include/genhydro.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 _genhydro_h
  31 #define _genhydro_h
  32
  33 static char *SRCID_genhydro_h = "$Id$";
  34
  35 #include "pdbio.h"
  36 #include "hackblock.h"
  37
  38 extern int add_h(t_atoms **pdbaptr, rvec *xptr[], int nah, t_hackblock ah[],
  39                  t_hackblock *ntdb, t_hackblock *ctdb, int rN, int rC);
  40 /* Generate hydrogen atoms and N and C terminal patches.
  41  * ntdb and ctdb may be NULL, no replacement will be done then.
  42  * rN is the residue number of the N-terminus,
  43  * rC is the residue number of the C-terminus
  44  * return the New total number of atoms
  45  */
  46
  47 extern void protonate(t_atoms **atoms,rvec **x);
  48 /* Protonate protein molecule */
  49
  50 extern void deprotonate(t_atoms *atoms,rvec *x);
  51 /* Deprotonate any molecule: all atoms whose name begins with H will be
  52  * removed
  53  */
  54
  55 #endif
  56