *
  12  * Copyright (c) 1991-1999
  13  * BIOSON Research Institute, Dept. of Biophysical Chemistry
  14  * University of Groningen, The Netherlands
  15  *
  16  * Please refer to:
  17  * GROMACS: A message-passing parallel molecular dynamics implementation
  18  * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
  19  * Comp. Phys. Comm. 91, 43-56 (1995)
  20  *
  21  * Also check out our WWW page:
  22  * http://md.chem.rug.nl/~gmx
  23  * or e-mail to:
  24  * gromacs@chem.rug.nl
  25  *
  26  * And Hey:
  27  * Good ROcking Metal Altar for Chronical Sinners
  28  */
  29
  30 #ifndef _calch_h
  31 #define _calch_h
  32
  33 static char *SRCID_calch_h = "$Id$";
  34
  35 #ifdef HAVE_IDENT
  36 #ident  "@(#) calch.h 1.8 2/2/97"
  37 #endif /* HAVE_IDENT */
  38 #include "typedefs.h"
  39
  40 extern void calc_h_pos(int nht, rvec xa[], rvec xh[]);
  41 /*
  42  *    w.f. van gunsteren, groningen, july 1981
  43  *
  44  *    translated to c d. van der spoel groningen jun 1993
  45  *    added option 5 jan 95
  46  *
  47  *    subroutine genh (nht,nh,na,d,alfa,x)
  48  *
  49  *    genh generates cartesian coordinates for hydrogen atoms
  50  *    using the coordinates of neighbour atoms.
  51  *
  52  *    nht      : type of hydrogen attachment (see manual)
  53  *    xh(1.. ) : atomic positions of the hydrogen atoms that are to be
  54  *               generated
  55  *    xa(1..4) : atomic positions of the control atoms i, j and k and l
  56  *    default bond lengths and angles are defined internally
  57  */
  58
  59 #endif  /* _calch_h */