src/gromacs/gmxpreprocess/calch.h

   1 /*
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  37 #ifndef GMX_PREPROCESS_CALCH_H
  38 #define GMX_PREPROCESS_CALCH_H
  39
  40 #include "gromacs/math/vectypes.h"
  41
  42 void calc_h_pos(int nht, rvec xa[], rvec xh[], int *l);
  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  *    l : dynamically changed index
  61  */
  62
  63 #endif