include/mdatoms.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 _mdatoms_h
  31 #define _mdatoms_h
  32
  33 static char *SRCID_mdatoms_h = "$Id$";
  34
  35 #include "typedefs.h"
  36
  37 extern t_mdatoms *atoms2md(t_atoms *atoms,ivec nFreeze[],
  38                            bool bLD,bool bPert,bool bFree);
  39 /* This routine copies the atoms->atom struct into a t_mdatoms struct
  40  * and then frees the atoms->atom struct if bFree is set.
  41  */
  42
  43 extern void md2atoms(t_mdatoms *md,t_atoms *atoms,bool bFree);
  44 /* And vice versa */
  45 #endif