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
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   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
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  13  * check out http://www.gromacs.org for more information.
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  35
  36 #ifndef _calch_h
  37 #define _calch_h
  38
  39 #include "typedefs.h"
  40
  41 #ifdef __cplusplus
  42 extern "C" {
  43 #endif
  44
  45 void calc_h_pos(int nht, rvec xa[], rvec xh[], int *l);
  46 /*
  47  *    w.f. van gunsteren, groningen, july 1981
  48  *
  49  *    translated to c d. van der spoel groningen jun 1993
  50  *    added option 5 jan 95
  51  *
  52  *    subroutine genh (nht,nh,na,d,alfa,x)
  53  *
  54  *    genh generates cartesian coordinates for hydrogen atoms
  55  *    using the coordinates of neighbour atoms.
  56  *
  57  *    nht      : type of hydrogen attachment (see manual)
  58  *    xh(1.. ) : atomic positions of the hydrogen atoms that are to be
  59  *               generated
  60  *    xa(1..4) : atomic positions of the control atoms i, j and k and l
  61  *    default bond lengths and angles are defined internally
  62  *
  63  *    l : dynamically changed index
  64  */
  65
  66 #ifdef __cplusplus
  67 }
  68 #endif
  69
  70 #endif  /* _calch_h */